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{
"id": "jvasp-24279",
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"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
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{
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"structure_string": "Li3 Fe7 O12\n1.0\n4.908449 0.037548 0.460280\n-2.606419 4.159431 0.460280\n-0.039777 -0.072519 9.558598\nLi Fe O\n3 7 12\ndirect\n0.676731 0.838797 0.243574 Li\n0.161202 0.323269 0.756426 Li\n0.078630 0.921370 0.000000 Li\n0.922943 0.077058 0.500000 Fe\n0.002357 0.516504 0.236228 Fe\n0.746534 0.253467 -0.000000 Fe\n0.483496 0.997643 0.763772 Fe\n0.582096 0.417904 0.500000 Fe\n0.425976 0.574024 -0.000000 Fe\n0.244348 0.755651 0.500000 Fe\n0.036057 0.224866 0.113945 O\n0.394821 0.864342 0.112120 O\n0.533345 0.715404 0.608156 O\n0.220281 0.050295 0.615262 O\n0.775133 0.963943 0.886055 O\n0.873071 0.362799 0.608020 O\n0.706513 0.534791 0.115828 O\n0.949705 0.779719 0.384739 O\n0.637202 0.126929 0.391980 O\n0.284595 0.466654 0.391844 O\n0.465208 0.293487 0.884172 O\n0.135657 0.605179 0.887880 O\n",
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{
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"created_at": "2022-09-04T14:38:06.439965Z",
"updated_at": "2022-09-04T14:38:06.439996Z",
"structure_string": "Sr6 Yb2 Rh2 O12\n1.0\n6.772907 0.025505 -0.234436\n-0.243570 6.768574 -0.234436\n0.024512 0.025505 6.776919\nYb Sr Rh O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750001 0.749999 Yb\n0.750000 0.384174 0.115826 Sr\n0.115826 0.750000 0.384173 Sr\n0.384174 0.115827 0.750000 Sr\n0.884174 0.250001 0.615826 Sr\n0.250000 0.615827 0.884173 Sr\n0.615827 0.884174 0.249999 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.499999 Rh\n0.084188 0.286305 0.951489 O\n0.786305 0.584189 0.451489 O\n0.548511 0.213696 0.415812 O\n0.415812 0.548511 0.213695 O\n0.213696 0.415812 0.548510 O\n0.713696 0.048512 0.915812 O\n0.915812 0.713696 0.048510 O\n0.048511 0.915812 0.713695 O\n0.451489 0.786305 0.584187 O\n0.584188 0.451490 0.786304 O\n0.951490 0.084189 0.286304 O\n0.286305 0.951489 0.084187 O\n",
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"formula_full": "Sr6 Yb2 Rh2 O12",
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{
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"created_at": "2022-09-04T14:38:06.451270Z",
"updated_at": "2022-09-04T14:38:06.451304Z",
"structure_string": "Li4 Ti2 Mn4 O12\n1.0\n5.089654 0.205443 0.000000\n-2.380117 4.503534 0.000000\n0.000000 0.000000 10.061222\nLi Ti Mn O\n4 2 4 12\ndirect\n0.095834 0.595834 0.750000 Li\n0.404164 0.904164 0.250000 Li\n0.595834 0.095835 0.750000 Li\n0.904164 0.404164 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500000 Ti\n0.164700 0.835298 0.500000 Mn\n0.335298 0.664700 0.000000 Mn\n0.664700 0.335299 0.000000 Mn\n0.835298 0.164700 0.500000 Mn\n0.553781 0.207699 0.387142 O\n0.829245 0.829246 0.409301 O\n0.292299 0.946217 0.887142 O\n0.670752 0.670752 0.909301 O\n0.329246 0.329246 0.090699 O\n0.053781 0.707699 0.112858 O\n0.446217 0.792299 0.612858 O\n0.207699 0.553782 0.387142 O\n0.946217 0.292299 0.887142 O\n0.792299 0.446217 0.612858 O\n0.170753 0.170753 0.590699 O\n0.707699 0.053782 0.112858 O\n",
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"formula_full": "Li4 Ti2 Mn4 O12",
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{
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"created_at": "2022-09-04T14:38:27.238197Z",
"updated_at": "2022-09-04T14:38:27.238228Z",
"structure_string": "Sm3 Mg1 Ti4 O14\n1.0\n6.258830 -0.001205 3.446197\n2.035991 5.918420 3.446197\n-0.001690 -0.001205 7.144874\nSm Mg Ti O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000001 Sm\n0.500000 -0.000001 0.500000 Sm\n0.500000 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.677698 0.070556 0.677698 O\n0.080021 0.671917 0.080022 O\n0.080022 0.080021 0.671917 O\n0.677698 0.677697 0.070558 O\n0.671917 0.080021 0.080022 O\n0.070557 0.677697 0.677698 O\n0.322302 0.322301 0.929443 O\n0.919979 0.328081 0.919979 O\n0.919979 0.919977 0.328084 O\n0.385966 0.385966 0.385967 O\n0.328083 0.919977 0.919979 O\n0.929443 0.322301 0.322303 O\n0.322302 0.929442 0.322303 O\n0.614034 0.614033 0.614034 O\n",
"nsites": 22,
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"density_atomic": 0.08310268800486824,
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"formula_full": "Sm3 Mg1 Ti4 O14",
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{
"id": "jvasp-55661",
"created_at": "2022-09-04T14:38:06.618000Z",
"updated_at": "2022-09-04T14:38:06.618010Z",
"structure_string": "Al4 Cu2 Cl16\n1.0\n0.000000 6.361378 -0.127935\n7.344998 0.000000 0.000000\n0.000000 -0.967152 -12.074172\nAl Cu Cl\n4 2 16\ndirect\n0.810639 0.736044 0.812492 Al\n0.810639 0.763956 0.312492 Al\n0.189362 0.263956 0.187509 Al\n0.189362 0.236044 0.687509 Al\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.646569 -0.004976 0.362645 Cl\n0.353431 0.495024 0.137355 Cl\n0.353431 0.004976 0.637355 Cl\n0.646569 0.504976 0.862645 Cl\n0.169361 0.229446 0.361219 Cl\n0.830640 0.729446 0.138782 Cl\n0.830640 0.770554 0.638782 Cl\n0.309633 0.010294 0.113613 Cl\n0.690367 0.510294 0.386387 Cl\n0.129260 0.761068 0.896699 Cl\n0.309633 0.489706 0.613613 Cl\n0.690367 0.989706 0.886387 Cl\n0.870741 0.238932 0.103301 Cl\n0.129260 0.738932 0.396699 Cl\n0.169361 0.270554 0.861218 Cl\n0.870741 0.261068 0.603301 Cl\n",
"nsites": 22,
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"elements": [
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],
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"spacegroup": 14
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{
"id": "jvasp-59038",
"created_at": "2022-09-04T14:38:30.450535Z",
"updated_at": "2022-09-04T14:38:30.450559Z",
"structure_string": "Nb2 Te2 Cl18\n1.0\n6.313943 0.026095 -0.076156\n-0.146171 9.249209 0.020547\n-3.062022 -3.212645 10.285143\nNb Te Cl\n2 2 18\ndirect\n0.118796 0.255737 0.702407 Nb\n0.881203 0.744262 0.297593 Nb\n0.301380 0.322549 0.168134 Te\n0.698619 0.677450 0.831866 Te\n0.378717 0.143152 0.607309 Cl\n0.621283 0.856847 0.392691 Cl\n0.399747 0.302685 0.917481 Cl\n0.600253 0.697314 0.082518 Cl\n0.877962 0.392895 0.829556 Cl\n0.122037 0.607104 0.170443 Cl\n0.972759 0.035871 0.721214 Cl\n0.027241 0.964128 0.278786 Cl\n0.746564 0.490594 0.294587 Cl\n0.057481 0.804953 0.937795 Cl\n0.849862 0.245374 0.509575 Cl\n0.150137 0.754625 0.490425 Cl\n0.719046 0.639517 0.618748 Cl\n0.280954 0.360482 0.381252 Cl\n0.520285 0.902820 0.834617 Cl\n0.479714 0.097179 0.165382 Cl\n0.253436 0.509405 0.705412 Cl\n0.942518 0.195046 0.062204 Cl\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:38:27.796591Z",
"updated_at": "2022-09-04T14:38:27.796610Z",
"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
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{
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"created_at": "2022-09-04T14:38:10.642184Z",
"updated_at": "2022-09-04T14:38:10.642208Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n5.296429 3.708484 0.000000\n-5.296429 3.708484 0.000000\n0.000000 -0.000000 7.519291\nTb Sb O\n6 2 14\ndirect\n0.057131 0.514493 0.250000 Tb\n0.485506 0.942868 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.942868 0.485506 0.750000 Tb\n0.514493 0.057131 0.250000 Tb\n0.499999 0.499999 0.500000 Sb\n0.499999 0.499999 0.000000 Sb\n0.437104 0.178809 0.965317 O\n0.821190 0.562895 0.465317 O\n0.437104 0.178809 0.534683 O\n0.821190 0.562895 0.034683 O\n0.409690 0.409690 0.250000 O\n0.590309 0.590309 0.750000 O\n0.178809 0.437104 0.534683 O\n0.562895 0.821190 0.465317 O\n0.562895 0.821190 0.034683 O\n0.848216 0.114652 0.750000 O\n0.151783 0.885347 0.250000 O\n0.114652 0.848216 0.750000 O\n0.178809 0.437104 0.965317 O\n0.885347 0.151783 0.250000 O\n",
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"spacegroup": 63
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{
"id": "jvasp-44662",
"created_at": "2022-09-04T14:38:10.674527Z",
"updated_at": "2022-09-04T14:38:10.674551Z",
"structure_string": "Li4 Mn6 O12\n1.0\n4.894418 0.025044 -0.000000\n2.456448 4.269128 -0.000000\n0.000000 0.000000 9.992312\nLi Mn O\n4 6 12\ndirect\n0.500000 0.157971 0.750000 Li\n0.500001 0.342028 0.250000 Li\n0.500001 0.657972 0.750000 Li\n0.500001 0.842028 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.324937 0.337531 0.000000 Mn\n0.324937 0.837531 0.500000 Mn\n0.675064 0.162469 0.500000 Mn\n0.675065 0.662469 0.000000 Mn\n0.661408 0.335138 0.893079 O\n0.661408 0.003453 0.106921 O\n0.338593 0.664861 0.106921 O\n0.338593 0.496546 0.606921 O\n0.338593 0.164861 0.393080 O\n0.000000 0.168526 0.603493 O\n0.338593 -0.003454 0.893079 O\n0.000000 0.668526 0.896507 O\n0.000000 0.331474 0.103492 O\n0.661408 0.503453 0.393080 O\n0.000000 0.831474 0.396507 O\n0.661408 0.835138 0.606921 O\n",
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"elements": [
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{
"id": "jvasp-45872",
"created_at": "2022-09-04T14:38:05.569484Z",
"updated_at": "2022-09-04T14:38:05.569510Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.893180 4.838509 0.119996\n-2.893180 4.838509 -0.119996\n-0.208719 0.000000 9.204192\nLi Fe Si O\n4 2 4 12\ndirect\n0.606672 0.719794 0.881221 Li\n0.280206 0.393328 0.381221 Li\n0.719794 0.606672 0.618779 Li\n0.393328 0.280206 0.118779 Li\n0.249375 0.249375 0.750000 Fe\n0.750625 0.750625 0.250000 Fe\n0.137171 0.795294 0.633943 Si\n0.204706 0.862829 0.133943 Si\n0.795294 0.137171 0.866056 Si\n0.862829 0.204706 0.366056 Si\n0.759132 0.516975 0.414180 O\n0.483025 0.240868 0.914180 O\n0.000000 0.000000 0.000000 O\n0.122387 0.122387 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.367839 0.853269 0.707605 O\n0.516975 0.759132 0.085820 O\n0.240868 0.483025 0.585820 O\n0.146731 0.632161 0.207605 O\n0.853269 0.367839 0.792395 O\n0.877613 0.877613 0.750000 O\n0.632161 0.146731 0.292395 O\n",
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{
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"created_at": "2022-09-04T14:38:05.556590Z",
"updated_at": "2022-09-04T14:38:05.556619Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n2.507596 4.355804 0.040889\n-2.500777 4.339376 0.020445\n0.040008 0.069495 9.988542\nLi Mn Cr O\n4 1 5 12\ndirect\n0.148682 0.499325 0.746916 Li\n0.351992 0.499325 0.253085 Li\n0.648008 0.500674 0.746916 Li\n0.851317 0.500674 0.253085 Li\n0.000000 0.000000 0.000000 Mn\n0.160508 0.678984 0.500000 Cr\n0.663242 0.673517 0.000000 Cr\n0.336758 0.326483 0.000000 Cr\n0.839492 0.321015 0.500000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.997757 0.334140 0.895012 O\n0.319800 -0.000000 0.099812 O\n0.668102 0.334141 0.104988 O\n0.834587 0.655456 0.607654 O\n0.162190 -0.000001 0.604797 O\n0.002243 0.665859 0.104989 O\n0.509955 0.655456 0.392346 O\n0.165413 0.344543 0.392346 O\n0.331898 0.665858 0.895012 O\n0.680200 -0.000002 0.900188 O\n0.490045 0.344543 0.607654 O\n0.837810 -0.000001 0.395203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.082454861100309,
"density_atomic": 0.10115906732608829,
"volume": 217.47926885370106,
"volume_molar": 5.953139860994871,
"formula_full": "Li4 Mn1 Cr5 O12",
"formula_reduced": "Li4MnCr5O12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.362555738244514,
"spacegroup": 12
}
]
}