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{
"id": "jvasp-52877",
"created_at": "2022-09-04T14:37:06.522126Z",
"updated_at": "2022-09-04T14:37:06.522146Z",
"structure_string": "Mg1 H12 Cl2 O6\n1.0\n4.879763 3.472891 -0.330139\n-4.879763 3.472891 0.330139\n-0.005156 0.000000 6.126307\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.081860 0.319557 0.318962 H\n0.680443 0.918139 0.318962 H\n0.319556 0.081861 0.681038 H\n0.330805 0.279994 0.286020 H\n0.720006 0.669195 0.286020 H\n0.918139 0.680443 0.681038 H\n0.279994 0.330806 0.713981 H\n0.279038 0.720961 0.013046 H\n0.720961 0.279039 0.986954 H\n0.242816 0.757183 0.263912 H\n0.757183 0.242817 0.736089 H\n0.669194 0.720006 0.713981 H\n0.687862 0.312138 0.390886 Cl\n0.312138 0.687862 0.609114 Cl\n0.742721 0.829951 0.221696 O\n0.796161 0.203838 0.889242 O\n0.203838 0.796162 0.110759 O\n0.257278 0.170050 0.778305 O\n0.829950 0.742722 0.778305 O\n0.170049 0.257279 0.221696 O\n",
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{
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"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.967803 -6.872437 -0.000000\n3.967803 6.872437 0.000000\n0.000000 -0.000000 4.053107\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.551116 0.900850 0.898177 H\n0.099149 0.650266 0.898177 H\n0.448883 0.349733 0.101824 H\n0.650266 0.099149 0.101824 H\n0.900850 0.551116 0.101824 H\n0.349733 0.448883 0.898177 H\n0.114219 0.357340 0.482199 H\n0.243120 0.885780 0.482199 H\n0.756879 0.642659 0.517802 H\n0.357340 0.114219 0.517802 H\n0.885780 0.243120 0.517802 H\n0.642659 0.756879 0.482199 H\n0.666667 0.333332 0.421264 Cl\n0.333332 0.666667 0.578737 Cl\n-0.000000 0.674062 0.000000 O\n0.224595 -0.000000 0.500000 O\n-0.000000 0.224595 0.500000 O\n0.775405 0.775405 0.500000 O\n0.674062 -0.000000 0.000000 O\n0.325937 0.325937 0.000000 O\n",
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{
"id": "jvasp-116640",
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"updated_at": "2022-09-04T14:38:43.956566Z",
"structure_string": "Tb6 Mg1 Ge2 S14\n1.0\n9.870102 0.000000 0.000000\n-4.935050 8.547759 0.000000\n-0.000000 -0.000000 5.786284\nTb Mg Ge S\n6 1 2 14\ndirect\n0.864738 0.224487 0.258303 Tb\n0.359748 0.135262 0.258303 Tb\n0.775512 0.640252 0.258303 Tb\n0.135631 0.777950 0.765865 Tb\n0.642319 0.864369 0.765865 Tb\n0.222050 0.357681 0.765865 Tb\n0.000000 0.000000 0.476188 Mg\n0.666667 0.333333 0.836951 Ge\n0.333333 0.666667 0.346311 Ge\n0.480806 0.576659 0.506029 S\n0.577737 0.096211 -0.001104 S\n0.903789 0.481526 -0.001104 S\n0.518474 0.422262 -0.001104 S\n0.901362 0.153317 0.713747 S\n0.846683 0.748046 0.713747 S\n0.747689 0.903461 0.231296 S\n0.096539 0.844229 0.231296 S\n0.155771 0.252311 0.231296 S\n0.095852 0.519194 0.506029 S\n0.333333 0.666667 0.965152 S\n0.666667 0.333333 0.456824 S\n0.251954 0.098638 0.713747 S\n0.423341 0.904148 0.506029 S\n",
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{
"id": "jvasp-116687",
"created_at": "2022-09-04T14:38:42.674848Z",
"updated_at": "2022-09-04T14:38:42.674876Z",
"structure_string": "La6 Co1 Si2 S14\n1.0\n10.291446 0.000000 0.000000\n-5.145723 8.912653 0.000000\n-0.000000 -0.000000 5.782303\nLa Co Si S\n6 1 2 14\ndirect\n0.643573 0.874328 0.247691 La\n0.125672 0.769245 0.247691 La\n0.230755 0.356427 0.247691 La\n0.355649 0.127251 0.750369 La\n0.872749 0.228398 0.750369 La\n0.771602 0.644351 0.750369 La\n0.000000 0.000000 0.482793 Co\n0.333334 0.666666 0.827365 Si\n0.666667 0.333333 0.333747 Si\n0.238806 0.082705 0.250312 S\n0.153353 0.238945 0.720242 S\n0.085594 0.846647 0.720242 S\n0.761055 0.914406 0.720242 S\n0.887949 0.473761 0.471793 S\n0.585813 0.112051 0.471793 S\n0.475536 0.587888 0.966538 S\n0.112352 0.524464 0.966538 S\n0.412112 0.887648 0.966538 S\n0.917295 0.156101 0.250312 S\n0.666667 0.333333 0.968700 S\n0.333334 0.666666 0.462719 S\n0.526239 0.414187 0.471793 S\n0.843900 0.761194 0.250312 S\n",
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{
"id": "jvasp-111763",
"created_at": "2022-09-04T14:38:38.606480Z",
"updated_at": "2022-09-04T14:38:38.606496Z",
"structure_string": "Y6 Cr1 Ge2 S14\n1.0\n6.010402 -0.002360 0.013949\n-0.007770 8.388344 4.789801\n-0.022314 0.046151 9.659270\nY Cr Ge S\n6 1 2 14\ndirect\n0.738008 0.217405 0.634670 Y\n0.738014 0.634667 0.147943 Y\n0.738007 0.147935 0.217415 Y\n0.227516 0.788041 0.359519 Y\n0.227479 0.359536 0.852414 Y\n0.227499 0.852424 0.788032 Y\n0.557155 -0.000001 0.000010 Cr\n0.167015 0.333333 0.333345 Ge\n0.653825 0.666656 0.666656 Ge\n0.494166 0.908758 0.523422 S\n0.006062 0.430594 0.089403 S\n0.006082 0.480011 0.430619 S\n0.006078 0.089393 0.480029 S\n0.027142 0.666675 0.666650 S\n0.541656 0.333334 0.333341 S\n0.319934 0.103084 0.139452 S\n0.791048 0.246269 0.898036 S\n0.791058 0.855726 0.246237 S\n0.494169 0.523425 0.567782 S\n0.319942 0.757463 0.103066 S\n0.319950 0.139438 0.757496 S\n0.791049 0.898030 0.855717 S\n0.494150 0.567800 0.908750 S\n",
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{
"id": "jvasp-113092",
"created_at": "2022-09-04T14:38:44.506687Z",
"updated_at": "2022-09-04T14:38:44.506715Z",
"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
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{
"id": "jvasp-113066",
"created_at": "2022-09-04T14:38:44.936515Z",
"updated_at": "2022-09-04T14:38:44.936542Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
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{
"id": "jvasp-117383",
"created_at": "2022-09-04T14:38:26.212987Z",
"updated_at": "2022-09-04T14:38:26.213013Z",
"structure_string": "Ho6 Ag1 Ge2 S14\n1.0\n9.766065 -0.000000 0.000000\n-4.883033 8.457661 0.000000\n-0.000000 -0.000000 5.810203\nHo Ag Ge S\n6 1 2 14\ndirect\n0.690409 0.885528 0.744382 Ho\n0.195120 0.309592 0.744382 Ho\n0.114473 0.804881 0.744382 Ho\n0.975421 0.446134 0.243173 Ho\n0.470715 0.024580 0.243173 Ho\n0.553866 0.529285 0.243173 Ho\n0.333334 0.666667 0.454480 Ag\n0.666667 0.333333 0.818375 Ge\n0.000000 0.000000 0.324562 Ge\n0.427627 0.241185 0.982610 S\n0.758815 0.186441 0.982610 S\n0.813560 0.572373 0.982610 S\n0.239100 0.092616 0.487762 S\n0.907385 0.146485 0.487762 S\n0.853516 0.760900 0.487762 S\n0.173724 0.769301 0.201763 S\n0.438848 0.929231 0.697527 S\n0.070769 0.509616 0.697527 S\n0.666667 0.333333 0.437917 S\n0.230700 0.404423 0.201763 S\n0.595577 0.826276 0.201763 S\n0.490384 0.561153 0.697527 S\n0.000000 0.000000 0.943561 S\n",
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{
"id": "jvasp-96946",
"created_at": "2022-09-04T14:36:31.062046Z",
"updated_at": "2022-09-04T14:36:31.062072Z",
"structure_string": "Ba4 Li8 Ti24 O56\n1.0\n10.093503 0.004226 0.000000\n-3.706096 9.388486 -0.000000\n0.000000 0.000000 11.619882\nBa Li Ti O\n4 8 24 56\ndirect\n0.855088 0.855089 0.379551 Ba\n0.355088 0.355089 0.120449 Ba\n0.644911 0.644912 0.879551 Ba\n0.144911 0.144912 0.620449 Ba\n0.065546 0.444796 0.620732 Li\n0.565546 0.944796 0.879267 Li\n0.944795 0.565547 0.879267 Li\n0.055204 0.434454 0.120732 Li\n0.444795 0.065547 0.620732 Li\n0.934453 0.555205 0.379268 Li\n0.434453 0.055205 0.120732 Li\n0.555204 0.934454 0.379268 Li\n0.493844 0.274920 0.386040 Ti\n0.737536 0.262464 0.000000 Ti\n0.518933 0.740882 0.142946 Ti\n0.742911 0.242912 0.250000 Ti\n0.225080 0.006156 0.886040 Ti\n0.240881 0.018933 0.357054 Ti\n0.762464 0.237537 0.500000 Ti\n0.006156 0.225080 0.886040 Ti\n0.759118 0.981067 0.642946 Ti\n0.274920 0.493844 0.386040 Ti\n0.774920 0.993845 0.113960 Ti\n0.506156 0.725080 0.613960 Ti\n0.237536 0.762464 0.500000 Ti\n0.481067 0.259119 0.857054 Ti\n0.018933 0.240881 0.357054 Ti\n0.242911 0.742912 0.250000 Ti\n0.981066 0.759119 0.642946 Ti\n0.725080 0.506156 0.613960 Ti\n0.262464 0.737537 0.000000 Ti\n0.259119 0.481067 0.857054 Ti\n0.257088 0.757089 0.750000 Ti\n0.740881 0.518934 0.142946 Ti\n0.993844 0.774921 0.113960 Ti\n0.757088 0.257089 0.750000 Ti\n0.869673 0.133737 0.751534 O\n0.121234 0.651677 0.627768 O\n0.369673 0.633737 0.748466 O\n0.859089 0.629746 0.740951 O\n0.145559 0.623905 0.378011 O\n0.136556 0.364750 0.980918 O\n0.096016 0.096016 0.869905 O\n0.403984 0.403985 0.369905 O\n0.866124 0.133876 0.000000 O\n0.354441 0.876096 0.878011 O\n0.876095 0.354441 0.878011 O\n0.126992 0.873008 0.500000 O\n0.097485 0.097485 0.372632 O\n0.363444 0.135250 0.480918 O\n0.854441 0.376096 0.621988 O\n0.870254 0.640911 0.240951 O\n0.402514 0.402515 0.872632 O\n0.133875 0.866125 0.000000 O\n0.366263 0.630328 0.251534 O\n0.902514 0.902515 0.627367 O\n0.370255 0.140911 0.259049 O\n0.130327 0.866264 0.248466 O\n0.878766 0.348324 0.372232 O\n0.636556 0.864751 0.519082 O\n0.378766 0.848324 0.127768 O\n0.373008 0.626992 0.000000 O\n0.635250 0.863445 0.019082 O\n0.376095 0.854441 0.621988 O\n0.864750 0.636557 0.519082 O\n0.348323 0.878767 0.372232 O\n0.597485 0.597486 0.127368 O\n0.633875 0.366125 0.500000 O\n0.151676 0.621234 0.872232 O\n0.629745 0.859090 0.740951 O\n0.364750 0.136556 0.980918 O\n0.633736 0.369673 0.748466 O\n0.645559 0.123905 0.121988 O\n0.596015 0.596016 0.630094 O\n0.129745 0.359090 0.759049 O\n0.903984 0.903985 0.130094 O\n0.135250 0.363444 0.480918 O\n0.133736 0.869673 0.751534 O\n0.866264 0.130328 0.248466 O\n0.630327 0.366264 0.251534 O\n0.366124 0.633876 0.500000 O\n0.140910 0.370255 0.259049 O\n0.640910 0.870255 0.240951 O\n0.863444 0.635251 0.019082 O\n0.873008 0.126992 0.500000 O\n0.123904 0.645559 0.121988 O\n0.626992 0.373008 0.000000 O\n0.651676 0.121234 0.627768 O\n0.621234 0.151677 0.872232 O\n0.359089 0.129746 0.759049 O\n0.848323 0.378767 0.127768 O\n0.623904 0.145559 0.378011 O\n",
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"formula_full": "Ba4 Li8 Ti24 O56",
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{
"id": "jvasp-116685",
"created_at": "2022-09-04T14:38:33.017000Z",
"updated_at": "2022-09-04T14:38:33.017026Z",
"structure_string": "La6 Mg1 Si2 S14\n1.0\n10.372681 -0.000000 0.000000\n-5.186341 8.983005 0.000000\n-0.000000 -0.000000 5.768402\nLa Mg Si S\n6 1 2 14\ndirect\n0.642394 0.764808 0.754618 La\n0.122414 0.357606 0.754618 La\n0.235191 0.877585 0.754618 La\n0.357532 0.233706 0.245794 La\n0.876173 0.642467 0.245794 La\n0.766294 0.123826 0.245794 La\n0.000000 0.000000 0.510928 Mg\n0.333333 0.666666 0.171393 Si\n0.666667 0.333333 0.661610 Si\n0.524634 0.114272 0.522554 S\n0.114850 0.590791 0.029616 S\n0.409208 0.524059 0.029616 S\n0.475940 0.885149 0.029616 S\n0.837484 0.081806 0.751954 S\n0.918194 0.755677 0.751954 S\n0.755193 0.839621 0.272450 S\n0.160378 0.915571 0.272450 S\n0.084429 0.244807 0.272450 S\n0.589638 0.475365 0.522554 S\n0.666667 0.333333 0.027659 S\n0.333333 0.666666 0.536539 S\n0.244322 0.162515 0.751954 S\n0.885727 0.410362 0.522554 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
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],
"chemical_system": "La-Mg-S-Si",
"density": 4.21035812638439,
"density_atomic": 0.042791711212555435,
"volume": 537.4872691057892,
"volume_molar": 14.073147788100268,
"formula_full": "La6 Mg1 Si2 S14",
"formula_reduced": "La6Mg(SiS7)2",
"formula_anonymous": "AB2C6D14",
"energy_above_hull": 2.308474184782609,
"spacegroup": 143
},
{
"id": "jvasp-121346",
"created_at": "2022-09-04T14:38:50.204053Z",
"updated_at": "2022-09-04T14:38:50.204082Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Li-Mn-Zr",
"density": 3.446312999745191,
"density_atomic": 0.043390081731681816,
"volume": 553.1217974746542,
"volume_molar": 13.87907217423575,
"formula_full": "Li2 Zr6 Mn1 Cl15",
"formula_reduced": "Li2Zr6MnCl15",
"formula_anonymous": "AB2C6D15",
"energy_above_hull": 1.6799993855783044,
"spacegroup": 139
},
{
"id": "jvasp-25580",
"created_at": "2022-09-04T14:38:18.502148Z",
"updated_at": "2022-09-04T14:38:18.502182Z",
"structure_string": "K4 Ce2 Si12 O30\n1.0\n7.844850 -0.000000 3.863570\n3.540670 8.779754 2.706929\n-0.001175 0.009866 9.898526\nK Ce Si O\n4 2 12 30\ndirect\n0.900384 0.345497 0.501363 K\n0.747243 0.154504 0.998638 K\n0.099617 0.654503 0.498638 K\n0.252757 0.845496 0.001363 K\n0.162694 0.250000 0.750000 Ce\n0.837306 0.750000 0.250000 Ce\n0.094272 0.188880 0.143314 Si\n0.743359 0.569831 0.879310 Si\n0.373042 0.920535 0.270672 Si\n0.573534 0.688880 0.643314 Si\n0.626959 0.079465 0.729328 Si\n0.905728 0.811120 0.856686 Si\n0.426466 0.311120 0.356686 Si\n0.435751 0.420536 0.770672 Si\n0.564249 0.579464 0.229328 Si\n0.807499 0.069831 0.379310 Si\n0.256641 0.430169 0.120690 Si\n0.192500 0.930169 0.620690 Si\n0.532125 0.538360 0.650619 O\n0.869710 0.659447 0.865391 O\n0.237409 0.316741 0.497283 O\n0.569699 0.920406 0.240421 O\n0.130583 0.582059 0.208246 O\n0.051433 0.183259 0.002717 O\n0.948568 0.816741 0.997283 O\n0.920888 0.917941 0.291754 O\n0.919426 0.187415 0.304318 O\n0.730526 0.579594 0.259580 O\n0.762591 0.683259 0.502717 O\n0.779030 0.035119 0.559082 O\n0.079112 0.082059 0.708246 O\n0.220970 0.964881 0.440919 O\n0.588842 0.687415 0.804318 O\n0.080574 0.812585 0.695683 O\n0.411159 0.312585 0.195683 O\n0.430301 0.079594 0.759580 O\n0.394547 0.840553 0.634610 O\n0.269475 0.420406 0.740421 O\n0.605453 0.159447 0.365391 O\n0.394082 0.750000 0.250000 O\n0.130291 0.340553 0.134609 O\n0.467876 0.461640 0.349382 O\n0.605918 0.250000 0.750000 O\n0.721104 0.961640 0.849382 O\n0.278896 0.038360 0.150618 O\n0.626771 0.535118 0.059082 O\n0.869417 0.417941 0.791754 O\n0.373229 0.464882 0.940919 O\n",
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"elements": [
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],
"chemical_system": "Ce-K-O-Si",
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"density_atomic": 0.07040861721959514,
"volume": 681.7347349727714,
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"formula_full": "K4 Ce2 Si12 O30",
"formula_reduced": "K2Ce(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy_above_hull": 2.8153335666666663,
"spacegroup": 15
}
]
}