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{
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{
"id": "oqmd-825105",
"created_at": "2022-09-04T15:22:44.828387Z",
"updated_at": "2022-09-04T15:22:44.828411Z",
"structure_string": "Fe4 O11\n1.0\n-5.144541 -8.658986 0.787760\n-2.451530 4.259572 0.370207\n2.402465 0.041392 -4.192616\nFe O\n4 11\ndirect\n0.417518 0.156876 0.005383 Fe\n0.236517 0.496899 0.968338 Fe\n0.899457 0.153765 0.978804 Fe\n0.581341 0.843053 0.992395 Fe\n0.001997 0.627992 0.217890 O\n0.813344 0.994401 0.219048 O\n0.334986 0.980632 0.251451 O\n0.646805 0.290151 0.263399 O\n0.510921 0.690879 0.313034 O\n0.639497 0.974201 0.670008 O\n0.333231 0.665004 0.711111 O\n0.004512 0.321137 0.751810 O\n0.493630 0.356427 0.768960 O\n0.194053 0.062610 0.796533 O\n0.909845 0.792708 0.835098 O\n",
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{
"id": "oqmd-825092",
"created_at": "2022-09-04T15:22:44.833036Z",
"updated_at": "2022-09-04T15:22:44.833062Z",
"structure_string": "Mn4 O11\n1.0\n-4.939671 -8.164800 0.170854\n-2.555767 4.135325 0.208975\n1.964510 -0.078121 -4.122634\nMn O\n4 11\ndirect\n0.604813 0.887703 0.052472 Mn\n0.485995 0.080963 0.575252 Mn\n0.089453 0.824165 0.948254 Mn\n0.927130 0.181641 0.988535 Mn\n0.299431 0.876701 0.199323 O\n0.985622 0.626624 0.211267 O\n0.134175 0.249156 0.220937 O\n0.823291 0.992068 0.249364 O\n0.620655 0.257295 0.351537 O\n0.182542 0.984121 0.683345 O\n0.883418 0.758565 0.701881 O\n0.020122 0.365510 0.715606 O\n0.677793 0.025091 0.750202 O\n0.391918 0.791146 0.763010 O\n0.515692 0.436661 0.901244 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Mn-O",
"density": 3.9717678574128943,
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"volume": 165.45554010609436,
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"spacegroup": 1
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{
"id": "oqmd-825079",
"created_at": "2022-09-04T15:22:44.847773Z",
"updated_at": "2022-09-04T15:22:44.847807Z",
"structure_string": "Ge4 O11\n1.0\n-5.153495 -8.245966 0.236905\n-2.853757 4.315707 0.418583\n2.333755 -0.189408 -4.093437\nGe O\n4 11\ndirect\n0.072093 0.682282 0.633121 Ge\n0.905319 0.110324 0.880454 Ge\n0.570133 0.790398 0.956210 Ge\n0.446874 0.192616 0.975210 Ge\n0.010559 0.542464 0.179516 O\n0.824632 0.962239 0.183332 O\n0.617111 0.198931 0.226806 O\n0.552276 0.679874 0.299340 O\n0.904514 0.236537 0.540715 O\n0.354165 0.715494 0.643761 O\n0.202781 0.494970 0.656237 O\n0.660272 0.918139 0.669686 O\n0.919438 0.775011 0.697281 O\n0.486562 0.352643 0.707620 O\n0.249476 0.101997 0.962009 O\n",
"nsites": 15,
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"elements": [
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"O"
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"density": 4.385755983317856,
"density_atomic": 0.08491516688018876,
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"formula_full": "Ge4 O11",
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"spacegroup": 1
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{
"id": "oqmd-825179",
"created_at": "2022-09-04T15:22:44.847679Z",
"updated_at": "2022-09-04T15:22:44.847717Z",
"structure_string": "Ba4 C3 Se1\n1.0\n4.112087 -0.001493 -0.000698\n-0.097557 8.262469 -0.002850\n-0.227165 -3.502739 7.688672\nBa C Se\n4 3 1\ndirect\n0.076707 0.477534 0.178804 Ba\n0.980647 0.013026 0.211722 Ba\n0.032982 0.401602 0.656736 Ba\n0.295159 0.853785 0.675479 Ba\n0.473290 0.293621 0.345589 C\n0.602225 0.458615 0.421334 C\n0.758022 0.617399 0.495857 C\n0.504861 0.676812 0.975293 Se\n",
"nsites": 8,
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"elements": [
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"C",
"Se"
],
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"density": 4.223404062312929,
"density_atomic": 0.03062945046480492,
"volume": 261.18653382934446,
"volume_molar": 19.661275891710176,
"formula_full": "Ba4 C3 Se1",
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"formula_anonymous": "AB3C4",
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"spacegroup": 1
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{
"id": "oqmd-824791",
"created_at": "2022-09-04T15:22:44.849881Z",
"updated_at": "2022-09-04T15:22:44.849905Z",
"structure_string": "Zn4 H2 O8\n1.0\n2.098976 -5.316463 1.765863\n-2.840303 1.063803 -6.598006\n3.099120 5.299118 -0.810387\nH O Zn\n2 8 4\ndirect\n0.432970 0.321964 0.012101 H\n0.836715 0.489101 0.509812 H\n0.269512 0.229554 0.158904 O\n0.746452 0.036972 0.250212 O\n0.218546 0.600864 0.252357 O\n0.963141 0.496594 0.263326 O\n0.501115 0.055544 0.621474 O\n0.061925 0.580669 0.729745 O\n0.549937 0.418109 0.936256 O\n0.995536 0.958509 0.968668 O\n0.389269 0.931900 0.258858 Zn\n0.237011 0.165988 0.524067 Zn\n0.526862 0.859677 0.857232 Zn\n0.021022 0.354564 0.907007 Zn\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn"
],
"chemical_system": "H-O-Zn",
"density": 4.061445861144632,
"density_atomic": 0.08743085265116406,
"volume": 160.12654086604752,
"volume_molar": 6.887889775051646,
"formula_full": "Zn4 H2 O8",
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"spacegroup": 1
},
{
"id": "oqmd-825116",
"created_at": "2022-09-04T15:22:44.855160Z",
"updated_at": "2022-09-04T15:22:44.855197Z",
"structure_string": "Ti4 O11\n1.0\n-6.836875 -10.688323 -1.353615\n-2.075727 4.486720 0.472077\n1.763610 -0.105198 -3.235882\nO Ti\n11 4\ndirect\n0.543327 0.497041 0.104418 O\n0.790065 0.969964 0.217898 O\n0.317789 0.977038 0.387345 O\n0.619707 0.485614 0.426039 O\n0.094094 0.303403 0.494153 O\n0.212381 0.434751 0.537555 O\n0.870997 0.646509 0.570048 O\n0.674463 0.153720 0.746465 O\n0.164936 0.025221 0.860757 O\n0.465579 0.837854 0.963137 O\n0.974851 0.416200 0.996021 O\n0.648716 0.045476 0.193856 Ti\n0.461494 0.039889 0.556252 Ti\n0.017109 0.607971 0.599351 Ti\n0.821131 0.921923 0.713513 Ti\n",
"nsites": 15,
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"elements": [
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"chemical_system": "O-Ti",
"density": 3.5428501579900904,
"density_atomic": 0.08709299405479462,
"volume": 172.22969726546248,
"volume_molar": 6.914609866565347,
"formula_full": "Ti4 O11",
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"formula_anonymous": "A4B11",
"formation_energy": -2.31386414932076,
"spacegroup": 1
},
{
"id": "oqmd-825053",
"created_at": "2022-09-04T15:22:44.888723Z",
"updated_at": "2022-09-04T15:22:44.888739Z",
"structure_string": "Zr4 O12\n1.0\n-2.988492 -5.524628 0.144381\n-3.384481 5.736926 0.093228\n4.592756 -0.115747 -6.034422\nO Zr\n12 4\ndirect\n0.232611 0.181143 0.105712 O\n0.021217 0.683345 0.164917 O\n0.561327 0.921367 0.180743 O\n0.281955 0.998778 0.357178 O\n0.126744 0.458605 0.397928 O\n0.787452 0.821639 0.439787 O\n0.491876 0.997073 0.504531 O\n0.870297 0.525114 0.611205 O\n0.431262 0.416473 0.723208 O\n0.415170 0.038754 0.843421 O\n0.657531 0.682406 0.859337 O\n0.087691 0.400504 0.862271 O\n0.307040 0.531280 0.196763 Zr\n0.092305 0.767463 0.515156 Zr\n0.922053 0.224712 0.518883 Zr\n0.207014 0.847839 0.968968 Zr\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
"Zr"
],
"chemical_system": "O-Zr",
"density": 4.400465865639153,
"density_atomic": 0.07613792875450076,
"volume": 210.14493382910928,
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"formula_full": "Zr4 O12",
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{
"id": "oqmd-825057",
"created_at": "2022-09-04T15:22:44.894092Z",
"updated_at": "2022-09-04T15:22:44.894107Z",
"structure_string": "Co4 O12\n1.0\n-2.324730 -4.136121 0.057751\n-2.380811 4.169147 0.081317\n3.452904 -0.045194 -8.531801\nCo O\n4 12\ndirect\n0.333650 0.580222 0.256716 Co\n0.863399 0.199197 0.509177 Co\n0.196115 0.862365 0.513591 Co\n0.137043 0.832662 0.991820 Co\n0.771997 0.457741 0.056126 O\n0.440427 0.756983 0.108763 O\n0.181290 0.151592 0.156886 O\n0.417892 0.016070 0.369059 O\n0.772923 0.789711 0.377502 O\n0.067407 0.445174 0.378000 O\n0.254398 0.250374 0.616744 O\n0.960574 0.602689 0.618851 O\n0.610815 0.989032 0.624978 O\n0.137760 0.521005 0.861776 O\n0.834759 0.845861 0.871732 O\n0.515216 0.193304 0.938120 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-O",
"density": 4.312108277157876,
"density_atomic": 0.09713937810829028,
"volume": 164.7117812733299,
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"formula_full": "Co4 O12",
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},
{
"id": "oqmd-825194",
"created_at": "2022-09-04T15:22:45.012728Z",
"updated_at": "2022-09-04T15:22:45.012749Z",
"structure_string": "Mn4 H8 O11\n1.0\n-5.359417 -8.883883 -0.573157\n-2.379058 4.272190 0.244641\n1.686053 -0.212999 -4.352128\nH Mn O\n8 4 11\ndirect\n0.197141 0.544331 0.281870 H\n0.947081 0.726119 0.452742 H\n0.570810 0.221203 0.468344 H\n0.765068 0.075285 0.534388 H\n0.091228 0.410360 0.636402 H\n0.327668 0.476757 0.704076 H\n0.836175 0.612690 0.775567 H\n0.648819 0.439740 0.944329 H\n0.921265 0.223217 0.024466 Mn\n0.109659 0.921846 0.046958 Mn\n0.596711 0.851273 0.969817 Mn\n0.397350 0.113860 0.999079 Mn\n0.786413 0.984840 0.222156 O\n0.963833 0.651707 0.244362 O\n0.581928 0.197850 0.255207 O\n0.277971 0.958540 0.262023 O\n0.113373 0.320188 0.286657 O\n0.405388 0.706359 0.709463 O\n0.747499 0.140091 0.750577 O\n0.916479 0.832933 0.770093 O\n0.041935 0.475416 0.791666 O\n0.556139 0.398587 0.812585 O\n0.234501 0.140074 0.829661 O\n",
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"elements": [
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"density": 3.5010412952113503,
"density_atomic": 0.12008807140633926,
"volume": 191.5261002250209,
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"formula_full": "Mn4 H8 O11",
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"spacegroup": 1
},
{
"id": "oqmd-825098",
"created_at": "2022-09-04T15:22:45.103714Z",
"updated_at": "2022-09-04T15:22:45.103748Z",
"structure_string": "Pb4 O11\n1.0\n-5.209035 -10.212584 1.474112\n-2.665011 5.130552 0.039564\n2.356228 0.238253 -4.526778\nO Pb\n11 4\ndirect\n0.014293 0.681126 0.187252 O\n0.652704 0.224588 0.200141 O\n0.509472 0.678990 0.332855 O\n0.888564 0.072741 0.335544 O\n0.270400 0.829452 0.393350 O\n0.283219 0.659251 0.498588 O\n0.012840 0.398705 0.656487 O\n0.631784 0.987826 0.658217 O\n0.524791 0.393628 0.739317 O\n0.253512 0.195944 0.805815 O\n0.910668 0.854550 0.857174 O\n0.442383 0.192009 0.202747 Pb\n0.973974 0.814024 0.525704 Pb\n0.526062 0.735038 0.923009 Pb\n0.899395 0.203648 0.932755 Pb\n",
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"density": 7.431277695418405,
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"volume": 224.52379832212668,
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"formula_full": "Pb4 O11",
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{
"id": "oqmd-825021",
"created_at": "2022-09-04T15:22:44.863118Z",
"updated_at": "2022-09-04T15:22:44.863136Z",
"structure_string": "Os4 O12\n1.0\n-2.459773 -4.230170 0.015310\n-2.516867 4.264594 -0.021805\n3.360714 0.018542 -9.246102\nO Os\n12 4\ndirect\n0.497790 0.853045 0.115012 O\n0.945248 0.585870 0.119993 O\n0.238169 0.222494 0.149850 O\n0.758351 0.779893 0.367766 O\n0.430712 0.038179 0.377400 O\n0.094628 0.468318 0.390887 O\n0.953937 0.593378 0.610936 O\n0.595149 0.970056 0.616227 O\n0.294734 0.293415 0.644596 O\n0.041413 0.414231 0.853105 O\n0.756130 0.770310 0.900604 O\n0.397509 0.083862 0.901476 O\n0.298891 0.593809 0.225729 Os\n0.172017 0.890662 0.511834 Os\n0.891245 0.181103 0.512811 Os\n0.112101 0.773342 0.951766 Os\n",
"nsites": 16,
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"volume": 195.5210175862874,
"volume_molar": 7.359094309019114,
"formula_full": "Os4 O12",
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"spacegroup": 1
},
{
"id": "oqmd-825096",
"created_at": "2022-09-04T15:22:44.866828Z",
"updated_at": "2022-09-04T15:22:44.866853Z",
"structure_string": "Sn4 O11\n1.0\n-5.854307 -10.242757 0.517393\n-2.393365 4.869741 1.097096\n2.844041 -0.272205 -4.242539\nO Sn\n11 4\ndirect\n0.813056 0.995148 0.225522 O\n0.629025 0.450983 0.246629 O\n0.308312 0.058832 0.254935 O\n0.140890 0.477527 0.264798 O\n0.535557 0.807344 0.402421 O\n0.956416 0.236553 0.626555 O\n0.467266 0.329092 0.664141 O\n0.146662 0.969532 0.682262 O\n0.865867 0.607495 0.749194 O\n0.689236 0.056262 0.805570 O\n0.362881 0.689363 0.823610 O\n0.637494 0.055287 0.181087 Sn\n0.857709 0.986631 0.846715 Sn\n0.363571 0.104743 0.886863 Sn\n0.205645 0.456553 0.934174 Sn\n",
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"elements": [
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"density": 5.860228335040892,
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"volume": 184.41846029887895,
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"formula_full": "Sn4 O11",
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"spacegroup": 1
}
]
}