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{
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{
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"structure_string": "Y16 Mg4 Ir4\n1.0\n8.393514 0.000000 4.845997\n2.797838 7.913481 4.845997\n-0.000000 -0.000000 9.691995\nY Mg Ir\n16 4 4\ndirect\n0.596648 0.596648 0.596648 Y\n0.186636 0.186636 0.813364 Y\n0.813364 0.813364 0.186636 Y\n0.186636 0.813364 0.186636 Y\n0.813364 0.186636 0.813364 Y\n0.186636 0.813364 0.813364 Y\n0.061549 0.061549 0.438451 Y\n0.438451 0.438451 0.061549 Y\n0.813364 0.186636 0.186636 Y\n0.438451 0.061549 0.438451 Y\n0.438451 0.061549 0.061549 Y\n0.061549 0.438451 0.438451 Y\n0.210055 0.596648 0.596648 Y\n0.596648 0.210055 0.596648 Y\n0.596648 0.596648 0.210056 Y\n0.061549 0.438451 0.061549 Y\n0.829676 0.829676 0.829676 Mg\n0.829676 0.829676 0.510974 Mg\n0.829676 0.510974 0.829676 Mg\n0.510974 0.829676 0.829676 Mg\n0.391054 0.826837 0.391054 Ir\n0.391054 0.391054 0.391054 Ir\n0.391054 0.391054 0.826837 Ir\n0.826837 0.391054 0.391055 Ir\n",
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{
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"structure_string": "V6 O3 F15\n1.0\n4.344789 -0.009448 -2.511941\n0.036450 13.356333 0.014236\n0.002919 -0.005520 5.019057\nV O F\n6 3 15\ndirect\n0.004873 0.495802 0.029792 V\n0.975034 0.004197 0.970198 V\n0.636856 0.829135 0.308414 V\n0.328484 0.670864 0.691629 V\n0.696485 0.337529 0.338176 V\n0.358269 0.162468 0.661792 V\n0.397990 0.749991 0.000036 O\n0.935360 0.416667 0.268660 O\n0.666631 0.083323 0.731319 O\n0.720588 0.415569 0.672296 F\n0.285029 0.082252 0.946057 F\n0.612770 0.751099 0.618440 F\n0.386299 0.252069 0.376949 F\n0.043605 0.581246 0.719582 F\n0.709032 0.916661 0.042401 F\n0.048201 0.084430 0.327652 F\n0.624302 0.250002 -0.000015 F\n0.289732 0.585417 0.342656 F\n0.324012 0.918754 0.280395 F\n0.947070 0.914591 0.657358 F\n0.338993 0.417752 0.053917 F\n0.994367 0.748916 0.381660 F\n0.009339 0.247925 0.623034 F\n0.666684 0.583333 0.957620 F\n",
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{
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"created_at": "2022-09-04T14:38:37.474715Z",
"updated_at": "2022-09-04T14:38:37.474736Z",
"structure_string": "Te9 Mo8 S7\n1.0\n1.868929 2.841536 0.000305\n-7.828683 9.219922 0.043413\n-1.534598 3.043426 14.407517\nTe Mo S\n9 8 7\ndirect\n0.271281 0.674618 0.108072 Te\n0.704891 0.350184 0.889981 Te\n0.033318 0.412245 0.108765 Te\n0.476769 0.075011 0.896573 Te\n0.702905 0.104275 0.385491 Te\n0.790618 0.144959 0.128723 Te\n0.478919 0.825847 0.390305 Te\n0.269657 0.922821 0.615205 Te\n0.046678 0.648655 0.609473 Te\n0.335891 0.033221 0.261636 Mo\n0.166783 0.456909 0.752763 Mo\n0.085914 0.787256 0.253508 Mo\n0.913686 0.203430 0.765925 Mo\n0.832931 0.547306 0.239384 Mo\n0.665950 0.957698 0.752848 Mo\n0.576678 0.300802 0.244919 Mo\n0.419738 0.710692 0.739266 Mo\n0.513627 0.155821 0.661275 S\n0.522322 0.899320 0.156571 S\n0.968131 0.359382 0.344832 S\n0.236236 0.590881 0.345602 S\n0.969708 0.608330 0.844044 S\n0.235254 0.840532 0.848559 S\n0.782138 0.389805 0.656285 S\n",
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{
"id": "jvasp-34132",
"created_at": "2022-09-04T14:38:37.155918Z",
"updated_at": "2022-09-04T14:38:37.155936Z",
"structure_string": "Te8 Mo8 S8\n1.0\n-1.856992 -2.824433 -0.000177\n0.000998 -0.001489 14.281857\n-7.816038 9.184301 0.000252\nTe Mo S\n8 8 8\ndirect\n0.804563 0.607421 0.804643 Te\n0.552084 0.882563 0.052161 Te\n0.424516 0.391014 0.924436 Te\n0.575794 0.623801 0.075878 Te\n0.325522 0.891014 0.325598 Te\n0.197952 0.382580 0.197870 Te\n0.174175 0.123812 0.174097 Te\n0.945385 0.107446 0.445309 Te\n0.361069 0.242729 0.360987 Mo\n0.641545 0.744148 0.641632 Mo\n0.842948 0.255655 0.842866 Mo\n0.907052 0.755654 0.407135 Mo\n0.108452 0.244166 0.608365 Mo\n0.388930 0.742703 0.889011 Mo\n0.594183 0.257403 0.094103 Mo\n0.155820 0.757394 0.155900 Mo\n0.427611 0.154572 0.927530 S\n0.057364 0.639647 0.557455 S\n0.074833 0.855480 0.574920 S\n0.692591 0.139656 0.692504 S\n0.675213 0.355490 0.675123 S\n0.807305 0.845527 0.807388 S\n0.322358 0.654570 0.322444 S\n0.942729 0.345555 0.442643 S\n",
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{
"id": "jvasp-112795",
"created_at": "2022-09-04T14:38:44.312511Z",
"updated_at": "2022-09-04T14:38:44.312541Z",
"structure_string": "Li8 Ni4 O12\n1.0\n4.867525 -0.001539 0.422151\n-2.489897 4.182489 0.422151\n0.000380 0.000669 9.493206\nLi Ni O\n8 4 12\ndirect\n0.837204 0.673506 0.500207 Li\n0.673505 0.837206 0.000207 Li\n0.499999 0.000000 0.500000 Li\n0.084051 0.915949 0.750000 Li\n0.915947 0.084052 0.250000 Li\n0.326494 0.162795 0.999794 Li\n-0.000000 0.500000 -0.000000 Li\n0.162794 0.326494 0.499793 Li\n0.582837 0.417162 0.250000 Ni\n0.249684 0.750315 0.250000 Ni\n0.750314 0.249685 0.750000 Ni\n0.417162 0.582838 0.750000 Ni\n0.402186 0.878561 0.862159 O\n0.233692 0.046110 0.363538 O\n0.597813 0.121440 0.137841 O\n0.477386 0.309440 0.637959 O\n0.878559 0.402187 0.362159 O\n0.690559 0.522614 0.862041 O\n0.046110 0.233693 0.863538 O\n0.953889 0.766308 0.136462 O\n0.309440 0.477387 0.137959 O\n0.121439 0.597814 0.637841 O\n0.522613 0.690560 0.362041 O\n0.766306 0.953891 0.636463 O\n",
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.383282 -0.020276 0.696028\n0.702383 6.344553 0.696028\n0.072304 0.064534 4.901213\nLi Mn Co O\n7 4 1 12\ndirect\n0.092001 0.429853 0.757298 Li\n0.570146 0.907998 0.242703 Li\n0.927082 0.586871 0.247024 Li\n0.413128 0.072917 0.752977 Li\n0.746114 0.749731 0.755700 Li\n0.250267 0.253885 0.244301 Li\n0.332274 0.667725 0.000001 Li\n0.006178 0.993821 0.000001 Mn\n0.496113 0.503885 0.500000 Mn\n0.830059 0.169940 0.500000 Mn\n0.666155 0.333844 0.000001 Mn\n0.168200 0.831798 0.500000 Co\n0.947827 0.280834 0.121824 O\n0.449686 0.778040 0.608659 O\n0.777505 0.450505 0.633722 O\n0.270135 0.957958 0.134058 O\n0.626218 0.601522 0.139054 O\n0.109535 0.109767 0.631049 O\n0.221959 0.550313 0.391342 O\n0.719164 0.052172 0.878177 O\n0.042041 0.729864 0.865943 O\n0.549493 0.222493 0.366279 O\n0.890231 0.890463 0.368952 O\n0.398477 0.373780 0.860947 O\n",
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"structure_string": "Cu8 Sn4 Se12\n1.0\n7.022913 0.000799 0.596154\n-3.582293 6.040570 0.596154\n-0.025135 -0.044135 13.546161\nCu Sn Se\n8 4 12\ndirect\n0.085559 0.918899 0.742383 Cu\n0.918898 0.085559 0.242383 Cu\n0.232150 0.739928 0.241350 Cu\n0.739927 0.232151 0.741350 Cu\n0.152786 0.315137 0.492013 Cu\n0.315136 0.152787 0.992013 Cu\n0.838142 0.659359 0.490858 Cu\n0.659359 0.838143 0.990858 Cu\n0.427520 0.573763 0.748958 Sn\n0.573762 0.427520 0.248958 Sn\n0.493106 0.004433 0.500098 Sn\n0.004432 0.493107 0.000098 Sn\n0.751693 0.911500 0.810624 Se\n0.114517 0.968707 0.561674 Se\n0.968706 0.114517 0.061674 Se\n0.477369 0.617630 0.548078 Se\n0.617630 0.477370 0.048078 Se\n0.557312 0.040909 0.298799 Se\n0.040908 0.557313 0.798799 Se\n0.832151 0.329153 0.560919 Se\n0.329153 0.832152 0.060919 Se\n0.394389 0.197493 0.811541 Se\n0.197492 0.394389 0.311541 Se\n0.911500 0.751693 0.310624 Se\n",
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"density": 5.450103609535801,
"density_atomic": 0.04323003764145123,
"volume": 555.1695374187585,
"volume_molar": 13.930454583332713,
"formula_full": "Y6 Cu2 Si2 Se14",
"formula_reduced": "Y3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.036273247222222,
"spacegroup": 173
},
{
"id": "jvasp-119310",
"created_at": "2022-09-04T14:38:47.119118Z",
"updated_at": "2022-09-04T14:38:47.119146Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.227524 -0.087205 -2.227214\n-2.067194 6.864443 -0.094783\n-0.035693 0.015516 6.943695\nLi Fe Mo O\n2 2 4 16\ndirect\n0.775171 0.447011 0.274694 Li\n0.224830 0.552990 0.725307 Li\n0.407934 0.096261 0.326018 Fe\n0.592066 0.903740 0.673983 Fe\n0.820559 0.964005 0.227521 Mo\n0.334814 0.573778 0.285409 Mo\n0.179442 0.035996 0.772479 Mo\n0.665187 0.426223 0.714592 Mo\n0.294172 0.282287 0.740503 O\n0.123314 0.049464 0.362606 O\n0.097413 0.482604 0.348588 O\n0.759777 0.962360 0.958955 O\n0.470928 0.374007 0.342190 O\n0.239759 0.571953 0.023075 O\n0.902588 0.517397 0.651413 O\n0.876687 0.950536 0.637395 O\n0.684143 0.136151 0.279354 O\n0.419827 0.845855 0.387381 O\n0.760242 0.428048 0.976925 O\n0.705828 0.717714 0.259498 O\n0.240223 0.037641 0.041046 O\n0.580174 0.154146 0.612619 O\n0.529073 0.625993 0.657810 O\n0.315858 0.863850 0.720647 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O",
"density": 4.306275372609101,
"density_atomic": 0.08132414716977425,
"volume": 295.11529890251444,
"volume_molar": 7.405107793418398,
"formula_full": "Li2 Fe2 Mo4 O16",
"formula_reduced": "LiFe(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.430024608333333,
"spacegroup": 2
}
]
}