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{
"id": "jvasp-122559",
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"structure_string": "Dy1 Sn7\n1.0\n6.756703 0.000000 -0.000000\n0.000000 6.756703 0.000000\n0.000000 -0.000000 6.756703\nDy Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Dy\n0.257199 0.257199 0.757199 Sn\n0.000000 0.500000 0.000000 Sn\n0.257199 0.742800 0.242801 Sn\n0.500000 0.000000 0.000000 Sn\n0.742800 0.257199 0.242801 Sn\n0.500000 0.500000 0.500000 Sn\n0.742800 0.742800 0.757199 Sn\n",
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{
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{
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"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
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{
"id": "jvasp-53170",
"created_at": "2022-09-04T14:36:38.726624Z",
"updated_at": "2022-09-04T14:36:38.726640Z",
"structure_string": "Cr2 In4 S8\n1.0\n6.577848 -0.145224 3.724928\n2.055698 6.250062 3.724928\n0.000000 0.000000 7.449858\nCr In S\n2 4 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.014067 0.014067 0.985933 In\n0.235933 0.235933 0.264067 In\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.393865 0.393865 0.367766 S\n0.393865 0.393865 0.844505 S\n0.416966 0.827334 0.377851 S\n0.827334 0.416966 0.377851 S\n0.422666 0.833034 0.872150 S\n0.833034 0.422666 0.872150 S\n0.856135 0.856135 0.405495 S\n0.856135 0.856135 0.882235 S\n",
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{
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"created_at": "2022-09-04T14:36:51.167120Z",
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"structure_string": "K3 Au1 Cl6\n1.0\n6.568405 0.000000 3.792271\n2.189468 6.192752 3.792271\n0.000000 0.000000 7.584541\nK Au Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.767731 0.232269 0.232269 Cl\n0.232269 0.232269 0.767731 Cl\n0.232270 0.767731 0.767731 Cl\n0.232270 0.767731 0.232269 Cl\n0.767731 0.232269 0.767730 Cl\n0.767732 0.767731 0.232269 Cl\n",
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{
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"created_at": "2022-09-04T14:37:28.327017Z",
"updated_at": "2022-09-04T14:37:28.327044Z",
"structure_string": "Ca4 Ni6 O16\n1.0\n2.932932 -5.079986 -0.000000\n2.932932 5.079986 -0.000000\n-0.000000 0.000000 10.353581\nCa Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.973443 Ca\n0.333333 0.666667 0.473443 Ca\n0.666667 0.333333 0.563850 Ca\n0.333333 0.666667 0.063850 Ca\n0.164977 0.329953 0.753423 Ni\n0.835023 0.164976 0.253423 Ni\n0.329953 0.164977 0.253423 Ni\n0.835023 0.670046 0.253423 Ni\n0.670046 0.835023 0.753423 Ni\n0.164976 0.835023 0.753423 Ni\n0.478790 0.521209 0.654821 O\n0.957582 0.478790 0.154821 O\n0.333333 0.666667 0.844576 O\n0.000000 0.000000 0.161355 O\n0.000000 0.000000 0.661355 O\n0.521209 0.478790 0.154821 O\n0.042417 0.521209 0.654821 O\n0.151572 0.848427 0.346179 O\n0.151573 0.303146 0.346179 O\n0.303146 0.151573 0.846179 O\n0.848427 0.151572 0.846179 O\n0.478790 0.957582 0.654821 O\n0.696854 0.848427 0.346179 O\n0.848427 0.696854 0.846179 O\n0.521209 0.042417 0.154821 O\n0.666667 0.333333 0.344576 O\n",
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"formula_full": "Ca4 Ni6 O16",
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{
"id": "jvasp-116703",
"created_at": "2022-09-04T14:38:44.305239Z",
"updated_at": "2022-09-04T14:38:44.305266Z",
"structure_string": "Dy4 Cd1 Se7\n1.0\n6.681569 -0.008217 1.751801\n5.498297 3.796336 1.751801\n0.056240 0.017492 12.159036\nDy Cd Se\n4 1 7\ndirect\n0.701307 0.701307 0.189638 Dy\n0.315900 0.315900 0.789416 Dy\n0.007113 0.007113 0.003465 Dy\n0.110867 0.110866 0.571047 Dy\n0.880973 0.880973 0.420645 Cd\n0.735691 0.735690 0.645340 Se\n0.254182 0.254181 0.348362 Se\n0.345407 0.345407 0.045369 Se\n0.667184 0.667184 0.944854 Se\n0.039445 0.039445 0.221198 Se\n0.967209 0.967209 0.788745 Se\n0.474724 0.474724 0.531923 Se\n",
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{
"id": "jvasp-96042",
"created_at": "2022-09-04T14:36:12.105237Z",
"updated_at": "2022-09-04T14:36:12.105262Z",
"structure_string": "Ca4 Rh8 O16\n1.0\n3.143710 -0.000000 0.000000\n0.000000 9.062431 0.000000\n0.000000 0.000000 10.832246\nCa Rh O\n4 8 16\ndirect\n0.250000 0.734167 0.160372 Ca\n0.750000 0.265833 0.839628 Ca\n0.250000 0.234167 0.339628 Ca\n0.750000 0.765833 0.660372 Ca\n0.250000 0.552862 0.383358 Rh\n0.250000 0.052863 0.116642 Rh\n0.750000 0.947137 0.883358 Rh\n0.750000 0.907782 0.401634 Rh\n0.250000 0.092218 0.598366 Rh\n0.750000 0.407782 0.098366 Rh\n0.250000 0.592218 0.901634 Rh\n0.750000 0.447137 0.616643 Rh\n0.250000 0.807654 0.831593 O\n0.750000 0.192345 0.168407 O\n0.250000 0.587888 0.572955 O\n0.750000 0.617900 0.027261 O\n0.250000 0.382100 0.972740 O\n0.750000 0.117900 0.472739 O\n0.250000 0.882100 0.527261 O\n0.750000 0.543112 0.788408 O\n0.250000 0.456888 0.211592 O\n0.750000 0.043112 0.711593 O\n0.250000 0.956888 0.288408 O\n0.750000 0.912112 0.072955 O\n0.250000 0.087888 0.927045 O\n0.750000 0.412112 0.427045 O\n0.750000 0.692345 0.331593 O\n0.250000 0.307655 0.668407 O\n",
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{
"id": "jvasp-57849",
"created_at": "2022-09-04T14:37:15.525527Z",
"updated_at": "2022-09-04T14:37:15.525552Z",
"structure_string": "Na2 Li2 Y4 F16\n1.0\n0.000000 6.708444 0.013017\n7.051249 0.000000 0.000000\n0.000000 -1.546138 -6.527668\nNa Li Y F\n2 2 4 16\ndirect\n0.338569 0.250000 0.338593 Na\n0.661430 0.750000 0.661407 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.450163 0.750000 0.077402 Y\n0.077403 0.750000 0.450157 Y\n0.549836 0.250000 0.922597 Y\n0.922596 0.250000 0.549843 Y\n0.607038 0.250000 0.607035 F\n0.062334 0.448764 0.336530 F\n0.085421 0.750000 0.085421 F\n0.937665 0.948764 0.663469 F\n0.392961 0.750000 0.392965 F\n0.914578 0.250000 0.914579 F\n0.745837 0.750000 0.310784 F\n0.336548 0.448761 0.062360 F\n0.937665 0.551237 0.663469 F\n0.689228 0.250000 0.254163 F\n0.663451 0.948761 0.937640 F\n0.663451 0.551239 0.937640 F\n0.254163 0.250000 0.689216 F\n0.310771 0.750000 0.745837 F\n0.336548 0.051239 0.062360 F\n0.062334 0.051237 0.336530 F\n",
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{
"id": "jvasp-55728",
"created_at": "2022-09-04T14:38:08.646030Z",
"updated_at": "2022-09-04T14:38:08.646060Z",
"structure_string": "Rb4 H4 C4 O8\n1.0\n4.619222 -0.000000 0.000000\n0.000000 7.269219 0.000000\n0.000000 0.000000 9.194425\nRb H C O\n4 4 4 8\ndirect\n0.950764 0.500000 0.250000 Rb\n0.049236 0.000000 0.750000 Rb\n0.049236 0.500000 0.750000 Rb\n0.950764 0.000000 0.250000 Rb\n0.423095 0.750000 0.034951 H\n0.423095 0.250000 0.465049 H\n0.576905 0.750000 0.534951 H\n0.576905 0.250000 0.965050 H\n0.603920 0.250000 0.546084 C\n0.603920 0.750000 0.953917 C\n0.396080 0.750000 0.453916 C\n0.396080 0.250000 0.046084 C\n0.139486 0.250000 0.996677 O\n0.139486 0.750000 0.503324 O\n0.860514 0.250000 0.496677 O\n0.860514 0.750000 0.003323 O\n0.465017 0.250000 0.179745 O\n0.465017 0.750000 0.320255 O\n0.534982 0.750000 0.820256 O\n0.534982 0.250000 0.679745 O\n",
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{
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"created_at": "2022-09-04T14:38:42.892285Z",
"updated_at": "2022-09-04T14:38:42.892309Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.777061 -0.167630 0.362164\n0.082657 6.972412 1.591519\n-0.233627 -0.546211 9.121700\nTi H C O\n1 20 11 4\ndirect\n0.028891 0.113594 0.112420 Ti\n0.862077 0.585591 0.517746 H\n0.036597 0.805426 0.322614 H\n0.084515 0.017480 0.401663 H\n0.093448 0.393087 -0.105184 H\n0.032145 0.187618 0.810657 H\n0.774309 0.431655 0.684962 H\n0.378061 0.913458 0.316096 H\n0.385527 0.288704 0.559468 H\n0.725427 0.260508 0.481989 H\n0.379307 0.241135 -0.139426 H\n0.250638 0.494243 0.342211 H\n0.439613 0.923812 0.705278 H\n0.723880 0.907836 0.577580 H\n0.340759 0.701651 0.534411 H\n0.330359 0.578883 0.717568 H\n0.495770 0.600682 0.946227 H\n0.816611 0.641233 0.028910 H\n0.953181 0.675608 0.774832 H\n0.930631 0.907462 0.811167 H\n0.593643 0.593670 0.306425 H\n0.658183 0.706650 0.954683 C\n0.804028 0.782429 0.801205 C\n0.471942 0.652910 0.627963 C\n0.604951 0.828304 0.674765 C\n0.473431 0.460539 0.341551 C\n0.530984 0.866593 0.022641 C\n0.685206 0.509779 0.584709 C\n0.538462 0.336503 0.226418 C\n0.153751 0.940377 0.311379 C\n0.155656 0.245381 -0.108484 C\n0.564859 0.366162 0.496660 C\n0.798643 0.299583 0.202971 O\n0.706005 -0.019707 0.070611 O\n0.272462 -0.108463 0.029709 O\n0.348493 0.274598 0.157005 O\n",
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{
"id": "jvasp-49203",
"created_at": "2022-09-04T14:37:18.117595Z",
"updated_at": "2022-09-04T14:37:18.117621Z",
"structure_string": "Sr4 Ca2 U2 O12\n1.0\n0.000000 5.951673 -0.004149\n6.116528 0.000000 0.000000\n0.000000 -5.912993 -8.476958\nSr Ca U O\n4 2 2 12\ndirect\n0.734224 0.548637 0.247493 Sr\n0.265776 0.048636 0.252508 Sr\n0.734224 0.951364 0.747493 Sr\n0.265776 0.451364 0.752508 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.247501 0.719367 0.560946 O\n0.752500 0.219366 0.939055 O\n0.666236 0.688869 0.950414 O\n0.333765 0.188869 0.549587 O\n0.333765 0.311131 0.049587 O\n0.130662 0.042755 0.734952 O\n0.869338 0.957246 0.265049 O\n0.130662 0.457245 0.234952 O\n0.247501 0.780634 0.060946 O\n0.869338 0.542755 0.765049 O\n0.666235 0.811131 0.450414 O\n0.752499 0.280634 0.439055 O\n",
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"formula_reduced": "Sr2CaUO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.9181680040000004,
"spacegroup": 14
}
]
}