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{
"id": "jvasp-119359",
"created_at": "2022-09-04T14:38:31.346874Z",
"updated_at": "2022-09-04T14:38:31.346902Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.823973 -0.000000 0.000000\n0.000000 4.795961 0.033863\n-0.000000 -0.004254 9.802235\nMn Fe P O\n1 3 4 16\ndirect\n-0.000000 0.073285 0.278631 Mn\n-0.000000 0.439412 0.773857 Fe\n0.500000 0.563422 0.224379 Fe\n0.500000 0.939750 0.724971 Fe\n0.500000 0.108464 0.409030 P\n0.500000 0.384716 0.909255 P\n-0.000000 0.613442 0.094922 P\n-0.000000 0.891569 0.588649 P\n0.793083 0.740555 0.660347 O\n0.500000 0.796075 0.383615 O\n0.500000 0.698232 0.880186 O\n0.207576 0.761668 0.166575 O\n0.792423 0.761668 0.166575 O\n-0.000000 0.657519 0.940623 O\n0.500000 0.330711 0.062796 O\n-0.000000 0.204302 0.615670 O\n0.292483 0.237441 0.836156 O\n-0.000000 0.295721 0.122576 O\n0.206916 0.740555 0.660347 O\n0.707877 0.258025 0.334830 O\n0.292123 0.258025 0.334830 O\n0.500000 0.169507 0.561499 O\n0.707517 0.237441 0.836156 O\n-0.000000 0.838504 0.433532 O\n",
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{
"id": "jvasp-9895",
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"structure_string": "Mg2 Fe1 W1 O6\n1.0\n5.163219 -0.011782 -0.005711\n-2.571347 4.477563 0.008696\n-2.579818 -1.490964 4.659351\nMg Fe W O\n2 1 1 6\ndirect\n0.428095 0.704553 0.134628 Mg\n0.428391 0.204695 0.635071 Mg\n-0.001281 0.489885 0.490562 Fe\n0.017310 -0.000823 0.018458 W\n0.192915 0.902702 0.822105 O\n0.918407 0.103990 0.305678 O\n0.548896 0.627201 0.822121 O\n0.917418 0.271234 0.822121 O\n0.199713 0.795468 0.305675 O\n0.508224 0.385275 0.305669 O\n",
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{
"id": "jvasp-112023",
"created_at": "2022-09-04T14:38:42.420293Z",
"updated_at": "2022-09-04T14:38:42.420318Z",
"structure_string": "Sn1 H26 C14 O4\n1.0\n4.887379 -0.044503 0.094296\n-1.684175 7.224405 -2.188321\n0.245814 -0.152236 10.493322\nSn H C O\n1 26 14 4\ndirect\n0.442992 0.373752 0.801068 Sn\n0.618276 0.599398 0.384907 H\n0.829424 0.390502 0.614930 H\n0.560349 0.502702 0.591079 H\n0.325898 0.528847 0.054216 H\n0.098690 0.300220 -0.005277 H\n0.471176 0.710942 0.291312 H\n0.497253 0.253613 0.534758 H\n0.483555 0.984267 0.494293 H\n0.822414 0.945977 0.447440 H\n0.808816 0.783809 0.624866 H\n0.482987 0.844285 0.678416 H\n0.183468 0.246219 0.408666 H\n0.461335 0.328177 0.043075 H\n0.813127 0.399297 0.365798 H\n0.766468 0.057292 0.273563 H\n0.451439 0.064241 0.094794 H\n0.445298 0.827456 0.062035 H\n0.338008 0.931502 0.865000 H\n0.902757 0.115166 0.130589 H\n0.012543 0.967310 0.938599 H\n0.204565 0.913530 0.270128 H\n0.365647 0.290005 0.268465 H\n0.065005 0.723742 0.446545 H\n0.196492 0.593602 0.530920 H\n0.008440 0.460668 0.234568 H\n0.932370 0.788603 0.149496 H\n0.174359 0.887122 0.930530 C\n0.028932 0.435990 0.331644 C\n0.309297 0.925227 0.069774 C\n0.097002 0.918575 0.181455 C\n0.963693 0.088256 0.221393 C\n0.187346 0.616909 0.432743 C\n0.154971 0.266053 0.310818 C\n0.038796 0.682886 0.869804 C\n0.622361 0.888699 0.487988 C\n0.483352 0.696995 0.392435 C\n0.845330 0.073089 0.716814 C\n0.602950 0.380311 0.610354 C\n0.314129 0.382609 -0.001234 C\n0.680707 0.885440 0.630636 C\n0.107763 0.116615 0.693905 O\n0.182999 0.576733 0.793015 O\n0.784291 0.628198 0.900004 O\n0.722173 0.177781 0.807483 O\n",
"nsites": 45,
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{
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"created_at": "2022-09-04T14:38:31.344695Z",
"updated_at": "2022-09-04T14:38:31.344713Z",
"structure_string": "Rb1 Tl1 S2 O8\n1.0\n4.753729 0.008853 7.513249\n2.183912 4.222388 7.513249\n0.014516 0.008853 8.890819\nRb Tl S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500001 0.499999 0.500000 Tl\n0.756154 0.756153 0.756154 S\n0.243847 0.243846 0.243847 S\n0.698637 0.698636 0.698637 O\n0.301364 0.301363 0.301364 O\n0.936769 0.225505 0.508929 O\n0.063233 0.491071 0.774494 O\n0.491071 0.774494 0.063232 O\n0.508929 0.936768 0.225506 O\n0.225507 0.508928 0.936768 O\n0.774495 0.063231 0.491071 O\n",
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{
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"created_at": "2022-09-04T14:38:35.046865Z",
"updated_at": "2022-09-04T14:38:35.046890Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.036518 0.018376 0.019147\n0.306683 6.715258 0.008112\n0.399104 2.978088 7.617257\nLi V P O\n2 2 4 14\ndirect\n0.280323 0.819514 -0.003796 Li\n0.790361 0.184794 0.435432 Li\n0.240135 0.219068 0.727376 V\n0.758881 0.796679 0.273071 V\n0.233661 0.115195 0.172892 P\n0.285960 0.459265 0.305300 P\n0.715182 0.541445 0.691211 P\n0.766484 0.890237 0.829129 P\n0.825095 0.707025 0.520320 O\n0.700253 0.657474 0.832283 O\n0.945625 0.073520 0.246468 O\n0.592095 0.055958 0.691674 O\n0.576667 0.496981 0.327442 O\n0.430718 0.479908 0.681681 O\n0.151660 0.297224 0.469387 O\n0.268745 0.113798 0.988242 O\n0.290588 0.356636 0.154201 O\n0.901209 0.348297 0.768039 O\n0.120159 0.666134 0.222044 O\n0.435292 0.966510 0.296811 O\n0.064083 0.926213 0.786381 O\n0.683613 0.862153 0.018315 O\n",
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{
"id": "jvasp-111891",
"created_at": "2022-09-04T14:38:42.050505Z",
"updated_at": "2022-09-04T14:38:42.050532Z",
"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
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{
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"structure_string": "Be6 Al4 Si12 O36\n1.0\n4.651785 -8.057128 -0.000000\n4.651785 8.057128 0.000000\n0.000000 -0.000000 9.279567\nBe Al Si O\n6 4 12 36\ndirect\n0.500000 0.000000 0.750000 Be\n0.500001 0.500001 0.250000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.000000 0.250000 Be\n0.500001 0.500001 0.750000 Be\n0.000000 0.500000 0.750000 Be\n0.333333 0.666668 0.750000 Al\n0.666668 0.333333 0.750000 Al\n0.666668 0.333333 0.250000 Al\n0.333333 0.666668 0.250000 Al\n0.115796 0.727826 0.500000 Si\n0.612031 0.884206 0.500000 Si\n0.727826 0.612031 0.500000 Si\n0.272175 0.884205 0.000000 Si\n0.884206 0.612031 0.000000 Si\n0.272175 0.387970 0.500000 Si\n0.612031 0.727826 0.000000 Si\n0.115796 0.387970 0.000000 Si\n0.387970 0.115796 0.500000 Si\n0.884205 0.272175 0.500000 Si\n0.727826 0.115796 0.000000 Si\n0.387970 0.272175 0.000000 Si\n0.500785 0.646013 0.854389 O\n0.145228 0.499216 0.854389 O\n0.499216 0.145228 0.645612 O\n0.854773 0.353988 0.645612 O\n0.646013 0.145228 0.854389 O\n0.646013 0.500785 0.645612 O\n0.353988 0.499216 0.645612 O\n0.646013 0.145228 0.145612 O\n0.145228 0.646013 0.645612 O\n0.145228 0.499216 0.145612 O\n0.500785 0.646013 0.145612 O\n0.499216 0.353988 0.145612 O\n0.854773 0.500785 0.145612 O\n0.500785 0.854773 0.354389 O\n0.499216 0.353988 0.854389 O\n0.500785 0.854773 0.645612 O\n0.854773 0.500785 0.854389 O\n0.310604 0.236827 0.500000 O\n0.353988 0.499216 0.354389 O\n0.236828 0.926225 0.500000 O\n0.926225 0.689397 0.500000 O\n0.073776 0.310604 0.500000 O\n0.689397 0.763174 0.500000 O\n0.926225 0.236828 0.000000 O\n0.763173 0.073776 0.500000 O\n0.145228 0.646013 0.354389 O\n0.236827 0.310604 0.000000 O\n0.689397 0.926225 0.000000 O\n0.310604 0.073776 0.000000 O\n0.763174 0.689397 0.000000 O\n0.073776 0.763173 0.000000 O\n0.854773 0.353988 0.354389 O\n0.499216 0.145228 0.354389 O\n0.646013 0.500785 0.354389 O\n0.353988 0.854773 0.854389 O\n0.353988 0.854773 0.145612 O\n",
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"created_at": "2022-09-04T14:38:41.812433Z",
"updated_at": "2022-09-04T14:38:41.812449Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n9.147398 -0.028302 0.051510\n-7.301320 5.510574 0.051510\n-0.007504 -0.022286 4.229672\nZr Ti Pb O\n2 1 3 9\ndirect\n0.354975 0.686506 0.030490 Zr\n0.686506 0.354976 0.030490 Zr\n0.017955 0.017955 0.051471 Ti\n0.205797 0.890116 0.584577 Pb\n0.535852 0.535852 0.593532 Pb\n0.890118 0.205797 0.584577 Pb\n0.328668 0.169501 0.972358 O\n0.691285 0.850049 0.972151 O\n0.998775 0.486595 0.978776 O\n0.486595 0.998773 0.978776 O\n0.850050 0.691284 0.972151 O\n0.169502 0.328667 0.972358 O\n0.652287 0.332825 0.506231 O\n0.009145 0.009145 0.476166 O\n0.332825 0.652286 0.506231 O\n",
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"formula_full": "Zr2 Ti1 Pb3 O9",
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{
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"created_at": "2022-09-04T14:38:34.741837Z",
"updated_at": "2022-09-04T14:38:34.741874Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n3.504538 0.000000 0.000000\n-1.752268 3.035226 -0.004906\n0.000000 -0.058261 35.503220\nTe Mo W Se\n6 1 3 2\ndirect\n0.334918 0.669835 0.724353 Te\n0.665369 0.330737 0.032978 Te\n0.665989 0.331977 0.417075 Te\n0.666881 0.333762 0.136275 Te\n0.668128 0.336253 0.520885 Te\n0.332376 0.664754 0.620587 Te\n0.332788 0.665577 0.084596 Mo\n0.333593 0.667187 0.468968 W\n0.666508 0.333015 0.276840 W\n0.667115 0.334231 0.672520 W\n0.334041 0.668084 0.322522 Se\n0.332297 0.664597 0.231147 Se\n",
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{
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"structure_string": "K4 Ti2 O4 F8\n1.0\n5.994923 -0.053961 0.000000\n-1.003891 5.910517 0.000000\n-0.000000 -0.000000 7.563753\nK Ti O F\n4 2 4 8\ndirect\n0.976755 0.501492 0.250000 K\n0.498508 0.023244 0.750000 K\n0.023244 0.498508 0.750000 K\n0.501492 0.976756 0.250000 K\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.542581 0.542581 0.750000 O\n0.457419 0.457420 0.250000 O\n0.003864 0.003864 0.250000 O\n-0.003864 -0.003864 0.750000 O\n0.251448 0.251448 -0.006176 F\n0.789422 0.210578 0.500000 F\n0.789422 0.210578 -0.000000 F\n0.210578 0.789422 0.500000 F\n0.210578 0.789422 -0.000000 F\n0.251448 0.251448 0.506176 F\n0.748552 0.748553 0.493824 F\n0.748552 0.748553 0.006176 F\n",
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{
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"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.614351647175874,
"density_atomic": 0.07373791385581553,
"volume": 271.23088997482733,
"volume_molar": 8.166952989442414,
"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.171883895,
"spacegroup": 15
},
{
"id": "jvasp-56640",
"created_at": "2022-09-04T14:38:34.709346Z",
"updated_at": "2022-09-04T14:38:34.709377Z",
"structure_string": "Sr4 U2 Ni2 O12\n1.0\n0.000000 5.793550 0.004213\n5.792041 0.000000 0.000000\n0.000000 -5.742457 -8.169357\nSr U Ni O\n4 2 2 12\ndirect\n0.741347 0.469652 0.247938 Sr\n0.741347 0.030348 0.747938 Sr\n0.258653 0.530347 0.752063 Sr\n0.258653 0.969652 0.252062 Sr\n0.000000 0.500000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.680031 0.217096 0.464589 O\n0.254470 0.283874 0.537366 O\n0.818839 0.013865 0.248841 O\n0.181162 0.513865 0.251160 O\n0.319969 0.717096 0.035412 O\n0.319969 0.782904 0.535412 O\n0.745530 0.783874 0.962634 O\n0.745530 0.716126 0.462634 O\n0.254470 0.216126 0.037366 O\n0.818838 0.486135 0.748841 O\n0.680031 0.282904 0.964589 O\n0.181162 0.986134 0.751160 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"U",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-U",
"density": 6.884202645743446,
"density_atomic": 0.0729941043907194,
"volume": 273.9947310394404,
"volume_molar": 8.250174189089256,
"formula_full": "Sr4 U2 Ni2 O12",
"formula_reduced": "Sr2UNiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.149920202000001,
"spacegroup": 14
}
]
}