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{
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"results": [
{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
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"volume_molar": 5.9286098467786426,
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{
"id": "jvasp-110712",
"created_at": "2022-09-04T14:38:50.230744Z",
"updated_at": "2022-09-04T14:38:50.230774Z",
"structure_string": "K2 Rb1 Bi1 Br6\n1.0\n7.355198 -0.000000 4.246526\n2.451733 6.934548 4.246526\n-0.000000 -0.000000 8.493052\nK Rb Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.762792 0.237208 0.237209 Br\n0.237208 0.237208 0.762792 Br\n0.237208 0.762792 0.762792 Br\n0.237208 0.762792 0.237209 Br\n0.762792 0.237208 0.762792 Br\n0.762792 0.762792 0.237209 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Bi",
"Br"
],
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"density": 3.266235167449528,
"density_atomic": 0.023084671027082164,
"volume": 433.1878928778467,
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"formula_full": "K2 Rb1 Bi1 Br6",
"formula_reduced": "K2RbBiBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-33932",
"created_at": "2022-09-04T14:38:34.119807Z",
"updated_at": "2022-09-04T14:38:34.119830Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-1.890598 -2.874408 -0.000403\n6.435495 -6.292081 -0.050130\n-1.588067 3.101681 14.276068\nTe Mo S\n8 6 4\ndirect\n0.575763 0.234487 0.385964 Te\n0.175062 0.527403 0.877566 Te\n0.831029 0.446605 0.108617 Te\n0.080104 0.459784 0.620051 Te\n0.502305 0.886727 0.891382 Te\n0.253229 0.873549 0.379949 Te\n0.158271 0.805931 0.122433 Te\n0.757574 0.098846 0.614038 Te\n0.317993 0.606913 0.242851 Mo\n0.686618 0.372182 0.745450 Mo\n0.646715 0.961153 0.254550 Mo\n0.015341 0.726419 0.757149 Mo\n0.981541 0.286036 0.249080 Mo\n0.351794 0.047298 0.750921 Mo\n0.827778 0.194320 0.849910 S\n0.431274 0.791251 0.653865 S\n0.902060 0.542085 0.346138 S\n0.505558 0.139012 0.150089 S\n",
"nsites": 18,
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"elements": [
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"Mo",
"S"
],
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"density_atomic": 0.041533942183887916,
"volume": 433.3804848166487,
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{
"id": "jvasp-57567",
"created_at": "2022-09-04T14:37:20.086020Z",
"updated_at": "2022-09-04T14:37:20.086049Z",
"structure_string": "Ag4 Hg4 S4 Br4\n1.0\n4.662169 0.000000 0.000000\n0.000000 9.797805 0.000000\n0.000000 0.000000 9.487843\nAg Hg S Br\n4 4 4 4\ndirect\n0.000000 0.207013 0.411642 Ag\n0.000000 0.792988 0.588358 Ag\n0.000000 0.207013 0.088358 Ag\n0.000000 0.792988 0.911642 Ag\n0.500000 0.229439 0.750000 Hg\n0.500000 0.770561 0.250000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.253448 0.003608 S\n0.500000 0.746552 -0.003608 S\n0.500000 0.746552 0.503608 S\n0.500000 0.253448 0.496392 S\n0.000000 0.021812 0.750000 Br\n0.000000 0.517782 0.750000 Br\n0.000000 0.482219 0.250000 Br\n0.000000 0.978188 0.250000 Br\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-97834",
"created_at": "2022-09-04T14:35:48.298928Z",
"updated_at": "2022-09-04T14:35:48.298946Z",
"structure_string": "Sc4 Se6 O18\n1.0\n8.066422 0.000000 -0.000000\n-4.033211 6.985726 0.000000\n0.000000 0.000000 7.692224\nSc Se O\n4 6 18\ndirect\n0.333334 0.666667 0.454688 Sc\n0.666667 0.333333 0.954688 Sc\n0.666667 0.333333 0.545311 Sc\n0.333334 0.666667 0.045312 Sc\n0.706142 0.967026 0.750000 Se\n0.967026 0.260884 0.250000 Se\n0.032975 0.739117 0.750000 Se\n0.293858 0.032974 0.250000 Se\n0.260884 0.293858 0.750000 Se\n0.739116 0.706142 0.250000 Se\n0.232589 0.410140 0.576484 O\n0.410140 0.177551 0.076484 O\n0.878435 0.489422 0.750000 O\n0.389013 0.878436 0.250000 O\n0.410140 0.177551 0.423516 O\n0.610987 0.121565 0.750000 O\n0.121565 0.510578 0.250000 O\n0.177552 0.767411 0.576484 O\n0.822449 0.232589 0.076484 O\n0.767411 0.589860 0.076484 O\n0.589860 0.822449 0.576484 O\n0.589860 0.822449 0.923515 O\n0.767411 0.589860 0.423516 O\n0.822449 0.232589 0.423516 O\n0.177552 0.767411 0.923515 O\n0.232589 0.410140 0.923515 O\n0.510578 0.389013 0.750000 O\n0.489422 0.610987 0.250000 O\n",
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"formula_full": "Sc4 Se6 O18",
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{
"id": "jvasp-54902",
"created_at": "2022-09-04T14:38:36.120272Z",
"updated_at": "2022-09-04T14:38:36.120300Z",
"structure_string": "Yb10 Ag6\n1.0\n7.040639 -0.000000 -3.315017\n-1.560845 6.865446 -3.315017\n-0.049899 -0.062516 9.028201\nYb Ag\n10 6\ndirect\n0.477227 0.312127 0.289353 Yb\n0.687873 0.187873 0.710646 Yb\n0.187873 0.022773 0.710647 Yb\n0.022774 0.522774 0.710647 Yb\n0.500000 0.500000 -0.000000 Yb\n0.812128 0.977227 0.289353 Yb\n0.312127 0.812127 0.289353 Yb\n0.522774 0.687873 0.710647 Yb\n0.977227 0.477226 0.289353 Yb\n0.000000 0.000000 0.000000 Yb\n0.869798 0.630203 -0.000000 Ag\n0.750001 0.750000 0.500000 Ag\n0.130203 0.369798 0.000000 Ag\n0.250000 0.250000 0.500000 Ag\n0.630203 0.130202 -0.000000 Ag\n0.369798 0.869798 0.000000 Ag\n",
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{
"id": "jvasp-95498",
"created_at": "2022-09-04T14:36:04.320705Z",
"updated_at": "2022-09-04T14:36:04.320734Z",
"structure_string": "Ba4 V2 P4 O18\n1.0\n5.501643 0.000000 0.000000\n-2.750822 8.309819 -3.058921\n0.000000 -0.033364 9.495075\nBa V P O\n4 2 4 18\ndirect\n0.709515 0.324322 0.576674 Ba\n0.346775 0.675674 0.923321 Ba\n0.671100 0.324326 0.076679 Ba\n0.385193 0.675679 0.423326 Ba\n0.963660 0.000000 0.000000 V\n0.092695 0.000000 0.500000 V\n0.190314 0.261454 0.324812 P\n0.865993 0.738539 0.175185 P\n0.127454 0.261461 0.824815 P\n0.928860 0.738546 0.675188 P\n0.145387 0.208297 0.466267 O\n0.080865 0.617898 0.647825 O\n0.462967 0.382103 0.352175 O\n0.407923 0.338659 0.808248 O\n0.937092 0.791704 0.533732 O\n0.184203 0.110360 0.185499 O\n0.662416 0.000000 0.000000 O\n0.982521 0.110354 0.685501 O\n0.119266 0.208300 0.966266 O\n0.648379 0.661397 0.691761 O\n0.872167 0.889646 0.314499 O\n0.069264 0.661342 0.191751 O\n0.393943 0.000000 0.500000 O\n0.910966 0.791701 0.033734 O\n0.975385 0.382074 0.852171 O\n0.073844 0.889641 0.814501 O\n0.986982 0.338604 0.308239 O\n0.593312 0.617926 0.147829 O\n",
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{
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"structure_string": "Hf12 Zn12 N4\n1.0\n6.007192 6.007192 -0.000000\n-0.000000 6.007192 6.007192\n6.007192 -0.000000 6.007192\nHf Zn N\n12 12 4\ndirect\n0.565221 0.934778 0.934778 Hf\n0.315221 0.684778 0.315221 Hf\n0.315221 0.315221 0.684778 Hf\n0.315221 0.684778 0.684778 Hf\n0.684778 0.684778 0.315221 Hf\n0.684778 0.315221 0.315221 Hf\n0.684778 0.315221 0.684778 Hf\n0.934778 0.934778 0.565221 Hf\n0.934778 0.565221 0.565221 Hf\n0.565221 0.934778 0.565221 Hf\n0.565221 0.565221 0.934778 Hf\n0.934778 0.565221 0.934778 Hf\n0.917130 0.917130 0.917130 Zn\n0.125000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.917130 0.248610 0.917130 Zn\n0.332870 0.332870 0.001390 Zn\n0.248610 0.917130 0.917130 Zn\n0.332870 0.332870 0.332870 Zn\n0.332870 0.001390 0.332870 Zn\n0.001390 0.332870 0.332870 Zn\n0.917130 0.917130 0.248610 Zn\n0.625000 0.125000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.625000 0.125000 N\n0.625000 0.625000 0.625000 N\n",
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{
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"created_at": "2022-09-04T14:36:07.222212Z",
"updated_at": "2022-09-04T14:36:07.222237Z",
"structure_string": "Er10 Ni4 Te4\n1.0\n3.949934 0.000000 0.000000\n-1.974967 7.421005 -0.000000\n0.000000 -0.000000 14.794136\nEr Ni Te\n10 4 4\ndirect\n0.961026 0.922056 0.873347 Er\n0.961026 0.922056 0.626654 Er\n0.260623 0.521247 0.869397 Er\n0.739376 0.478754 0.130603 Er\n0.739376 0.478754 0.369397 Er\n0.392143 0.784288 0.250000 Er\n0.038972 0.077945 0.373347 Er\n0.260623 0.521247 0.630603 Er\n0.038972 0.077945 0.126654 Er\n0.607856 0.215713 0.750000 Er\n0.582811 0.165622 0.250000 Ni\n0.812296 0.624595 0.750000 Ni\n0.417188 0.834379 0.750000 Ni\n0.187702 0.375405 0.250000 Ni\n0.617132 0.234266 0.960769 Te\n0.617132 0.234266 0.539231 Te\n0.382867 0.765734 0.460769 Te\n0.382867 0.765734 0.039231 Te\n",
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{
"id": "jvasp-86673",
"created_at": "2022-09-04T14:36:13.284704Z",
"updated_at": "2022-09-04T14:36:13.284733Z",
"structure_string": "Er10 Ni4 Te4\n1.0\n3.950040 0.000000 0.000000\n-1.975020 7.420879 -0.000000\n0.000000 -0.000000 14.794087\nEr Ni Te\n10 4 4\ndirect\n0.961035 0.922070 0.873341 Er\n0.961035 0.922070 0.626659 Er\n0.260619 0.521239 0.869398 Er\n0.739381 0.478762 0.130603 Er\n0.739381 0.478762 0.369397 Er\n0.392137 0.784274 0.250000 Er\n0.038965 0.077930 0.373341 Er\n0.260619 0.521239 0.630603 Er\n0.038965 0.077930 0.126659 Er\n0.607863 0.215726 0.750000 Er\n0.582820 0.165639 0.250000 Ni\n0.812286 0.624573 0.750000 Ni\n0.417180 0.834361 0.750000 Ni\n0.187714 0.375427 0.250000 Ni\n0.617132 0.234266 0.960774 Te\n0.617132 0.234266 0.539226 Te\n0.382868 0.765734 0.460774 Te\n0.382868 0.765734 0.039226 Te\n",
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{
"id": "jvasp-102424",
"created_at": "2022-09-04T14:36:49.908619Z",
"updated_at": "2022-09-04T14:36:49.908641Z",
"structure_string": "Rb2 Li1 Pr1 I6\n1.0\n7.358026 -0.000000 4.248158\n2.452675 6.937213 4.248158\n-0.000000 -0.000000 8.496316\nRb Li Pr I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.742080 0.257920 0.257921 I\n0.257921 0.257920 0.742080 I\n0.257921 0.742079 0.742080 I\n0.257921 0.742079 0.257921 I\n0.742080 0.257920 0.742080 I\n0.742080 0.742079 0.257921 I\n",
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{
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"created_at": "2022-09-04T14:38:31.285790Z",
"updated_at": "2022-09-04T14:38:31.285817Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n3.840883 0.000000 0.000000\n-0.000000 8.171350 0.000000\n0.000000 0.000000 13.818321\nCa Sn S\n4 4 12\ndirect\n0.250000 0.925645 0.318917 Ca\n0.250000 0.425645 0.181083 Ca\n0.749999 0.074355 0.681083 Ca\n0.749999 0.574355 0.818917 Ca\n0.749999 0.322116 0.441477 Sn\n0.749999 0.822116 0.058523 Sn\n0.250000 0.677884 0.558523 Sn\n0.250000 0.177884 0.941477 Sn\n0.749999 0.693356 0.221001 S\n0.749999 0.193356 0.278999 S\n0.749999 0.357694 0.008820 S\n0.749999 0.857694 0.491180 S\n0.250000 0.642306 0.991180 S\n0.250000 0.023024 0.110283 S\n0.749999 0.976976 0.889717 S\n0.749999 0.476976 0.610283 S\n0.250000 0.806644 0.721001 S\n0.250000 0.523024 0.389717 S\n0.250000 0.142306 0.508820 S\n0.250000 0.306644 0.778999 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.905171825021926,
"density_atomic": 0.04611580856448327,
"volume": 433.69075860470286,
"volume_molar": 13.058733973143509,
"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.974334424,
"spacegroup": 62
}
]
}