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{
"id": "jvasp-112066",
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"updated_at": "2022-09-04T14:38:43.758109Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.989143 0.216549 0.407129\n1.312282 4.259507 0.465220\n-0.531755 0.394245 11.192493\nZn H C O\n1 10 7 4\ndirect\n0.298496 0.631766 0.815942 Zn\n0.564194 0.475964 0.434829 H\n0.593660 0.549135 0.202253 H\n0.062823 0.413892 0.203693 H\n0.080455 0.893739 0.320150 H\n0.612781 0.020058 0.318085 H\n0.608072 0.104154 0.085387 H\n0.081928 0.943875 0.092338 H\n0.622506 0.923531 0.541749 H\n0.083076 0.831953 0.552157 H\n0.031701 0.362623 0.435144 H\n0.755514 0.179772 0.663744 C\n0.828316 0.032367 0.546429 C\n0.813071 0.267926 0.433919 C\n0.836513 0.108711 0.319124 C\n0.834101 0.331668 0.204165 C\n0.848153 0.165547 0.090828 C\n0.871851 0.381432 0.978557 C\n0.167182 0.305814 0.921689 O\n0.913794 0.030099 0.759820 O\n0.513213 0.458499 0.663569 O\n0.605051 0.635099 0.947893 O\n",
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{
"id": "jvasp-54749",
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"structure_string": "Ba2 H8 O12\n1.0\n6.029566 -0.278567 0.124553\n-0.722046 5.989117 -0.026641\n-0.195366 -0.619690 6.553959\nBa H O\n2 8 12\ndirect\n0.145465 0.809812 0.259600 Ba\n0.876915 0.206802 0.816626 Ba\n0.905733 0.660367 0.709077 H\n0.638567 0.056873 0.227247 H\n0.637712 0.728185 0.991160 H\n0.540666 0.126272 0.519181 H\n0.374660 0.304991 0.089816 H\n0.669474 0.657596 0.434910 H\n0.074648 0.356381 0.387695 H\n0.345271 0.964552 0.786505 H\n0.545783 0.109079 0.105893 O\n0.871367 0.541731 0.545586 O\n0.568135 0.770055 0.418484 O\n0.243972 0.387879 0.084215 O\n0.440454 0.210169 0.611215 O\n0.939162 0.759982 0.875939 O\n0.731535 0.983323 0.407786 O\n0.068822 0.236199 0.188972 O\n0.264373 0.026287 0.667795 O\n0.094516 0.465928 0.526853 O\n0.764248 0.631453 -0.002053 O\n0.478718 0.900499 0.962709 O\n",
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{
"id": "jvasp-117147",
"created_at": "2022-09-04T14:38:43.371030Z",
"updated_at": "2022-09-04T14:38:43.371060Z",
"structure_string": "Bi3 Te4 Cl5 O10\n1.0\n7.895149 -0.012798 0.973941\n6.837923 3.946688 0.973941\n-0.127023 -0.033917 13.261207\nBi Te Cl O\n3 4 5 10\ndirect\n0.000000 0.000000 0.000000 Bi\n0.783165 0.783163 0.809241 Bi\n0.216836 0.216836 0.190759 Bi\n0.160352 0.160351 0.494643 Te\n0.839649 0.839648 0.505357 Te\n0.474345 0.474344 0.770027 Te\n0.525656 0.525655 0.229973 Te\n0.823274 0.823274 0.026658 Cl\n0.500001 0.499999 0.500000 Cl\n0.176727 0.176725 0.973342 Cl\n0.155596 0.155595 0.722816 Cl\n0.844405 0.844404 0.277184 Cl\n0.056885 0.056884 0.193513 O\n0.292924 0.292923 0.498485 O\n0.707077 0.707076 0.501515 O\n0.160488 0.160487 0.354395 O\n0.839514 0.839512 0.645605 O\n0.347784 0.347782 0.805900 O\n0.652217 0.652217 0.194100 O\n0.514648 0.514646 0.899656 O\n0.485353 0.485353 0.100344 O\n0.943117 0.943115 0.806487 O\n",
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"elements": [
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{
"id": "jvasp-116630",
"created_at": "2022-09-04T14:38:32.519930Z",
"updated_at": "2022-09-04T14:38:32.519956Z",
"structure_string": "Y4 Ti2 Sn2 O14\n1.0\n6.318426 0.004425 -3.630959\n-2.100982 5.937990 -3.665042\n0.007079 -0.004425 7.287408\nY Ti Sn O\n4 2 2 14\ndirect\n0.000000 0.500000 0.500001 Y\n0.500000 0.500000 0.000000 Y\n0.500000 -0.000000 -0.000000 Y\n0.500001 0.500000 0.500001 Y\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.091168 0.329195 0.171167 O\n0.681249 0.931248 0.750001 O\n0.658028 0.329195 0.738028 O\n0.658028 0.919999 0.328833 O\n0.904134 0.654132 0.250000 O\n0.908833 0.080000 0.238028 O\n0.341973 0.080001 0.671168 O\n0.318752 0.068752 0.250000 O\n0.341973 0.670805 0.261973 O\n0.091168 0.920000 0.761973 O\n0.376779 0.626778 0.750001 O\n0.623223 0.373222 0.250000 O\n0.908833 0.670805 0.828834 O\n0.095868 0.345868 0.750001 O\n",
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"formula_full": "Y4 Ti2 Sn2 O14",
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{
"id": "jvasp-112826",
"created_at": "2022-09-04T14:38:42.862799Z",
"updated_at": "2022-09-04T14:38:42.862827Z",
"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.863325 -0.030179 0.199254\n-2.422810 4.216969 0.199254\n0.410347 0.703965 9.930422\nLi Mn Fe O\n4 5 1 12\ndirect\n0.915389 0.245384 0.241145 Li\n0.754615 0.084609 0.758854 Li\n0.245384 0.915390 0.241145 Li\n0.084610 0.754615 0.758854 Li\n0.833233 0.166766 0.500000 Mn\n0.336752 0.663248 -0.000000 Mn\n0.663247 0.336752 -0.000000 Mn\n0.166767 0.833233 0.499999 Mn\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n-0.029864 0.627184 0.107151 O\n0.706907 0.706907 0.890695 O\n0.372816 0.029863 0.892848 O\n0.199089 0.536367 0.391559 O\n0.873443 0.873443 0.391294 O\n0.029864 0.372815 0.892848 O\n0.463633 0.800910 0.608440 O\n0.800910 0.463632 0.608440 O\n0.627184 -0.029864 0.107151 O\n0.293092 0.293092 0.109304 O\n0.536367 0.199089 0.391559 O\n0.126556 0.126556 0.608705 O\n",
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{
"id": "jvasp-49295",
"created_at": "2022-09-04T14:38:32.893983Z",
"updated_at": "2022-09-04T14:38:32.894010Z",
"structure_string": "Sr6 Er2 Rh2 O12\n1.0\n6.796958 -0.000588 -0.251755\n-0.261230 6.791936 -0.251755\n-0.000565 -0.000588 6.801618\nSr Er Rh O\n6 2 2 12\ndirect\n0.750000 0.380227 0.119774 Sr\n0.119773 0.750000 0.380228 Sr\n0.380228 0.119773 0.750001 Sr\n0.880228 0.250000 0.619774 Sr\n0.250001 0.619773 0.880228 Sr\n0.619773 0.880227 0.250001 Sr\n0.250000 0.250000 0.250000 Er\n0.750001 0.750000 0.750001 Er\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500000 0.500001 Rh\n0.091449 0.292316 0.957639 O\n0.792317 0.591448 0.457640 O\n0.542362 0.207684 0.408553 O\n0.408552 0.542361 0.207685 O\n0.207684 0.408552 0.542362 O\n0.707685 0.042361 0.908553 O\n0.908552 0.707684 0.042363 O\n0.042362 0.908552 0.707685 O\n0.457639 0.792316 0.591449 O\n0.591449 0.457638 0.792317 O\n0.957639 0.091448 0.292317 O\n0.292316 0.957639 0.091449 O\n",
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{
"id": "jvasp-112049",
"created_at": "2022-09-04T14:38:43.295719Z",
"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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{
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"created_at": "2022-09-04T14:38:35.715018Z",
"updated_at": "2022-09-04T14:38:35.715057Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n0.000000 6.433099 -0.000832\n11.198233 0.000000 0.000000\n0.000000 -2.070377 -6.258211\nAg Sn P\n6 2 14\ndirect\n0.927609 0.750000 0.674646 Ag\n0.072391 0.250000 0.325353 Ag\n0.309766 0.897690 0.683153 Ag\n0.690233 0.397690 0.316847 Ag\n0.690233 0.102310 0.316847 Ag\n0.309766 0.602310 0.683153 Ag\n0.308127 0.750000 0.040301 Sn\n0.691872 0.250000 0.959698 Sn\n0.196891 0.590222 0.284108 P\n0.803108 0.090223 0.715892 P\n0.803108 0.409777 0.715892 P\n0.196891 0.909777 0.284108 P\n0.721388 0.589968 0.804379 P\n0.278611 0.089968 0.195620 P\n0.166576 0.080246 0.840408 P\n0.721388 0.910031 0.804379 P\n0.833424 0.580246 0.159592 P\n0.730662 0.750000 0.276562 P\n0.166576 0.419753 0.840408 P\n0.833424 0.919753 0.159592 P\n0.278611 0.410031 0.195620 P\n0.269338 0.250000 0.723437 P\n",
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{
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"created_at": "2022-09-04T14:38:46.530665Z",
"updated_at": "2022-09-04T14:38:46.530702Z",
"structure_string": "Ho6 B14 Mo2\n1.0\n8.129703 0.008274 0.000000\n-7.392346 3.383098 0.000000\n0.000000 0.000000 9.429721\nHo B Mo\n6 14 2\ndirect\n0.255904 0.744096 0.250000 Ho\n0.744095 0.255903 0.750000 Ho\n0.606692 0.393306 0.060495 Ho\n0.393306 0.606693 0.939505 Ho\n0.393306 0.606693 0.560495 Ho\n0.606692 0.393306 0.439505 Ho\n0.955312 0.044686 0.750000 B\n0.044687 0.955314 0.250000 B\n0.865071 0.134926 0.352907 B\n0.134927 0.865073 0.647093 B\n0.134927 0.865073 0.852907 B\n0.865071 0.134926 0.147093 B\n0.772649 0.227349 0.466634 B\n0.772649 0.227349 0.033366 B\n0.227349 0.772650 0.966634 B\n0.980499 0.019499 0.408141 B\n0.019500 0.980500 0.591859 B\n0.019500 0.980500 0.908141 B\n0.980499 0.019499 0.091859 B\n0.227349 0.772650 0.533366 B\n0.446420 0.553579 0.250000 Mo\n0.553578 0.446420 0.750000 Mo\n",
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"elements": [
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],
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"spacegroup": 63
},
{
"id": "jvasp-40208",
"created_at": "2022-09-04T14:38:36.246256Z",
"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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"elements": [
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"volume": 494.93425744240534,
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{
"id": "jvasp-30674",
"created_at": "2022-09-04T14:38:31.295590Z",
"updated_at": "2022-09-04T14:38:31.295600Z",
"structure_string": "Zn2 Sn8 O12\n1.0\n3.121387 -0.000000 -0.000000\n-1.560693 6.197230 0.000000\n-0.000000 0.000000 16.757347\nZn Sn O\n2 8 12\ndirect\n0.660582 0.321162 0.750000 Zn\n0.339420 0.678838 0.250000 Zn\n0.872689 0.745378 0.041691 Sn\n0.411003 0.822001 0.665575 Sn\n0.127311 0.254621 0.958309 Sn\n0.588999 0.177999 0.334426 Sn\n0.872689 0.745378 0.458309 Sn\n0.127311 0.254621 0.541691 Sn\n0.588999 0.177999 0.165574 Sn\n0.411003 0.822001 0.834425 Sn\n0.839311 0.678621 0.604393 O\n0.160690 0.321380 0.395607 O\n0.160690 0.321380 0.104393 O\n0.839311 0.678621 0.895607 O\n0.044543 0.089086 0.658871 O\n0.500000 0.000000 0.500000 O\n0.955459 0.910914 0.158871 O\n0.044543 0.089086 0.841130 O\n0.500000 0.000000 0.000000 O\n0.252272 0.504544 0.750000 O\n0.955459 0.910914 0.341129 O\n0.747728 0.495455 0.250000 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:46.436419Z",
"updated_at": "2022-09-04T14:38:46.436454Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.859938 -0.000080 -0.405746\n-2.429851 4.232613 0.202710\n-0.804827 -0.000443 9.889351\nLi Mn Co O\n4 4 2 12\ndirect\n0.586222 0.327629 0.740402 Li\n0.741366 0.327533 0.259573 Li\n0.258636 0.672467 0.740427 Li\n0.413780 0.672372 0.259597 Li\n0.839061 0.678117 0.500004 Mn\n0.666695 0.333354 -0.000006 Mn\n0.333304 0.666646 0.000005 Mn\n0.160938 0.321882 0.499996 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.129351 0.657986 0.395064 O\n0.964125 0.660887 0.893220 O\n0.870649 0.342014 0.604937 O\n0.471355 0.342001 0.395056 O\n0.303210 0.339058 0.893255 O\n0.211167 0.000020 0.610414 O\n0.788833 -0.000020 0.389585 O\n0.625642 -0.000026 0.892820 O\n0.374359 0.000027 0.107178 O\n0.528645 0.657997 0.604944 O\n0.696790 0.660942 0.106743 O\n0.035875 0.339114 0.106777 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.580941898266966,
"density_atomic": 0.10888814347037491,
"volume": 202.04219944282104,
"volume_molar": 5.530575293203009,
"formula_full": "Li4 Mn4 Co2 O12",
"formula_reduced": "Li2Mn2CoO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.8693587620689653,
"spacegroup": 12
}
]
}