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{
"id": "jvasp-117626",
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{
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{
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"structure_string": "Mn4 Se4 O16\n1.0\n5.008403 -0.000000 0.000000\n-0.000000 6.903886 0.000000\n0.000000 0.000000 9.366667\nMn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.520285 0.750000 0.181354 Se\n0.020286 0.250000 0.318646 Se\n0.479714 0.250000 0.818646 Se\n0.979714 0.750000 0.681355 Se\n0.056236 0.250000 0.136818 O\n0.943763 0.750000 0.863182 O\n0.300235 0.750000 0.623262 O\n0.800235 0.250000 0.876739 O\n0.699764 0.250000 0.376738 O\n0.199764 0.750000 0.123262 O\n0.667609 0.952136 0.124530 O\n0.332391 0.047865 0.875471 O\n0.332391 0.452135 0.875471 O\n0.832390 0.547865 0.624530 O\n0.443763 0.250000 0.636818 O\n0.832390 0.952136 0.624530 O\n0.667609 0.547865 0.124530 O\n0.167609 0.452135 0.375471 O\n0.167609 0.047865 0.375471 O\n0.556236 0.750000 0.363182 O\n",
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{
"id": "jvasp-54558",
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"updated_at": "2022-09-04T14:38:36.255757Z",
"structure_string": "Sr2 Tl1 Cu1 O5\n1.0\n3.726375 0.000000 0.000000\n0.000000 3.726621 0.000000\n0.000000 0.000000 9.035440\nSr Tl Cu O\n2 1 1 5\ndirect\n0.500001 0.500000 0.287610 Sr\n0.500001 0.500000 0.712390 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 O\n0.500001 0.000000 0.500000 O\n0.000000 0.000000 0.767284 O\n0.000000 0.000000 0.232716 O\n0.500001 0.500000 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:38:36.253961Z",
"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.210468 -0.020180 -0.468415\n-2.683587 4.502681 -0.403539\n0.100037 0.126158 10.095565\nK Fe Si O\n1 4 3 12\ndirect\n0.501715 0.512238 0.008407 K\n0.990153 0.986422 0.497829 Fe\n0.657104 0.345286 0.496158 Fe\n0.380869 0.660778 0.510434 Fe\n0.091119 0.766286 0.777513 Fe\n0.770188 0.105090 0.782844 Si\n0.899991 0.241732 0.228859 Si\n0.234399 0.911684 0.228468 Si\n0.727162 0.060315 0.610405 O\n0.010844 0.689205 0.586951 O\n0.652346 0.631362 0.390490 O\n0.351832 0.320748 0.588129 O\n0.548015 0.053874 0.164088 O\n0.053180 0.063367 0.166263 O\n0.471825 0.835055 0.828396 O\n0.813697 0.422205 0.840632 O\n0.947277 0.281876 0.391862 O\n0.056970 0.085951 0.841555 O\n0.046264 0.559596 0.168991 O\n0.295055 0.966936 0.391715 O\n",
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{
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"updated_at": "2022-09-04T14:38:36.252204Z",
"structure_string": "Y2 Sn6 Se4 Cl2 O16\n1.0\n7.126600 0.000000 0.000000\n0.000000 7.399157 0.000000\n0.000000 0.000000 10.458472\nY Sn Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.678603 0.000000 Y\n0.000000 0.321398 0.500000 Y\n0.750000 0.000000 0.750000 Sn\n0.750000 0.000000 0.250000 Sn\n0.250000 0.000000 0.750000 Sn\n0.000000 0.833484 0.500000 Sn\n0.500000 0.166517 0.000000 Sn\n0.250000 0.000000 0.250000 Sn\n0.500000 0.438699 0.318632 Se\n0.000000 0.561301 0.181368 Se\n0.000000 0.561301 0.818632 Se\n0.500000 0.438699 0.681368 Se\n0.500000 0.879822 0.500000 Cl\n0.000000 0.120178 0.000000 Cl\n0.190538 0.701055 0.151236 O\n0.809462 0.701055 0.151236 O\n0.690538 0.298945 0.651236 O\n0.000000 0.071723 0.375628 O\n0.500000 0.928278 0.124372 O\n0.309462 0.298945 0.651236 O\n0.190538 0.701055 0.848763 O\n0.500000 0.928278 0.875628 O\n0.309462 0.298945 0.348764 O\n0.690538 0.298945 0.348764 O\n0.809462 0.701055 0.848763 O\n0.000000 0.559927 0.349647 O\n0.500000 0.440074 0.849647 O\n0.000000 0.559927 0.650353 O\n0.000000 0.071723 0.624372 O\n0.500000 0.440074 0.150353 O\n",
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{
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"created_at": "2022-09-04T14:38:36.248528Z",
"updated_at": "2022-09-04T14:38:36.248556Z",
"structure_string": "Tl12 Sb4 Se12\n1.0\n9.549086 -0.000000 -0.000000\n-0.000000 9.549086 -0.000000\n-0.000000 -0.000000 9.549086\nTl Sb Se\n12 4 12\ndirect\n0.692663 0.807338 0.192662 Tl\n0.807338 0.192662 0.692663 Tl\n0.192662 0.692663 0.807338 Tl\n0.307338 0.307338 0.307338 Tl\n0.447613 0.052388 0.947613 Tl\n0.052388 0.947613 0.447613 Tl\n0.947613 0.447613 0.052388 Tl\n0.552388 0.552388 0.552388 Tl\n0.910615 0.589386 0.410615 Tl\n0.589386 0.410615 0.910615 Tl\n0.410615 0.910615 0.589386 Tl\n0.089385 0.089385 0.089385 Tl\n0.198443 0.301558 0.698443 Sb\n0.301558 0.698443 0.198443 Sb\n0.698443 0.198443 0.301558 Sb\n0.801558 0.801558 0.801558 Sb\n0.893689 0.549589 0.738105 Se\n0.393689 0.950412 0.261895 Se\n0.106311 0.049589 0.761896 Se\n0.950412 0.261895 0.393689 Se\n0.761896 0.106311 0.049589 Se\n0.261895 0.393689 0.950412 Se\n0.549589 0.738105 0.893689 Se\n0.738105 0.893689 0.549589 Se\n0.049589 0.761896 0.106311 Se\n0.450411 0.238105 0.606311 Se\n0.238105 0.606311 0.450411 Se\n0.606311 0.450411 0.238105 Se\n",
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{
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"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
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{
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"structure_string": "Nd8 P8 S32\n1.0\n9.785104 0.000000 -4.798754\n-2.353377 9.497888 -4.798754\n0.014433 0.018446 12.405175\nNd P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Nd\n0.874999 0.625000 0.750001 Nd\n0.624999 0.875000 0.250000 Nd\n0.375000 0.625000 0.750001 Nd\n0.625000 0.375000 0.250000 Nd\n0.125000 0.875000 0.250000 Nd\n0.874999 0.125000 0.750000 Nd\n0.375000 0.125000 0.750000 Nd\n0.287423 0.250000 0.500000 P\n0.787423 0.250000 0.500000 P\n0.749999 0.787423 0.000000 P\n0.250000 0.712577 0.000000 P\n0.712576 0.750000 0.500001 P\n0.212577 0.750000 0.500000 P\n0.250000 0.212577 0.000000 P\n0.750000 0.287423 0.000000 P\n0.906545 0.886688 0.995594 S\n0.165401 0.732667 0.826230 S\n0.093454 0.113312 0.004407 S\n0.391094 0.093454 0.504407 S\n0.113312 0.910954 0.504407 S\n0.108905 0.589047 0.495593 S\n0.406546 0.108906 0.995594 S\n0.906436 0.839173 0.673771 S\n0.386687 0.406547 0.495593 S\n0.910953 0.391095 0.004407 S\n0.589046 0.386688 0.995594 S\n0.767333 0.334599 0.673771 S\n0.839172 0.767334 0.173771 S\n0.334598 0.906437 0.173771 S\n0.608905 0.906547 0.495594 S\n0.886687 0.089047 0.495593 S\n0.410953 0.613313 0.004407 S\n0.593453 0.891095 0.004407 S\n0.891094 0.410953 0.504407 S\n0.613312 0.593454 0.504407 S\n0.339172 0.406437 0.173771 S\n0.089046 0.608906 0.995594 S\n0.267333 0.339173 0.673771 S\n0.665401 0.093563 0.826230 S\n0.160827 0.232667 0.826230 S\n0.232666 0.665402 0.326230 S\n0.093563 0.160828 0.326230 S\n0.660827 0.593563 0.826230 S\n0.732666 0.660828 0.326230 S\n0.593562 0.165402 0.326230 S\n0.406437 0.834599 0.673771 S\n0.834598 0.267334 0.173771 S\n",
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"chemical_system": "As-Cu-Pb-S",
"density": 5.334941604810524,
"density_atomic": 0.04362591805912328,
"volume": 550.1316893199682,
"volume_molar": 13.804043623422656,
"formula_full": "Cu4 As4 Pb4 S12",
"formula_reduced": "CuAsPbS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.3862905033333333,
"spacegroup": 31
}
]
}