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{
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"results": [
{
"id": "mp-762922",
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"structure_string": "Li8 V4 O8 F4\n1.0\n3.011269 7.352527 0.000000\n-3.011269 7.352527 0.000000\n0.000000 0.016194 5.207184\nLi V O F\n8 4 8 4\ndirect\n0.809082 0.325852 0.149044 Li\n0.569684 0.569684 0.700940 Li\n0.922471 0.922471 0.336196 Li\n0.325852 0.809082 0.149044 Li\n0.655593 0.200591 0.843517 Li\n0.077069 0.077069 0.662004 Li\n0.430579 0.430579 0.315147 Li\n0.200591 0.655593 0.843517 Li\n0.008728 0.497886 0.504569 V\n0.751866 0.751866 0.986232 V\n0.497886 0.008728 0.504569 V\n0.250673 0.250673 0.004194 V\n0.925886 0.427618 0.828811 O\n0.825437 0.825437 0.651942 O\n0.500655 0.500655 0.005586 O\n0.580171 0.063845 0.168825 O\n0.427618 0.925886 0.828811 O\n0.326985 0.326985 0.675678 O\n0.176974 0.176974 0.341585 O\n0.063845 0.580171 0.168825 O\n0.999322 0.999322 0.999375 F\n0.758468 0.244338 0.499577 F\n0.669454 0.669454 0.332368 F\n0.244338 0.758468 0.499577 F\n",
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{
"id": "mp-1073470",
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"structure_string": "Mg4 Si8\n1.0\n3.686689 0.000000 0.000000\n-0.175835 7.527835 0.000000\n-0.711135 -1.841392 8.152303\nMg Si\n4 8\ndirect\n0.556539 0.989342 0.903212 Mg\n0.506385 0.665422 0.525358 Mg\n0.009759 0.006804 0.481781 Mg\n0.082203 0.359880 0.973838 Mg\n0.032655 0.698594 0.796964 Si\n0.879108 0.350426 0.328875 Si\n0.555031 0.220789 0.698898 Si\n0.466051 0.850266 0.220915 Si\n0.970187 0.656396 0.265819 Si\n0.041506 0.389787 0.622840 Si\n0.342478 0.168806 0.208824 Si\n0.573847 0.643488 0.972677 Si\n",
"nsites": 12,
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],
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"density": 2.3625910984846565,
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"volume": 226.2491245470498,
"volume_molar": 11.354200623742544,
"formula_full": "Mg4 Si8",
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"energy": -47.61101737,
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"updated_at": "2021-11-28T01:36:47.824000Z",
"spacegroup": 1
},
{
"id": "mp-11454",
"created_at": "2022-09-04T14:45:10.074222Z",
"structure_string": "Hf2 Pd1\n1.0\n-1.648653 1.648653 5.396655\n1.648653 -1.648653 5.396655\n1.648653 1.648653 -5.396655\nHf Pd\n2 1\ndirect\n0.658170 0.658170 0.000000 Hf\n0.341830 0.341830 0.000000 Hf\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 58.67365743239561,
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"formula_full": "Hf2 Pd1",
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"updated_at": "2021-11-28T01:36:53.227000Z",
"spacegroup": 139
},
{
"id": "mp-1044344",
"created_at": "2022-09-04T14:45:10.077518Z",
"structure_string": "Zn4 Cr12 O28\n1.0\n5.388059 0.000000 0.000000\n0.000000 9.958656 0.000000\n0.000000 0.000000 10.337853\nZn Cr O\n4 12 28\ndirect\n0.363511 0.045354 0.250000 Zn\n0.863511 0.454646 0.750000 Zn\n0.636489 0.954646 0.750000 Zn\n0.136489 0.545354 0.250000 Zn\n0.707654 0.691002 0.976549 Cr\n0.207654 0.808998 0.023451 Cr\n0.292346 0.308998 0.476549 Cr\n0.792346 0.191002 0.523451 Cr\n0.702861 0.773021 0.250000 Cr\n0.202861 0.726979 0.750000 Cr\n0.297139 0.226979 0.750000 Cr\n0.797139 0.273021 0.250000 Cr\n0.207654 0.808998 0.476549 Cr\n0.707654 0.691002 0.523451 Cr\n0.792346 0.191002 0.976549 Cr\n0.292346 0.308998 0.023451 Cr\n0.051477 0.286536 0.881171 O\n0.551477 0.213464 0.118829 O\n0.948523 0.713464 0.381171 O\n0.448523 0.786536 0.618829 O\n0.948523 0.713464 0.118829 O\n0.448523 0.786536 0.881171 O\n0.051477 0.286536 0.618829 O\n0.551477 0.213464 0.381171 O\n0.529658 0.281916 0.883149 O\n0.029658 0.218084 0.116851 O\n0.470342 0.718084 0.383149 O\n0.970342 0.781916 0.616851 O\n0.470342 0.718084 0.116851 O\n0.970342 0.781916 0.883149 O\n0.529658 0.281916 0.616851 O\n0.029658 0.218084 0.383149 O\n0.815239 0.446802 0.250000 O\n0.315239 0.053198 0.750000 O\n0.184761 0.553198 0.750000 O\n0.684761 0.946802 0.250000 O\n0.775217 0.034646 0.588609 O\n0.275217 0.465354 0.411391 O\n0.224783 0.965354 0.088609 O\n0.724783 0.534646 0.911391 O\n0.224783 0.965354 0.411391 O\n0.724783 0.534646 0.588609 O\n0.775217 0.034646 0.911391 O\n0.275217 0.465354 0.088609 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 3.9921078920922084,
"density_atomic": 0.07932119539952585,
"volume": 554.7067184045869,
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"formula_full": "Zn4 Cr12 O28",
"formula_reduced": "ZnCr3O7",
"formula_anonymous": "AB3C7",
"energy": -337.12634068,
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"updated_at": "2021-11-28T01:36:53.419000Z",
"spacegroup": 62
},
{
"id": "mp-697136",
"created_at": "2022-09-04T14:45:10.083296Z",
"structure_string": "Be4 H8 O8\n1.0\n4.586870 0.000000 0.000000\n0.000000 4.685642 0.000000\n0.000000 0.000000 6.996718\nBe H O\n4 8 8\ndirect\n0.960346 0.206488 0.872992 Be\n0.539654 0.793512 0.372992 Be\n0.460346 0.293512 0.127008 Be\n0.039654 0.706488 0.627008 Be\n0.720214 0.592776 0.936184 H\n0.779786 0.407224 0.436184 H\n0.220214 0.907224 0.063816 H\n0.279786 0.092776 0.563816 H\n0.647782 0.930393 0.714184 H\n0.852218 0.069607 0.214184 H\n0.147782 0.569607 0.285816 H\n0.352218 0.430393 0.785816 H\n0.826121 0.610377 0.447059 O\n0.673879 0.389623 0.947059 O\n0.326121 0.889623 0.552941 O\n0.173879 0.110377 0.052941 O\n0.847111 0.917895 0.767199 O\n0.652889 0.082105 0.267199 O\n0.347111 0.582105 0.232801 O\n0.152889 0.417895 0.732801 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Be",
"H",
"O"
],
"chemical_system": "Be-H-O",
"density": 1.9005043007703295,
"density_atomic": 0.13299952501973633,
"volume": 150.3764768861552,
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"formula_full": "Be4 H8 O8",
"formula_reduced": "Be(HO)2",
"formula_anonymous": "AB2C2",
"energy": -121.67794352,
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"updated_at": "2021-11-28T01:36:51.127000Z",
"spacegroup": 19
},
{
"id": "mp-1179275",
"created_at": "2022-09-04T14:45:10.090276Z",
"structure_string": "Si16 O36\n1.0\n-3.756103 3.756103 15.037684\n3.756103 -3.756103 15.037684\n3.756103 3.756103 -15.037684\nSi O\n16 36\ndirect\n0.956461 0.043539 0.500000 Si\n0.543539 0.456461 0.500000 Si\n0.206461 0.793539 0.000000 Si\n0.793539 0.206461 0.000000 Si\n0.956461 0.456461 0.912921 Si\n0.543539 0.043539 0.087079 Si\n0.206461 0.206461 0.412921 Si\n0.793539 0.793539 0.587079 Si\n0.177072 0.471222 0.294150 Si\n0.177072 0.882922 0.705850 Si\n0.572928 0.367078 0.794150 Si\n0.572928 0.778778 0.205850 Si\n0.528778 0.822928 0.705850 Si\n0.117078 0.822928 0.294150 Si\n0.632922 0.427072 0.205850 Si\n0.221222 0.427072 0.794150 Si\n0.134555 0.285471 0.150916 O\n0.134555 0.983639 0.849084 O\n0.615445 0.266361 0.650916 O\n0.615445 0.964529 0.349084 O\n0.714529 0.865445 0.849084 O\n0.016361 0.865445 0.150916 O\n0.733639 0.384555 0.349084 O\n0.035471 0.384555 0.650916 O\n0.220761 0.634035 0.940721 O\n0.693314 0.280041 0.059279 O\n0.056686 0.969959 0.440721 O\n0.529239 0.615965 0.559279 O\n0.220761 0.280041 0.586727 O\n0.693314 0.634035 0.413273 O\n0.056686 0.615965 0.086727 O\n0.529239 0.969959 0.913273 O\n0.365965 0.779239 0.059279 O\n0.719959 0.306686 0.940721 O\n0.030041 0.943314 0.559279 O\n0.384035 0.470761 0.440721 O\n0.365965 0.306686 0.586727 O\n0.719959 0.779239 0.413273 O\n0.030041 0.470761 0.086727 O\n0.384035 0.943314 0.913273 O\n0.341356 0.841356 0.500000 O\n0.408644 0.408644 0.000000 O\n0.158644 0.658644 0.500000 O\n0.591356 0.591356 0.000000 O\n0.012461 0.253735 0.241274 O\n0.012461 0.771188 0.758726 O\n0.737539 0.478812 0.741274 O\n0.737539 0.996265 0.258726 O\n0.746265 0.987539 0.758726 O\n0.228812 0.987539 0.241274 O\n0.521188 0.262461 0.258726 O\n0.003735 0.262461 0.741274 O\n",
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"formula_full": "Si16 O36",
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{
"id": "mp-758104",
"created_at": "2022-09-04T14:45:10.078726Z",
"structure_string": "Mn11 Pd21\n1.0\n8.096599 0.000000 0.000000\n0.000000 8.096599 0.000000\n0.000000 0.000000 7.437554\nMn Pd\n11 21\ndirect\n0.500000 0.000000 0.500000 Mn\n0.242958 0.242958 0.000000 Mn\n0.250678 0.250678 0.500000 Mn\n0.757042 0.242958 0.000000 Mn\n0.749322 0.250678 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.242958 0.757042 0.000000 Mn\n0.250678 0.749322 0.500000 Mn\n0.757042 0.757042 0.000000 Mn\n0.749322 0.749322 0.500000 Mn\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.253201 0.000000 0.257031 Pd\n0.500000 0.000000 0.000000 Pd\n0.253201 0.000000 0.742969 Pd\n0.746799 0.000000 0.257031 Pd\n0.746799 0.000000 0.742969 Pd\n0.000000 0.253201 0.257031 Pd\n0.000000 0.253201 0.742969 Pd\n0.500000 0.250693 0.247940 Pd\n0.500000 0.250693 0.752060 Pd\n0.000000 0.500000 0.000000 Pd\n0.250693 0.500000 0.247940 Pd\n0.250693 0.500000 0.752060 Pd\n0.500000 0.500000 0.500000 Pd\n0.749307 0.500000 0.247940 Pd\n0.749307 0.500000 0.752060 Pd\n0.000000 0.746799 0.257031 Pd\n0.000000 0.746799 0.742969 Pd\n0.500000 0.749307 0.247940 Pd\n0.500000 0.749307 0.752060 Pd\n",
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{
"id": "mp-1022467",
"created_at": "2022-09-04T14:45:10.091259Z",
"structure_string": "Mg12 Zr2 Cd2\n1.0\n5.038220 0.000000 0.000000\n0.000000 6.293600 0.000000\n0.000000 0.000000 11.297937\nMg Zr Cd\n12 2 2\ndirect\n0.500000 0.248578 0.421552 Mg\n0.500000 0.751422 0.421552 Mg\n0.000000 0.756662 0.081962 Mg\n0.000000 0.243338 0.081962 Mg\n0.000000 0.000000 0.329159 Mg\n0.000000 0.500000 0.327074 Mg\n0.500000 0.748578 0.921552 Mg\n0.500000 0.251422 0.921552 Mg\n0.000000 0.256662 0.581962 Mg\n0.000000 0.743338 0.581962 Mg\n0.000000 0.500000 0.829159 Mg\n0.000000 0.000000 0.827074 Mg\n0.500000 0.000000 0.172299 Zr\n0.500000 0.500000 0.672299 Zr\n0.500000 0.500000 0.164438 Cd\n0.500000 0.000000 0.664438 Cd\n",
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"formula_full": "Mg12 Zr2 Cd2",
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{
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"structure_string": "Tb3 In3 Pd3\n1.0\n3.903126 -6.760413 0.000000\n3.903126 6.760413 0.000000\n0.000000 0.000000 3.793577\nTb In Pd\n3 3 3\ndirect\n0.590678 0.000000 0.500000 Tb\n0.409322 0.409322 0.500000 Tb\n0.000000 0.590678 0.500000 Tb\n0.739532 0.739532 0.000000 In\n0.260468 0.000000 0.000000 In\n0.000000 0.260468 0.000000 In\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
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{
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},
{
"id": "mp-731836",
"created_at": "2022-09-04T14:45:10.162746Z",
"structure_string": "Al1 Si4 O10\n1.0\n3.092498 7.001261 0.000000\n-3.092498 7.001261 0.000000\n0.000000 0.166375 5.042774\nAl Si O\n1 4 10\ndirect\n0.491866 0.508134 0.000000 Al\n0.702708 0.015253 0.759437 Si\n0.292679 0.013205 0.727162 Si\n0.986795 0.707321 0.272838 Si\n0.984747 0.297292 0.240563 Si\n0.488725 0.034120 0.662368 O\n0.965880 0.511275 0.337632 O\n0.920741 0.850708 0.546784 O\n0.109063 0.213904 0.947061 O\n0.612934 0.274900 0.780294 O\n0.413454 0.754385 0.832252 O\n0.786096 0.890937 0.052939 O\n0.149292 0.079259 0.453216 O\n0.245615 0.586546 0.167748 O\n0.725100 0.387066 0.219706 O\n",
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 2.276124778003374,
"density_atomic": 0.06869198445224502,
"volume": 218.36608913850884,
"volume_molar": 8.766875506685384,
"formula_full": "Al1 Si4 O10",
"formula_reduced": "Al(Si2O5)2",
"formula_anonymous": "AB4C10",
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},
{
"id": "mp-1201952",
"created_at": "2022-09-04T14:45:10.170297Z",
"structure_string": "Li4 Yb4 C8 N16\n1.0\n0.000000 0.000000 -6.055013\n0.000000 -6.942559 0.000000\n-10.125936 0.000000 0.000000\nLi Yb C N\n4 4 8 16\ndirect\n0.250000 0.608676 0.000000 Li\n0.750000 0.891324 0.500000 Li\n0.750000 0.391324 0.000000 Li\n0.250000 0.108676 0.500000 Li\n0.250000 0.137826 0.000000 Yb\n0.750000 0.362174 0.500000 Yb\n0.750000 0.862174 0.000000 Yb\n0.250000 0.637826 0.500000 Yb\n0.419015 0.387753 0.753678 C\n0.919015 0.112247 0.746322 C\n0.580985 0.112247 0.253678 C\n0.080985 0.387753 0.246322 C\n0.580985 0.612247 0.246322 C\n0.080985 0.887753 0.253678 C\n0.419015 0.887753 0.746322 C\n0.919015 0.612247 0.753678 C\n0.418610 0.389644 0.875476 N\n0.918610 0.110356 0.624524 N\n0.581390 0.110356 0.375476 N\n0.081390 0.389644 0.124524 N\n0.581390 0.610356 0.124524 N\n0.081390 0.889644 0.375476 N\n0.418610 0.889644 0.624524 N\n0.918610 0.610356 0.875476 N\n0.420617 0.386860 0.631593 N\n0.920617 0.113140 0.868407 N\n0.579383 0.113140 0.131593 N\n0.079383 0.386860 0.368407 N\n0.579383 0.613140 0.368407 N\n0.079383 0.886860 0.131593 N\n0.420617 0.886860 0.868407 N\n0.920617 0.613140 0.631593 N\n",
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"elements": [
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"C",
"N"
],
"chemical_system": "C-Li-N-Yb",
"density": 4.057526560431768,
"density_atomic": 0.0751761605013682,
"volume": 425.6668575062117,
"volume_molar": 8.010705414903967,
"formula_full": "Li4 Yb4 C8 N16",
"formula_reduced": "LiYb(CN2)2",
"formula_anonymous": "ABC2D4",
"energy": -242.06304246,
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"updated_at": "2021-11-28T01:36:52.218000Z",
"spacegroup": 60
}
]
}