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{
"id": "jvasp-52414",
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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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{
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"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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{
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"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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{
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"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",
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{
"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",
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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",
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{
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"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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{
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"structure_string": "H20 C24 S2\n1.0\n6.216900 -0.019482 0.355487\n2.055296 7.752038 2.611220\n0.051639 0.103696 9.016453\nH C S\n20 24 2\ndirect\n0.681659 0.242313 0.849398 H\n0.174501 0.012784 0.629573 H\n0.674501 0.512784 0.629572 H\n0.511704 0.772938 0.730964 H\n0.011704 0.272938 0.730964 H\n0.005289 0.542437 0.510513 H\n0.849356 0.314130 0.470771 H\n0.349354 0.814130 0.470770 H\n0.747372 0.502664 0.917346 H\n0.247372 0.002663 0.917346 H\n0.505289 0.042437 0.510512 H\n0.000892 0.744464 0.139986 H\n0.245156 0.316231 0.367860 H\n0.745155 0.816231 0.367860 H\n0.665523 0.261535 0.365716 H\n0.165523 0.761534 0.365715 H\n0.016240 0.498670 0.973686 H\n0.516241 0.998671 0.973686 H\n0.181659 0.742313 0.849398 H\n0.500893 0.244463 0.139986 H\n0.154047 0.476807 0.585036 C\n0.654048 0.976808 0.585035 C\n0.346652 0.239454 0.805635 C\n0.846653 0.739454 0.805635 C\n0.338997 0.546660 0.554756 C\n0.528621 0.460217 0.651579 C\n0.532466 0.308768 0.775104 C\n0.032467 0.808768 0.775105 C\n0.028622 0.960217 0.651580 C\n0.657675 0.825461 0.708891 C\n0.838998 0.046660 0.554756 C\n0.157674 0.325461 0.708892 C\n0.704047 0.751122 0.291019 C\n0.331200 0.713936 0.422204 C\n0.845703 0.580827 0.945451 C\n0.345703 0.080827 0.945451 C\n0.009127 0.200381 0.303287 C\n0.509126 0.700381 0.303286 C\n0.252032 0.132387 0.086250 C\n0.752032 0.632388 0.086250 C\n0.204048 0.251121 0.291019 C\n0.341348 0.212692 0.168422 C\n0.841347 0.712692 0.168421 C\n0.831200 0.213937 0.422205 C\n0.494865 0.606276 0.159782 S\n0.994866 0.106276 0.159782 S\n",
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"formula_full": "H20 C24 S2",
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},
{
"id": "jvasp-116619",
"created_at": "2022-09-04T14:38:42.703550Z",
"updated_at": "2022-09-04T14:38:42.703574Z",
"structure_string": "Ho12 In2 Co4\n1.0\n7.777421 0.031586 -2.787503\n-3.656741 6.729700 -3.098197\n0.041641 -0.031586 8.261762\nHo In Co\n12 2 4\ndirect\n0.323545 0.634889 0.311344 Ho\n0.970201 0.763631 0.206571 Ho\n0.029799 0.236369 0.793429 Ho\n0.557060 0.763630 0.793429 Ho\n0.814854 0.285656 0.100510 Ho\n0.185146 0.714344 0.899490 Ho\n0.442940 0.236370 0.206571 Ho\n0.185146 0.285656 0.470802 Ho\n0.676455 0.987801 0.311344 Ho\n0.323545 0.012199 0.688655 Ho\n0.676455 0.365111 0.688656 Ho\n0.814854 0.714344 0.529198 Ho\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.341738 0.000000 0.341738 Co\n0.114281 0.614281 0.500000 Co\n0.885718 0.385719 0.500000 Co\n0.658262 0.000000 0.658262 Co\n",
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{
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"created_at": "2022-09-04T14:38:29.641877Z",
"updated_at": "2022-09-04T14:38:29.641900Z",
"structure_string": "Sc7 B1 Cl12\n1.0\n7.704333 -0.010425 -2.409751\n-3.275772 6.973248 -2.409750\n-0.006631 -0.010426 8.072398\nSc B Cl\n7 1 12\ndirect\n0.500000 0.500000 0.500000 Sc\n0.314858 0.030718 0.104614 Sc\n0.104614 0.314858 0.030718 Sc\n0.030718 0.104614 0.314858 Sc\n0.685142 0.969282 0.895386 Sc\n0.895386 0.685141 0.969282 Sc\n0.969282 0.895385 0.685142 Sc\n0.000000 0.000000 0.000000 B\n0.772408 0.313812 0.923408 Cl\n0.614166 0.844453 0.534668 Cl\n0.686187 0.076591 0.227592 Cl\n0.227592 0.686188 0.076592 Cl\n0.076591 0.227591 0.686188 Cl\n0.465332 0.385833 0.155546 Cl\n0.155547 0.465332 0.385834 Cl\n0.385833 0.155546 0.465332 Cl\n0.534668 0.614166 0.844454 Cl\n0.844453 0.534667 0.614167 Cl\n0.313812 0.923408 0.772409 Cl\n0.923408 0.772408 0.313812 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"B",
"Cl"
],
"chemical_system": "B-Cl-Sc",
"density": 2.87968676328105,
"density_atomic": 0.04618722230392811,
"volume": 433.0201948147691,
"volume_molar": 13.03854282548581,
"formula_full": "Sc7 B1 Cl12",
"formula_reduced": "Sc7BCl12",
"formula_anonymous": "AB7C12",
"energy_above_hull": 1.4130079071666668,
"spacegroup": 148
},
{
"id": "jvasp-10485",
"created_at": "2022-09-04T14:37:10.612164Z",
"updated_at": "2022-09-04T14:37:10.612183Z",
"structure_string": "Rb4 Sn2 Se6\n1.0\n7.129781 -0.049723 -0.046821\n3.130909 7.198435 0.055557\n2.744018 1.388785 8.406781\nRb Sn Se\n4 2 6\ndirect\n0.640348 0.467196 0.686653 Rb\n0.359652 0.532804 0.313348 Rb\n0.905159 0.797762 0.877980 Rb\n0.094841 0.202238 0.122020 Rb\n0.643753 0.937392 0.308522 Sn\n0.356246 0.062609 0.691478 Sn\n0.268233 0.946672 0.475723 Se\n0.731766 0.053328 0.524278 Se\n0.374573 0.808818 0.932411 Se\n0.625427 0.191182 0.067589 Se\n0.149438 0.398130 0.717553 Se\n0.850562 0.601870 0.282448 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Se"
],
"chemical_system": "Rb-Se-Sn",
"density": 4.039011789857415,
"density_atomic": 0.02771773779458387,
"volume": 432.9357644167063,
"volume_molar": 21.726667611296705,
"formula_full": "Rb4 Sn2 Se6",
"formula_reduced": "Rb2SnSe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.3450403,
"spacegroup": 2
}
]
}