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{
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{
"id": "jvasp-44428",
"created_at": "2022-09-04T14:38:02.084944Z",
"updated_at": "2022-09-04T14:38:02.084969Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n5.823155 -0.000000 -0.000000\n2.911578 5.143058 -0.011102\n2.911578 1.703886 4.852621\nLi Ti V O\n2 2 2 8\ndirect\n0.127665 0.122335 0.122334 Li\n0.872334 0.877667 0.877666 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500001 0.500000 V\n0.500000 0.500001 0.500000 V\n0.263270 0.259248 0.259248 O\n0.262808 0.258467 0.715915 O\n0.262808 0.715916 0.258467 O\n0.718232 0.259248 0.259248 O\n0.281767 0.740753 0.740752 O\n0.737191 0.741534 0.284084 O\n0.737191 0.284084 0.741534 O\n0.736729 0.740753 0.740752 O\n",
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{
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.258250 0.055769 -0.211701\n-1.729121 4.304232 -0.091547\n0.194417 -0.015877 19.019004\nSn H C F\n2 24 12 4\ndirect\n0.920785 0.984456 0.476282 Sn\n0.383484 0.829000 0.960756 Sn\n0.519507 0.614505 0.082416 H\n0.078987 0.479804 0.061731 H\n0.079259 0.014568 0.099005 H\n0.508144 0.128267 0.125805 H\n0.365388 0.185292 0.673014 H\n0.282384 0.407925 0.565524 H\n0.868061 0.272812 0.595700 H\n0.711828 0.638442 0.637857 H\n0.755037 0.941966 0.699315 H\n0.777595 0.440297 0.749705 H\n0.172214 0.525680 0.713156 H\n0.317878 0.883429 0.611224 H\n0.364560 0.700861 0.212156 H\n0.936067 0.587588 0.184647 H\n0.223562 0.796734 0.337894 H\n0.794534 0.682959 0.311200 H\n0.783504 0.196979 0.354404 H\n-0.008004 0.935688 0.821414 H\n0.224092 0.331908 0.374917 H\n0.394896 0.022966 0.788482 H\n0.452333 0.553830 0.840930 H\n0.026961 0.423425 0.864726 H\n0.366245 0.223314 0.252157 H\n0.937670 0.109830 0.224714 H\n0.892068 0.805976 0.675724 C\n0.271241 0.926349 0.119425 C\n0.073181 0.200718 0.579530 C\n0.182459 0.019090 0.635252 C\n0.309169 0.687287 0.067266 C\n0.000468 0.632745 0.733855 C\n0.165093 0.830055 0.800774 C\n0.031486 0.884860 0.317481 C\n0.129408 0.020955 0.245348 C\n0.248051 0.630509 0.855838 C\n0.993913 0.124307 0.369582 C\n0.172948 0.789864 0.191510 C\n0.911767 0.930241 0.960302 F\n0.392889 0.882673 0.476744 F\n0.750091 0.515593 0.476317 F\n0.554993 0.297879 0.960952 F\n",
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"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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{
"id": "jvasp-47075",
"created_at": "2022-09-04T14:38:02.090580Z",
"updated_at": "2022-09-04T14:38:02.090600Z",
"structure_string": "Li1 V5 O7 F1\n1.0\n-0.000000 4.240071 4.240071\n4.240071 -0.000000 4.240071\n4.162602 4.162602 0.077470\nLi V O F\n1 5 7 1\ndirect\n0.241204 0.241204 0.276387 Li\n0.008021 0.008021 0.975938 V\n0.622411 0.622411 0.132769 V\n0.635239 0.122200 0.607319 V\n0.122200 0.635239 0.607319 V\n0.635239 0.635239 0.607319 V\n0.843707 0.380665 0.394961 O\n0.380665 0.380665 0.394961 O\n0.380665 0.843707 0.394961 O\n0.872538 0.872538 0.382386 O\n0.868136 0.394390 0.869338 O\n0.394390 0.868136 0.869338 O\n0.868136 0.868136 0.869338 O\n0.377446 0.377446 0.867661 F\n",
"nsites": 14,
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"elements": [
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"chemical_system": "F-Li-O-V",
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"density_atomic": 0.09441633362491547,
"volume": 148.27942859566355,
"volume_molar": 6.3782827915389655,
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"formula_anonymous": "ABC5D7",
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{
"id": "jvasp-52251",
"created_at": "2022-09-04T14:37:56.786990Z",
"updated_at": "2022-09-04T14:37:56.787008Z",
"structure_string": "Sr2 H4 Se4 O12\n1.0\n5.932424 -0.006559 -0.017507\n-2.053424 6.997195 0.111454\n-1.930955 -1.474874 7.295013\nSr H Se O\n2 4 4 12\ndirect\n0.331894 0.717259 0.551411 Sr\n0.668105 0.282742 0.448588 Sr\n0.066473 0.955269 0.303478 H\n0.247465 0.964713 0.056136 H\n0.752534 0.035288 0.943862 H\n0.933526 0.044732 0.696521 H\n0.076875 0.302323 0.138281 Se\n0.351167 0.237905 0.777002 Se\n0.648832 0.762096 0.222997 Se\n0.923124 0.697677 0.861718 Se\n0.971903 0.588885 0.678397 O\n0.548861 0.556782 0.305634 O\n0.776476 0.859080 0.783852 O\n0.430727 0.080710 0.647933 O\n0.569272 0.919291 0.352066 O\n0.237879 0.865593 0.950810 O\n0.451138 0.443218 0.694365 O\n0.028096 0.411116 0.321602 O\n0.016867 0.172973 0.664524 O\n0.983132 0.827028 0.335475 O\n0.223523 0.140920 0.216147 O\n0.762120 0.134409 0.049188 O\n",
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"formula_full": "Sr2 H4 Se4 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-42053",
"created_at": "2022-09-04T14:37:45.658735Z",
"updated_at": "2022-09-04T14:37:45.658755Z",
"structure_string": "Pr6 Ag2 Ge2 S14\n1.0\n0.000000 10.376437 0.000116\n5.856562 0.000000 0.000000\n0.000000 -5.188279 -8.986472\nPr Ag Ge S\n6 2 2 14\ndirect\n0.874032 0.742638 0.233213 Pr\n0.125967 0.242639 0.766786 Pr\n0.359177 0.742635 0.125968 Pr\n0.766793 0.742645 0.640829 Pr\n0.233207 0.242645 0.359170 Pr\n0.640823 0.242635 0.874031 Pr\n0.000004 0.702587 -0.000001 Ag\n-0.000004 0.202587 0.000001 Ag\n0.666665 0.325108 0.333336 Ge\n0.333335 0.825108 0.666664 Ge\n0.825468 0.227456 0.730839 S\n0.269172 0.227457 0.094630 S\n0.094632 0.727447 0.825465 S\n0.905368 0.227447 0.174535 S\n0.479427 0.980950 0.585906 S\n0.106481 0.980950 0.520570 S\n0.333337 0.448183 0.666664 S\n0.520573 0.480951 0.414093 S\n0.414084 0.980944 0.893509 S\n0.585916 0.480944 0.106491 S\n0.174532 0.727455 0.269160 S\n0.666663 0.948183 0.333335 S\n0.893518 0.480950 0.479429 S\n0.730828 0.727457 0.905370 S\n",
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"spacegroup": 173
},
{
"id": "jvasp-48196",
"created_at": "2022-09-04T14:37:56.765070Z",
"updated_at": "2022-09-04T14:37:56.765082Z",
"structure_string": "Li4 Co4 Si2 O12\n1.0\n0.000000 4.850741 0.000000\n-4.181891 2.425371 0.000000\n0.000000 0.000000 9.660243\nLi Co Si O\n4 4 2 12\ndirect\n0.143747 0.500000 0.750000 Li\n0.356253 0.500000 0.250000 Li\n0.643747 0.500000 0.750000 Li\n0.856253 0.500000 0.250000 Li\n0.664533 0.670934 0.000000 Co\n0.164533 0.670934 0.500000 Co\n0.335467 0.329066 0.000000 Co\n0.835467 0.329066 0.500000 Co\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.187901 0.000000 0.598483 O\n0.312099 0.000000 0.098483 O\n0.182642 0.321075 0.397288 O\n0.996284 0.321075 0.897288 O\n0.496284 0.321075 0.602712 O\n0.503716 0.678925 0.397288 O\n0.003716 0.678925 0.102712 O\n0.817358 0.678925 0.602712 O\n0.317358 0.678925 0.897288 O\n0.687901 0.000000 0.901517 O\n0.682642 0.321075 0.102712 O\n0.812099 0.000000 0.401517 O\n",
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"elements": [
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"volume": 195.96063878833334,
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{
"id": "jvasp-97809",
"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
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"formula_full": "Zn6 B14 Cl2 O26",
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{
"id": "jvasp-109696",
"created_at": "2022-09-04T14:37:56.780968Z",
"updated_at": "2022-09-04T14:37:56.780993Z",
"structure_string": "Pr1 Mn2 Si1 Ge1\n1.0\n3.765863 -0.015646 -4.771050\n-0.465923 3.736962 -4.771050\n0.013874 0.015646 6.078195\nPr Mn Si Ge\n1 2 1 1\ndirect\n0.998475 0.998474 -0.000002 Pr\n0.753567 0.253567 0.499998 Mn\n0.253567 0.753567 0.499999 Mn\n0.370382 0.370381 -0.000001 Si\n0.624006 0.624005 -0.000001 Ge\n",
"nsites": 5,
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],
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"formula_full": "Pr1 Mn2 Si1 Ge1",
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},
{
"id": "jvasp-28559",
"created_at": "2022-09-04T14:37:56.734242Z",
"updated_at": "2022-09-04T14:37:56.734262Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.233939 -0.000000 0.000000\n-1.616970 2.800686 -0.000052\n0.000000 -0.000509 27.806723\nMo W Se S\n2 1 2 4\ndirect\n0.333384 0.666766 0.115371 Mo\n0.666633 0.333266 0.346698 Mo\n0.333299 0.666597 0.578873 W\n0.333300 0.666601 0.408077 Se\n0.333286 0.666572 0.285320 Se\n0.666708 0.333413 0.059564 S\n0.666619 0.333238 0.522709 S\n0.666734 0.333466 0.171253 S\n0.666643 0.333284 0.634976 S\n",
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],
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"density_atomic": 0.03573521955416591,
"volume": 251.85237735445241,
"volume_molar": 16.85211630187943,
"formula_full": "Mo2 W1 Se2 S4",
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},
{
"id": "jvasp-46764",
"created_at": "2022-09-04T14:38:01.885698Z",
"updated_at": "2022-09-04T14:38:01.885728Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n0.063540 -5.158264 -0.248357\n5.158166 -0.069312 -0.248358\n0.033647 -0.033685 6.617543\nLi Co Si O\n3 2 2 8\ndirect\n0.573884 0.093552 0.554541 Li\n0.906444 0.426109 0.445460 Li\n0.137381 0.862618 0.499997 Li\n0.812362 0.187637 -0.000001 Co\n0.198534 0.801467 -0.000002 Co\n0.333714 0.326595 0.251660 Si\n0.673407 0.666287 0.748336 Si\n0.190452 0.177540 0.047633 O\n0.651131 0.279755 0.245807 O\n0.230161 0.208682 0.454320 O\n0.720244 0.348867 0.754191 O\n0.242477 0.635231 0.244862 O\n0.791320 0.769838 0.545678 O\n0.364774 0.757528 0.755135 O\n0.822462 0.809548 0.952365 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.08516428325679909,
"volume": 176.1301736641161,
"volume_molar": 7.071204652590349,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
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},
{
"id": "jvasp-109098",
"created_at": "2022-09-04T14:37:50.613304Z",
"updated_at": "2022-09-04T14:37:50.613323Z",
"structure_string": "U2 Si2 Os4 C2\n1.0\n6.022476 -0.005150 0.000000\n-4.784291 3.657978 0.000000\n0.000000 0.000000 6.982984\nU Si Os C\n2 2 4 2\ndirect\n0.553680 0.446321 0.250000 U\n0.446322 0.553679 0.750000 U\n0.274659 0.725342 0.250000 Si\n0.725342 0.274659 0.750000 Si\n0.835923 0.164078 0.051638 Os\n0.164078 0.835923 0.948361 Os\n0.164078 0.835923 0.551638 Os\n0.835923 0.164078 0.448362 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "U2 Si2 Os4 C2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-14187",
"created_at": "2022-09-04T14:37:56.653093Z",
"updated_at": "2022-09-04T14:37:56.653115Z",
"structure_string": "Na2 Cu3 Ge4 O12\n1.0\n5.556672 0.074047 -0.022569\n0.180238 6.352757 0.050947\n1.644641 0.273770 7.504306\nNa Cu Ge O\n2 3 4 12\ndirect\n0.090517 0.247754 0.596662 Na\n0.909482 0.752247 0.403338 Na\n0.508619 0.162749 0.819909 Cu\n0.491381 0.837252 0.180092 Cu\n0.000000 0.000000 0.000000 Cu\n0.245583 0.397666 0.178502 Ge\n0.754416 0.602335 0.821499 Ge\n0.693099 0.221669 0.371255 Ge\n0.306901 0.778332 0.628746 Ge\n0.237612 0.992491 0.775099 O\n0.935553 0.408247 0.315314 O\n0.587755 0.637689 0.641214 O\n0.412245 0.362312 0.358786 O\n0.733982 0.827237 0.952964 O\n0.291562 0.882690 0.414859 O\n0.717350 0.345284 0.914101 O\n0.282650 0.654717 0.085900 O\n0.762388 0.007510 0.224902 O\n0.708438 0.117311 0.585142 O\n0.266017 0.172764 0.047037 O\n0.064447 0.591754 0.684687 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-Na-O",
"density": 4.5070218717859944,
"density_atomic": 0.0792552601466325,
"volume": 264.96664020971326,
"volume_molar": 7.598411447843662,
"formula_full": "Na2 Cu3 Ge4 O12",
"formula_reduced": "Na2Cu3(GeO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 1.707088816666667,
"spacegroup": 2
}
]
}