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{
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{
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"structure_string": "K8 Ba2 V4 S16\n1.0\n8.232364 -0.000000 -3.536186\n-1.856898 8.725585 -4.322923\n-0.005844 -0.015725 11.337103\nK Ba V S\n8 2 4 16\ndirect\n0.250027 0.000027 0.500053 K\n0.749973 0.499973 0.499946 K\n0.701409 0.575500 0.151000 K\n0.298590 0.424499 0.849000 K\n0.749973 -0.000027 0.499946 K\n0.449590 0.075500 0.151000 K\n0.550409 0.924499 0.848999 K\n0.250027 0.500026 0.500053 K\n-0.000000 0.750000 -0.000000 Ba\n-0.000000 0.250000 -0.000000 Ba\n0.345080 0.635150 0.270301 V\n0.654920 0.364849 0.729699 V\n0.925220 0.135150 0.270300 V\n0.074779 0.864849 0.729699 V\n0.515635 0.248309 0.496618 S\n0.082735 0.608512 0.217024 S\n0.221930 0.733287 0.822556 S\n0.778070 0.266711 0.177443 S\n0.134290 0.108512 0.217024 S\n0.778069 0.910732 0.177443 S\n0.600626 0.589267 0.822556 S\n0.600626 0.233288 0.822556 S\n0.484364 0.751690 0.503381 S\n0.221930 0.089267 0.822556 S\n0.399374 0.410732 0.177444 S\n0.865709 0.891487 0.782975 S\n0.980983 0.748309 0.496618 S\n0.399373 0.766711 0.177444 S\n0.019016 0.251690 0.503381 S\n0.917265 0.391487 0.782975 S\n",
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{
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"structure_string": "K2 Be4 B6 O14\n1.0\n6.562363 -0.001858 2.136503\n0.338606 6.553622 2.136503\n0.029427 0.027938 6.447967\nK Be B O\n2 4 6 14\ndirect\n0.178916 0.821084 0.750000 K\n0.821084 0.178915 0.250000 K\n0.057360 0.635530 0.341277 Be\n0.364471 0.942641 0.158723 Be\n0.942641 0.364470 0.658723 Be\n0.635530 0.057359 0.841277 Be\n0.733743 0.770528 0.182690 B\n0.229472 0.266258 0.317310 B\n0.266258 0.229472 0.817310 B\n0.770529 0.733742 0.682690 B\n0.548603 0.451397 0.750000 B\n0.451397 0.548603 0.250000 B\n0.077099 0.220104 0.807058 O\n0.779897 0.922901 0.692942 O\n0.650123 0.579368 0.234292 O\n0.420632 0.349877 0.265707 O\n0.349878 0.420631 0.765708 O\n0.579369 0.650123 0.734292 O\n0.299145 0.700855 0.250000 O\n0.055926 0.387255 0.380015 O\n0.387256 0.055926 0.880016 O\n0.944075 0.612744 0.619984 O\n0.700855 0.299145 0.750000 O\n0.220104 0.077099 0.307058 O\n0.612745 0.944074 0.119984 O\n0.922901 0.779896 0.192942 O\n",
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{
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"structure_string": "K2 Be4 B6 O14\n1.0\n4.527936 5.229495 -0.019193\n-4.527936 5.229495 -0.019193\n0.000000 2.717833 5.893045\nK Be B O\n2 4 6 14\ndirect\n0.821567 0.178431 0.250000 K\n0.178431 0.821567 0.750000 K\n0.635333 0.057355 0.841558 Be\n0.942644 0.364666 0.658441 Be\n0.057355 0.635333 0.341559 Be\n0.364666 0.942644 0.158442 Be\n0.451428 0.548570 0.250000 B\n0.733821 0.770048 0.182114 B\n0.770048 0.733821 0.682113 B\n0.266178 0.229950 0.817886 B\n0.548570 0.451428 0.750000 B\n0.229951 0.266178 0.317887 B\n0.579912 0.649442 0.734086 O\n0.778581 0.922447 0.693102 O\n0.077552 0.221418 0.806898 O\n0.420087 0.350557 0.265914 O\n0.649442 0.579912 0.234087 O\n0.350557 0.420087 0.765913 O\n0.299478 0.700520 0.250000 O\n0.613558 0.943291 0.118535 O\n0.943291 0.613558 0.618535 O\n0.386441 0.056708 0.881465 O\n0.700520 0.299478 0.750000 O\n0.922447 0.778581 0.193103 O\n0.056708 0.386441 0.381465 O\n0.221418 0.077552 0.306898 O\n",
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{
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"structure_string": "K4 Be4 P4 O16\n1.0\n4.970129 0.000000 0.000000\n0.000000 8.302066 0.000000\n0.000000 0.000000 8.558773\nK Be P O\n4 4 4 16\ndirect\n0.253036 0.498209 0.286005 K\n0.753036 0.501792 0.713994 K\n0.753036 0.001791 0.786005 K\n0.253036 0.998209 0.213994 K\n0.740744 0.814016 0.412250 Be\n0.240744 0.185985 0.587749 Be\n0.240744 0.685985 0.912250 Be\n0.740744 0.314015 0.087750 Be\n0.739475 0.192740 0.419129 P\n0.239475 0.807261 0.580871 P\n0.239475 0.307260 0.919129 P\n0.739475 0.692740 0.080871 P\n0.241846 0.991212 0.587785 O\n0.741846 0.008789 0.412214 O\n0.043035 0.247507 0.048074 O\n0.543035 0.752494 0.951926 O\n0.543035 0.252494 0.548074 O\n0.043035 0.747507 0.451926 O\n0.025492 0.756555 0.043295 O\n0.141469 0.241799 0.760616 O\n0.525493 0.743445 0.543294 O\n0.025492 0.256555 0.456705 O\n0.641469 0.258202 0.260617 O\n0.141469 0.741799 0.739383 O\n0.241846 0.491211 0.912214 O\n0.641469 0.758202 0.239383 O\n0.525493 0.243445 0.956705 O\n0.741846 0.508789 0.087785 O\n",
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"structure_string": "K8 Be8 Si12 O36\n1.0\n0.000000 10.262141 0.030137\n6.953847 0.000000 0.000000\n0.000000 -3.539018 -11.686616\nK Be Si O\n8 8 12 36\ndirect\n0.539970 0.372238 0.856770 K\n0.062051 0.109567 0.646782 K\n0.460029 0.872238 0.643230 K\n0.460030 0.627762 0.143230 K\n0.539970 0.127762 0.356770 K\n0.062051 0.390433 0.146782 K\n0.937948 0.890433 0.353218 K\n0.937948 0.609567 0.853218 K\n0.568470 0.908585 0.956321 Be\n0.431530 0.408585 0.543679 Be\n0.062341 0.426949 0.441626 Be\n0.568470 0.591416 0.456321 Be\n0.937659 0.573051 0.558374 Be\n0.937659 0.926949 0.058374 Be\n0.062341 0.073051 0.941626 Be\n0.431530 0.091416 0.043679 Be\n0.243748 0.531621 0.681798 Si\n0.756251 0.468379 0.318202 Si\n0.255300 0.679011 0.372381 Si\n0.756251 0.031621 0.818203 Si\n0.255300 0.820990 0.872381 Si\n0.238244 0.386407 0.920686 Si\n0.243749 0.968379 0.181797 Si\n0.761756 0.613594 0.079314 Si\n0.238244 0.113594 0.420686 Si\n0.761756 0.886407 0.579314 Si\n0.744700 0.320990 0.627619 Si\n0.744700 0.179011 0.127619 Si\n0.100449 0.201560 0.439922 O\n0.239141 0.623603 0.944865 O\n0.600756 0.429509 0.566328 O\n0.899551 0.798440 0.560078 O\n0.877376 0.048056 0.142948 O\n0.399243 0.929509 0.933672 O\n0.600756 0.070492 0.066328 O\n0.380202 0.493997 0.645727 O\n0.257947 0.752264 0.243081 O\n0.760859 0.376398 0.055136 O\n0.102995 0.518949 0.576969 O\n0.742053 0.247736 0.756919 O\n0.897004 0.018949 0.923031 O\n0.100449 0.298440 0.939922 O\n0.122624 0.951944 0.857052 O\n0.399243 0.570492 0.433672 O\n0.760859 0.123603 0.555136 O\n0.379949 0.303342 0.002910 O\n0.380202 0.006003 0.145727 O\n0.620050 0.803342 0.497090 O\n0.379949 0.196658 0.502910 O\n0.763028 0.873769 0.716923 O\n0.899551 0.701560 0.060078 O\n0.877375 0.451944 0.642948 O\n0.236971 0.373769 0.783077 O\n0.620050 0.696659 0.997090 O\n0.236971 0.126231 0.283077 O\n0.102995 0.981052 0.076969 O\n0.122624 0.548056 0.357052 O\n0.239141 0.876398 0.444864 O\n0.257947 0.747737 0.743081 O\n0.619798 0.506003 0.354273 O\n0.897004 0.481052 0.423031 O\n0.742053 0.252264 0.256919 O\n0.619798 0.993997 0.854273 O\n0.763028 0.626231 0.216923 O\n",
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{
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"structure_string": "K2 Bi1 Au1 Cl6\n1.0\n6.562361 0.000000 3.788781\n2.187453 6.187053 3.788781\n-0.000000 -0.000000 7.577561\nK Bi Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n0.747157 0.252843 0.252843 Cl\n0.252843 0.252843 0.747157 Cl\n0.252843 0.747157 0.747157 Cl\n0.252843 0.747157 0.252843 Cl\n0.747157 0.252843 0.747157 Cl\n0.747157 0.747157 0.252843 Cl\n",
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},
{
"id": "jvasp-25632",
"created_at": "2022-09-04T14:38:14.754817Z",
"updated_at": "2022-09-04T14:38:14.754845Z",
"structure_string": "K2 Bi2 P4 S12\n1.0\n0.000000 6.654454 -0.027687\n7.394637 0.000000 0.000000\n0.000000 -0.342323 -9.855206\nK Bi P S\n2 2 4 12\ndirect\n0.697042 0.472737 0.497547 K\n0.302958 0.972738 0.502453 K\n0.216037 0.208262 0.016316 Bi\n0.783963 0.708262 0.983685 Bi\n0.315184 0.689091 0.175093 P\n0.804038 0.960414 0.698060 P\n0.684816 0.189090 0.824908 P\n0.195962 0.460413 0.301941 P\n0.912212 0.379550 0.825429 S\n0.832484 0.045610 0.509290 S\n0.057975 0.878592 0.808936 S\n0.647296 0.073542 0.014560 S\n0.408283 0.264674 0.274226 S\n0.167516 0.545610 0.490711 S\n0.352704 0.573542 0.985441 S\n0.591717 0.764674 0.725775 S\n0.087788 0.879550 0.174571 S\n0.577481 0.776423 0.258562 S\n0.942025 0.378591 0.191065 S\n0.422519 0.276423 0.741439 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Bi",
"P",
"S"
],
"chemical_system": "Bi-K-P-S",
"density": 3.44021032020946,
"density_atomic": 0.04123559274125977,
"volume": 485.01788553140585,
"volume_molar": 14.604229888938466,
"formula_full": "K2 Bi2 P4 S12",
"formula_reduced": "KBi(PS3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.01332833,
"spacegroup": 4
}
]
}