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"results": [
{
"id": "jvasp-42818",
"created_at": "2022-09-04T14:35:50.174514Z",
"updated_at": "2022-09-04T14:35:50.174538Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.659761 4.283848 0.108421\n-2.659761 4.283848 -0.108421\n-1.355362 0.000000 9.574452\nLi Mn O F\n8 4 8 4\ndirect\n0.592158 0.592157 0.750000 Li\n0.909791 0.909790 0.750000 Li\n0.226626 0.226625 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.090210 0.090210 0.250000 Li\n0.407843 0.407843 0.250000 Li\n0.773375 0.773375 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.863064 0.313153 0.500026 Mn\n0.686847 0.136937 0.000026 Mn\n0.136937 0.686847 0.499974 Mn\n0.313153 0.863064 -0.000026 Mn\n0.204472 0.935388 0.617913 O\n0.593707 0.894938 0.880839 O\n0.064613 0.795528 0.117913 O\n0.105062 0.406294 0.380839 O\n0.894939 0.593706 0.619161 O\n0.935388 0.204472 0.882087 O\n0.406294 0.105062 0.119161 O\n0.795529 0.064612 0.382087 O\n0.562285 0.276673 0.626270 F\n0.276673 0.562284 0.873730 F\n0.437716 0.723327 0.373730 F\n0.723328 0.437716 0.126270 F\n",
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{
"id": "jvasp-45925",
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"updated_at": "2022-09-04T14:35:48.036781Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n0.079797 4.134218 4.134218\n4.134218 0.079797 4.134218\n4.134218 4.134218 0.079797\nLi Mn Ga O\n2 3 1 8\ndirect\n0.122894 0.122894 0.122894 Li\n0.877107 0.877107 0.877107 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Ga\n0.263011 0.263011 0.263011 O\n0.713545 0.257363 0.257363 O\n0.257363 0.713545 0.257363 O\n0.257363 0.257363 0.713545 O\n0.742638 0.286456 0.742638 O\n0.742638 0.742638 0.286456 O\n0.286456 0.742638 0.742638 O\n0.736990 0.736990 0.736990 O\n",
"nsites": 14,
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{
"id": "jvasp-50352",
"created_at": "2022-09-04T14:35:54.739386Z",
"updated_at": "2022-09-04T14:35:54.739412Z",
"structure_string": "Li8 Sn2 B4 O12\n1.0\n3.431616 0.000000 0.000000\n0.000000 8.831281 0.000000\n0.000000 0.000000 9.243509\nLi Sn B O\n8 2 4 12\ndirect\n0.500001 0.807271 0.979310 Li\n0.000000 0.992144 0.808147 Li\n0.500001 0.492144 0.691853 Li\n0.000000 0.307271 0.520690 Li\n0.000000 0.692729 0.479310 Li\n0.500001 0.507856 0.308147 Li\n0.000000 0.007856 0.191853 Li\n0.500001 0.192729 0.020690 Li\n0.000000 0.500000 0.000000 Sn\n0.500001 0.000000 0.500000 Sn\n0.500001 0.760539 0.229918 B\n0.000000 0.260539 0.270082 B\n0.500001 0.239461 0.770082 B\n0.000000 0.739461 0.729918 B\n0.000000 0.225462 0.123542 O\n0.500001 0.361521 0.867620 O\n0.000000 0.774538 0.876458 O\n0.500001 0.094560 0.825676 O\n0.000000 0.594560 0.674325 O\n0.500001 0.274538 0.623542 O\n0.000000 0.861521 0.632380 O\n0.000000 0.138479 0.367620 O\n0.500001 0.725462 0.376458 O\n0.000000 0.405440 0.325676 O\n0.500001 0.905440 0.174324 O\n0.500001 0.638479 0.132380 O\n",
"nsites": 26,
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"formula_full": "Li8 Sn2 B4 O12",
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{
"id": "jvasp-97972",
"created_at": "2022-09-04T14:35:59.461032Z",
"updated_at": "2022-09-04T14:35:59.461065Z",
"structure_string": "Li4 Al4 Ge8 O24\n1.0\n9.430748 0.000000 -3.573633\n0.000000 8.407234 0.000000\n-0.043248 0.000000 5.418456\nLi Al Ge O\n4 4 8 24\ndirect\n0.991406 0.784482 0.695461 Li\n0.491406 0.715517 0.195460 Li\n0.008594 0.215517 0.304541 Li\n0.508594 0.284483 0.804541 Li\n0.005753 0.585297 0.255906 Al\n0.505753 0.914702 0.755907 Al\n0.994247 0.414703 0.744095 Al\n0.494247 0.085297 0.244095 Al\n0.277653 0.384439 0.223229 Ge\n0.777653 0.115560 0.723229 Ge\n0.222347 0.884439 0.276772 Ge\n0.722347 0.615560 0.776773 Ge\n0.790725 0.916280 0.218297 Ge\n0.709276 0.416280 0.281704 Ge\n0.209275 0.083720 0.781704 Ge\n0.290724 0.583720 0.718297 Ge\n0.144380 0.923652 0.930518 O\n0.680609 0.816723 0.804434 O\n0.180609 0.683276 0.304433 O\n0.088074 0.398668 0.126037 O\n0.588074 0.101332 0.626037 O\n0.911926 0.601332 0.873965 O\n0.411926 0.898667 0.373964 O\n0.355620 0.423652 0.569483 O\n0.855620 0.076348 0.069483 O\n0.644380 0.576347 0.430518 O\n0.395246 0.754299 0.804736 O\n0.103259 0.572051 0.650216 O\n0.604754 0.245700 0.195265 O\n0.104754 0.254299 0.695265 O\n0.359905 0.509877 0.060573 O\n0.859905 0.990122 0.560574 O\n0.640095 0.490122 0.939428 O\n0.140095 0.009878 0.439427 O\n0.819391 0.316723 0.695568 O\n0.603259 0.927948 0.150216 O\n0.896741 0.427948 0.349786 O\n0.396741 0.072051 0.849786 O\n0.895246 0.745700 0.304736 O\n0.319391 0.183276 0.195567 O\n",
"nsites": 40,
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"elements": [
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"Ge",
"O"
],
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"density_atomic": 0.09339006568558977,
"volume": 428.31108112361096,
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"formula_full": "Li4 Al4 Ge8 O24",
"formula_reduced": "LiAl(GeO3)2",
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{
"id": "jvasp-86212",
"created_at": "2022-09-04T14:36:02.890510Z",
"updated_at": "2022-09-04T14:36:02.890536Z",
"structure_string": "Ba1 Ag2 Sn1 Se4\n1.0\n6.255259 -0.007954 -2.423447\n-3.626809 5.462200 -1.418245\n0.007396 0.007954 6.708303\nBa Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.821338 0.321337 Ag\n0.500001 0.178662 0.678662 Ag\n0.000003 0.500000 0.500003 Sn\n0.010369 0.531278 0.127661 Se\n0.403612 0.882703 0.872333 Se\n0.989631 0.117297 0.520909 Se\n0.596385 0.468722 0.479090 Se\n",
"nsites": 8,
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{
"id": "jvasp-91265",
"created_at": "2022-09-04T14:36:02.892981Z",
"updated_at": "2022-09-04T14:36:02.893003Z",
"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.224258 0.000000 0.025807\n0.000000 5.581597 0.000000\n0.038348 0.000000 7.492605\nY Mn Ni O\n4 2 2 12\ndirect\n0.980177 0.074266 0.249166 Y\n0.019824 0.925735 0.750835 Y\n0.480177 0.425734 0.749166 Y\n0.519824 0.574266 0.250835 Y\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.605728 0.033344 0.755967 O\n0.894273 0.533344 0.744034 O\n0.198991 0.187937 0.948919 O\n0.682453 0.293656 0.055088 O\n0.817548 0.793656 0.444913 O\n0.317548 0.706345 0.944913 O\n0.182453 0.206345 0.555088 O\n0.698991 0.312064 0.448919 O\n0.801010 0.812064 0.051082 O\n0.301010 0.687937 0.551082 O\n0.105728 0.466656 0.255967 O\n0.394272 0.966657 0.244034 O\n",
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],
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{
"id": "jvasp-85542",
"created_at": "2022-09-04T14:35:54.741620Z",
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"structure_string": "Cu1 H4 O2 F2\n1.0\n3.111306 3.680802 -1.088031\n-3.111306 3.680802 1.088031\n0.037275 0.000000 3.332279\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.445642 0.229819 0.208343 H\n0.770181 0.554358 0.208343 H\n0.554359 0.770180 0.791658 H\n0.229819 0.445641 0.791658 H\n0.260553 0.260553 -0.000000 O\n0.739446 0.739446 -0.000000 O\n0.237445 0.762554 0.526630 F\n0.762555 0.237444 0.473371 F\n",
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"formula_full": "Cu1 H4 O2 F2",
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{
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"created_at": "2022-09-04T14:35:53.741418Z",
"updated_at": "2022-09-04T14:35:53.741446Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n4.309751 -0.002757 6.462673\n1.955188 3.840727 6.462673\n-0.004500 -0.002757 7.767888\nK Na B H\n1 1 2 8\ndirect\n0.352892 0.352892 0.352892 K\n0.857091 0.857089 0.857090 Na\n0.592954 0.592953 0.592953 B\n0.102764 0.102764 0.102764 B\n0.374669 0.858742 0.128120 H\n0.537188 0.537187 0.537187 H\n0.858742 0.128120 0.374669 H\n0.758998 0.316112 0.761152 H\n0.128121 0.374669 0.858742 H\n0.046698 0.046698 0.046698 H\n0.316113 0.761151 0.758997 H\n0.761152 0.758997 0.316112 H\n",
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{
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"created_at": "2022-09-04T14:35:51.269299Z",
"updated_at": "2022-09-04T14:35:51.269313Z",
"structure_string": "Ba3 Ca1 Ir2 O9\n1.0\n5.874755 0.000000 -0.000000\n-2.937377 5.087686 0.000000\n0.000000 0.000000 7.211911\nBa Ca Ir O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664016 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.335984 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.157781 Ir\n0.666666 0.333333 0.842219 Ir\n0.821722 0.178277 0.684878 O\n0.821722 0.643446 0.684878 O\n0.356554 0.178277 0.684878 O\n0.643445 0.821724 0.315122 O\n0.178277 0.356554 0.315122 O\n0.178277 0.821724 0.315122 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:35:59.483667Z",
"structure_string": "Ca4 H16 N24 O8\n1.0\n10.975644 0.000000 -3.422517\n0.000000 6.060509 0.000000\n-0.080163 0.000000 7.888898\nCa H N O\n4 16 24 8\ndirect\n0.512139 0.745941 0.179834 Ca\n0.012139 0.754059 0.679835 Ca\n0.487861 0.254059 0.820166 Ca\n0.987861 0.245941 0.320165 Ca\n0.109353 0.696213 0.379755 H\n0.609353 0.803787 0.879755 H\n0.890647 0.303787 0.620245 H\n0.390647 0.196213 0.120245 H\n0.696175 0.980273 0.007331 H\n0.803825 0.480273 0.492668 H\n0.303825 0.019728 0.992669 H\n0.196175 0.519728 0.507332 H\n0.702656 0.458629 0.112782 H\n0.797343 0.958629 0.387217 H\n0.297344 0.541371 0.887218 H\n0.129016 0.204193 0.703498 H\n0.629016 0.295807 0.203498 H\n0.870984 0.795808 0.296502 H\n0.370984 0.704193 0.796502 H\n0.202657 0.041371 0.612783 H\n0.629762 0.600404 0.610940 N\n0.129762 0.899596 0.110941 N\n0.608451 0.127790 0.623725 N\n0.108451 0.372210 0.123724 N\n0.391549 0.872210 0.376275 N\n0.659433 0.611615 0.480431 N\n0.340567 0.388385 0.519569 N\n0.840566 0.111615 0.019569 N\n0.159434 0.888385 0.980431 N\n0.870238 0.100404 0.889059 N\n0.891549 0.627791 0.876275 N\n0.370238 0.399596 0.389059 N\n0.900107 0.084948 0.758946 N\n0.373151 0.896946 0.512277 N\n0.645868 0.071922 0.348509 N\n0.873150 0.603054 0.012277 N\n0.354132 0.928078 0.651491 N\n0.854132 0.571922 0.151490 N\n0.400107 0.415052 0.258946 N\n0.145868 0.428078 0.848510 N\n0.599893 0.584948 0.741054 N\n0.099893 0.915052 0.241054 N\n0.626849 0.103054 0.487723 N\n0.126850 0.396946 0.987723 N\n0.382073 0.589378 0.892992 O\n0.882072 0.910622 0.392991 O\n0.617927 0.410622 0.107008 O\n0.117927 0.089378 0.607008 O\n0.388434 0.082552 0.025417 O\n0.888434 0.417448 0.525417 O\n0.611566 0.917449 0.974583 O\n0.111566 0.582552 0.474583 O\n",
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{
"id": "jvasp-95572",
"created_at": "2022-09-04T14:36:06.426544Z",
"updated_at": "2022-09-04T14:36:06.426582Z",
"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.308349 0.032558 -0.714186\n-0.191511 6.861498 -1.053842\n-0.033862 0.008114 7.094667\nNa Nd S O\n2 2 4 16\ndirect\n0.061800 0.689287 0.285313 Na\n0.938200 0.310713 0.714687 Na\n0.638342 0.805869 0.795156 Nd\n0.361658 0.194132 0.204844 Nd\n0.567661 0.710539 0.285699 S\n0.432340 0.289461 0.714302 S\n0.132026 0.818229 0.785113 S\n0.867975 0.181771 0.214887 S\n0.553893 0.109198 0.685620 O\n0.446108 0.890802 0.314380 O\n0.308390 0.295334 0.879273 O\n0.691611 0.704667 0.120727 O\n0.586576 0.455958 0.748538 O\n0.018713 0.025503 0.250585 O\n0.981288 0.974497 0.749415 O\n0.003996 0.661173 0.842374 O\n0.996005 0.338827 0.157626 O\n0.245445 0.746302 0.619613 O\n0.754556 0.253698 0.380388 O\n0.718183 0.700876 0.460780 O\n0.281818 0.299124 0.539220 O\n0.413425 0.544043 0.251462 O\n0.302950 0.893016 0.944504 O\n0.697051 0.106984 0.055496 O\n",
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{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
"updated_at": "2022-09-04T14:38:45.807262Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Nd",
"P",
"Os",
"C"
],
"chemical_system": "C-Nd-Os-P",
"density": 12.020050047548892,
"density_atomic": 0.06375564523643627,
"volume": 156.8488557039183,
"volume_molar": 9.445658870939251,
"formula_full": "Nd2 P2 Os4 C2",
"formula_reduced": "NdPOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.7127114,
"spacegroup": 63
}
]
}