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{
"id": "jvasp-119707",
"created_at": "2022-09-04T14:38:52.495912Z",
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"structure_string": "La1 Mo6 Se8\n1.0\n6.840362 0.003199 0.165950\n0.162051 6.838443 0.165950\n0.003274 0.003199 6.842373\nLa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.761030 0.438433 0.576616 Mo\n0.438432 0.576616 0.761030 Mo\n0.576616 0.761030 0.438433 Mo\n0.423383 0.238970 0.561567 Mo\n0.561567 0.423384 0.238969 Mo\n0.238969 0.561567 0.423384 Mo\n0.622161 0.246265 0.880694 Se\n0.880694 0.622163 0.246264 Se\n0.757605 0.757606 0.757606 Se\n0.246264 0.880695 0.622163 Se\n0.753735 0.119305 0.377837 Se\n0.242394 0.242394 0.242394 Se\n0.119305 0.377837 0.753735 Se\n0.377838 0.753735 0.119305 Se\n",
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{
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"structure_string": "Ca2 H16 C12 O8\n1.0\n4.288703 0.102658 -0.201105\n-0.085112 7.321279 -0.750481\n0.029140 0.082479 10.185207\nCa H C O\n2 16 12 8\ndirect\n0.035139 0.516880 0.217920 Ca\n0.035139 0.016880 0.217919 Ca\n0.206638 0.391349 0.660443 H\n0.206637 0.891350 0.660443 H\n0.239805 0.159323 0.605655 H\n0.239805 0.659323 0.605655 H\n0.761073 0.214430 0.512312 H\n0.761073 0.714430 0.512312 H\n0.736279 0.945195 0.568386 H\n0.736279 0.445195 0.568386 H\n0.698801 0.863828 0.806179 H\n0.709717 0.128048 0.757326 H\n0.709716 0.628048 0.757325 H\n0.162527 0.335011 0.891672 H\n0.162527 0.835011 0.891672 H\n0.172420 0.101115 0.845883 H\n0.172419 0.601115 0.845883 H\n0.698802 0.363828 0.806179 H\n0.377622 0.279820 0.641920 C\n0.323136 0.217981 0.878493 C\n0.323135 0.717981 0.878493 C\n0.552010 0.246486 0.772157 C\n0.552010 0.746485 0.772158 C\n0.377622 0.779820 0.641920 C\n0.431482 0.861112 0.404481 C\n0.593366 0.826126 0.534949 C\n0.448976 0.180760 0.015041 C\n0.448974 0.680761 0.015042 C\n0.431482 0.361111 0.404481 C\n0.593365 0.326125 0.534950 C\n0.560211 0.963973 0.328153 O\n0.163523 0.791206 0.373930 O\n0.163523 0.291206 0.373930 O\n0.690933 0.583602 0.031515 O\n0.690934 0.083602 0.031515 O\n0.279758 0.743656 0.111205 O\n0.279759 0.243657 0.111206 O\n0.560210 0.463973 0.328153 O\n",
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{
"id": "jvasp-32178",
"created_at": "2022-09-04T14:37:36.904551Z",
"updated_at": "2022-09-04T14:37:36.904577Z",
"structure_string": "H16 Pt2 N4 Cl4 O4\n1.0\n5.750514 0.000000 -1.674774\n0.000000 6.765941 0.000000\n0.027520 0.000000 8.222376\nH Pt N Cl O\n16 2 4 4 4\ndirect\n0.646873 0.258430 0.441552 H\n0.812276 0.616784 0.718650 H\n0.812276 0.883215 0.218650 H\n0.187723 0.383215 0.281351 H\n0.877332 0.347550 0.080847 H\n0.122667 0.847550 0.419153 H\n0.122667 0.652450 0.919154 H\n0.877332 0.152450 0.580848 H\n0.187723 0.116785 0.781351 H\n0.141290 0.846531 0.630135 H\n0.141290 0.653469 0.130134 H\n0.858710 0.153469 0.369866 H\n0.646873 0.241570 0.941552 H\n0.353126 0.741570 0.558449 H\n0.858710 0.346531 0.869866 H\n0.353126 0.758429 0.058449 H\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.177099 0.733986 0.031523 N\n0.177099 0.766014 0.531523 N\n0.822900 0.233986 0.468477 N\n0.822900 0.266014 0.968478 N\n0.349749 0.334455 0.621287 Cl\n0.650250 0.834455 0.878714 Cl\n0.650250 0.665544 0.378714 Cl\n0.349749 0.165545 0.121287 Cl\n0.055368 0.473937 0.267872 O\n0.944632 0.973937 0.232129 O\n0.944632 0.526062 0.732129 O\n0.055368 0.026062 0.767872 O\n",
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"formula_full": "H16 Pt2 N4 Cl4 O4",
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{
"id": "jvasp-105016",
"created_at": "2022-09-04T14:36:48.022276Z",
"updated_at": "2022-09-04T14:36:48.022304Z",
"structure_string": "K2 Sc1 Ag1 Br6\n1.0\n6.650589 -0.000000 3.839719\n2.216863 6.270235 3.839719\n-0.000000 -0.000000 7.679438\nK Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.757118 0.242883 0.242882 Br\n0.242882 0.242883 0.757118 Br\n0.242882 0.757118 0.757118 Br\n0.242882 0.757118 0.242882 Br\n0.757118 0.242883 0.757118 Br\n0.757117 0.757118 0.242882 Br\n",
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{
"id": "jvasp-57814",
"created_at": "2022-09-04T14:38:02.061002Z",
"updated_at": "2022-09-04T14:38:02.061019Z",
"structure_string": "K2 Y1 Nb5 O15\n1.0\n3.969082 0.000000 0.000000\n0.000000 8.653168 -3.473407\n0.000000 0.000040 9.324262\nK Y Nb O\n2 1 5 15\ndirect\n0.000000 0.699841 0.300159 K\n0.000000 0.300159 0.699841 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.058109 0.317446 Nb\n0.500000 0.317446 0.058109 Nb\n0.500000 0.941892 0.682554 Nb\n0.500000 0.682555 0.941891 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.500000 0.500000 O\n0.000000 0.723919 0.953868 O\n0.500000 0.272181 0.458282 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.276081 0.046131 O\n0.500000 0.727820 0.541717 O\n0.500000 0.165136 0.834864 O\n0.000000 0.046131 0.276081 O\n0.500000 0.874516 0.874515 O\n0.500000 0.541718 0.727819 O\n0.500000 0.458283 0.272180 O\n0.500000 0.834864 0.165136 O\n0.500000 0.125485 0.125485 O\n0.000000 0.953869 0.723919 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:39.000007Z",
"updated_at": "2022-09-04T14:38:39.000031Z",
"structure_string": "K2 Tl1 As1 Cl6\n1.0\n6.650644 -0.000000 3.839751\n2.216882 6.270287 3.839751\n0.000000 0.000000 7.679502\nK Tl As Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769725 0.230274 0.230274 Cl\n0.230274 0.230274 0.769726 Cl\n0.230274 0.769726 0.769726 Cl\n0.230274 0.769726 0.230274 Cl\n0.769725 0.230274 0.769726 Cl\n0.769725 0.769726 0.230274 Cl\n",
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{
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"created_at": "2022-09-04T14:37:28.431548Z",
"updated_at": "2022-09-04T14:37:28.431567Z",
"structure_string": "Ca4 Cr6 O16\n1.0\n2.976835 -5.156030 -0.000000\n2.976835 5.156030 -0.000000\n0.000000 -0.000000 10.432794\nCa Cr O\n4 6 16\ndirect\n0.666666 0.333332 0.977254 Ca\n0.333332 0.666666 0.477254 Ca\n0.666666 0.333332 0.567263 Ca\n0.333332 0.666666 0.067263 Ca\n0.163266 0.326533 0.754756 Cr\n0.836733 0.163266 0.254756 Cr\n0.326533 0.163266 0.254756 Cr\n0.836732 0.673465 0.254756 Cr\n0.673465 0.836732 0.754756 Cr\n0.163266 0.836733 0.754756 Cr\n0.476673 0.523326 0.653782 O\n0.953347 0.476672 0.153782 O\n0.333332 0.666666 0.853153 O\n0.000000 0.000000 0.156022 O\n0.000000 0.000000 0.656022 O\n0.523326 0.476673 0.153782 O\n0.046652 0.523326 0.653782 O\n0.155272 0.844726 0.342397 O\n0.155273 0.310547 0.342397 O\n0.310547 0.155273 0.842397 O\n0.844726 0.155272 0.842397 O\n0.476672 0.953347 0.653782 O\n0.689451 0.844726 0.342397 O\n0.844726 0.689451 0.842397 O\n0.523326 0.046652 0.153782 O\n0.666666 0.333332 0.353153 O\n",
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{
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"structure_string": "Yb1 Mn28\n1.0\n7.038345 -0.000000 -2.488431\n-3.519172 6.095385 -2.488431\n-0.000000 -0.000000 7.465292\nYb Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Yb\n0.623662 0.623663 0.822000 Mn\n0.198337 0.000000 0.376337 Mn\n0.000000 0.198338 0.376338 Mn\n0.801663 0.801663 0.178000 Mn\n0.801662 0.178000 0.801662 Mn\n0.000000 0.376338 0.198338 Mn\n0.198338 0.376338 0.000000 Mn\n0.376337 0.000000 0.198337 Mn\n0.178000 0.801663 0.801663 Mn\n0.376337 0.198338 0.000000 Mn\n0.606493 0.286959 0.606493 Mn\n0.286959 0.606494 0.606494 Mn\n0.822000 0.623663 0.623663 Mn\n0.606493 0.606494 0.286959 Mn\n0.000000 0.680466 0.393507 Mn\n0.319535 0.319535 0.713041 Mn\n0.319535 0.713042 0.319535 Mn\n0.000000 0.393507 0.680465 Mn\n0.680465 0.393507 0.000000 Mn\n0.393506 0.000000 0.680465 Mn\n0.713041 0.319535 0.319535 Mn\n0.393507 0.680466 0.000000 Mn\n0.376585 0.376586 0.376585 Mn\n0.000000 0.000000 0.623414 Mn\n0.000000 0.623415 0.000000 Mn\n0.623414 0.000000 -0.000000 Mn\n0.680465 0.000000 0.393506 Mn\n0.623663 0.822001 0.623663 Mn\n",
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{
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{
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"created_at": "2022-09-04T14:36:57.219223Z",
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"structure_string": "Rh8 S12\n1.0\n6.045622 -0.000000 0.000000\n-0.000000 6.191866 0.000000\n0.000000 0.000000 8.556262\nRh S\n8 12\ndirect\n0.251423 0.032410 0.107010 Rh\n0.248577 0.532411 0.392990 Rh\n0.248577 0.967590 0.607010 Rh\n0.748577 0.967590 0.892990 Rh\n0.748577 0.532411 0.107010 Rh\n0.751423 0.467590 0.607010 Rh\n0.751423 0.032410 0.392990 Rh\n0.251423 0.467590 0.892990 Rh\n0.109341 0.606434 0.651577 S\n0.109341 0.893567 0.348422 S\n0.452379 0.250000 0.500000 S\n0.609341 0.606434 0.848422 S\n0.609341 0.893567 0.151577 S\n0.890659 0.106434 0.651577 S\n0.890659 0.393566 0.348422 S\n0.952379 0.250000 0.000000 S\n0.547620 0.750000 0.500000 S\n0.047620 0.750000 0.000000 S\n0.390659 0.393566 0.151577 S\n0.390659 0.106434 0.848422 S\n",
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{
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"created_at": "2022-09-04T14:37:31.113181Z",
"updated_at": "2022-09-04T14:37:31.113205Z",
"structure_string": "Ga4 Te6\n1.0\n8.474904 0.008726 0.006170\n6.367516 10.954432 -0.047498\n4.245012 4.853709 3.432090\nGa Te\n4 6\ndirect\n0.121408 0.993109 0.246179 Ga\n0.125913 0.667464 0.258119 Ga\n0.621408 0.340224 0.225507 Ga\n0.625913 0.665870 0.260511 Ga\n0.977230 0.004873 0.998342 Te\n0.010310 0.321406 0.037930 Te\n0.510309 0.011927 0.002149 Te\n0.015140 0.633789 0.028467 Te\n0.477231 0.328460 0.012961 Te\n0.515139 0.699545 0.929833 Te\n",
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"formula_reduced": "Ga2Te3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.3873976244444445,
"spacegroup": 9
}
]
}