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{
"id": "mp-542512",
"created_at": "2022-09-04T14:39:14.815354Z",
"structure_string": "Na2 Pr4 Ru2 O12\n1.0\n6.002272 0.000000 0.000000\n0.000000 5.583877 0.000000\n0.000000 5.465774 8.040430\nNa Pr Ru O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.071547 0.773080 0.746692 Pr\n0.571547 0.226920 0.753308 Pr\n0.928453 0.226920 0.253308 Pr\n0.428453 0.773080 0.246692 Pr\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.327184 0.842840 0.948935 O\n0.827184 0.157160 0.551065 O\n0.672816 0.157160 0.051065 O\n0.172816 0.842840 0.448935 O\n0.451733 0.613987 0.769103 O\n0.951733 0.386013 0.730897 O\n0.548267 0.386013 0.230897 O\n0.048267 0.613987 0.269103 O\n0.780964 0.731942 0.932748 O\n0.280964 0.268058 0.567252 O\n0.219036 0.268058 0.067252 O\n0.719036 0.731942 0.432748 O\n",
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{
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"structure_string": "Ba4 Cr4 O16\n1.0\n6.593881 0.000000 0.000000\n0.000000 7.198365 0.000000\n0.000000 0.000000 8.001788\nBa Cr O\n4 4 16\ndirect\n0.787988 0.412388 0.863157 Ba\n0.212012 0.912388 0.636843 Ba\n0.712012 0.587612 0.363157 Ba\n0.287988 0.087612 0.136843 Ba\n0.742156 0.916726 0.885093 Cr\n0.257844 0.416726 0.614907 Cr\n0.757844 0.083274 0.385093 Cr\n0.242156 0.583274 0.114907 Cr\n0.689822 0.774524 0.042306 O\n0.310178 0.274524 0.457694 O\n0.810178 0.225476 0.542306 O\n0.189822 0.725476 0.957694 O\n0.800612 0.790081 0.719037 O\n0.199388 0.290081 0.780963 O\n0.699388 0.209919 0.219037 O\n0.300612 0.709919 0.280963 O\n0.440298 0.446366 0.073581 O\n0.559702 0.946366 0.426419 O\n0.059702 0.553634 0.573581 O\n0.940298 0.053634 0.926419 O\n0.541120 0.054226 0.846700 O\n0.458880 0.554226 0.653300 O\n0.958880 0.945774 0.346700 O\n0.041120 0.445774 0.153300 O\n",
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"density": 4.430143132033165,
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"volume": 379.8061653465417,
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"formula_full": "Ba4 Cr4 O16",
"formula_reduced": "BaCrO4",
"formula_anonymous": "ABC4",
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"spacegroup": 19
},
{
"id": "mp-865282",
"created_at": "2022-09-04T14:39:14.830302Z",
"structure_string": "Tm2 Ag1 Ru1\n1.0\n0.000000 3.466704 3.466704\n3.466704 0.000000 3.466704\n3.466704 3.466704 0.000000\nTm Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"density": 10.89689035098076,
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"volume": 83.32595127047216,
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"formula_full": "Tm2 Ag1 Ru1",
"formula_reduced": "Tm2AgRu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1205485",
"created_at": "2022-09-04T14:39:14.833173Z",
"structure_string": "Sc2 Cr1 Re1 O6\n1.0\n-3.868874 -3.868874 0.000000\n-3.868874 0.000000 -3.868874\n0.000000 -3.868874 -3.868874\nSc Cr Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Re\n0.748176 0.748176 0.251824 O\n0.251824 0.251824 0.748176 O\n0.748176 0.251824 0.748176 O\n0.251824 0.748176 0.251824 O\n0.251824 0.748176 0.748176 O\n0.748176 0.251824 0.251824 O\n",
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"density_atomic": 0.08634083537709987,
"volume": 115.82005150082546,
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"formula_full": "Sc2 Cr1 Re1 O6",
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"energy": -86.3346507,
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"updated_at": "2021-11-28T01:34:34.111000Z",
"spacegroup": 225
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{
"id": "mp-997094",
"created_at": "2022-09-04T14:39:14.836352Z",
"structure_string": "Sr2 Au2 O4\n1.0\n4.982054 3.584837 0.000000\n-4.982054 3.584837 0.000000\n0.000000 0.001989 3.671598\nSr Au O\n2 2 4\ndirect\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.292856 0.707144 0.500000 O\n0.707144 0.292856 0.500000 O\n0.751919 0.751919 0.223279 O\n0.248081 0.248081 0.776721 O\n",
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"density": 8.01690927824189,
"density_atomic": 0.06099960500752875,
"volume": 131.14839020699588,
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"formula_full": "Sr2 Au2 O4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:41.468000Z",
"spacegroup": 12
},
{
"id": "mp-777865",
"created_at": "2022-09-04T14:39:14.814928Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n5.285331 0.000000 0.000000\n0.078831 9.101310 0.000000\n0.314194 0.071685 10.458767\nLi Mn B O\n7 8 8 24\ndirect\n0.165645 0.015124 0.324105 Li\n0.156266 0.980830 0.839860 Li\n0.339317 0.500289 0.590315 Li\n0.659992 0.516852 0.337415 Li\n0.660247 0.484745 0.830226 Li\n0.846461 0.004153 0.083907 Li\n0.841948 0.008534 0.586582 Li\n0.165094 0.336926 0.361453 Mn\n0.161354 0.648124 0.874399 Mn\n0.348373 0.814627 0.119847 Mn\n0.334457 0.162690 0.617323 Mn\n0.657164 0.849296 0.373350 Mn\n0.652358 0.163846 0.870358 Mn\n0.827221 0.345836 0.114916 Mn\n0.841204 0.668773 0.619118 Mn\n0.167270 0.669781 0.371496 B\n0.161420 0.322995 0.868694 B\n0.331067 0.163802 0.123697 B\n0.331397 0.828841 0.629306 B\n0.671397 0.173962 0.376762 B\n0.673188 0.823055 0.881776 B\n0.828314 0.684846 0.129877 B\n0.834664 0.330839 0.622531 B\n0.069756 0.689972 0.073981 O\n0.086403 0.334999 0.579892 O\n0.204645 0.030198 0.132326 O\n0.203993 0.290513 0.160806 O\n0.182161 0.952794 0.644861 O\n0.232380 0.691820 0.663402 O\n0.277508 0.798063 0.314538 O\n0.261149 0.184802 0.835524 O\n0.313119 0.548233 0.393714 O\n0.312698 0.443610 0.863514 O\n0.411685 0.156216 0.404726 O\n0.415932 0.820914 0.925923 O\n0.585606 0.166860 0.082216 O\n0.580478 0.840808 0.581683 O\n0.704828 0.558416 0.152241 O\n0.713318 0.822685 0.161156 O\n0.694547 0.458678 0.635611 O\n0.722090 0.195858 0.656323 O\n0.766048 0.309157 0.338804 O\n0.776881 0.693911 0.832747 O\n0.829780 0.052449 0.391495 O\n0.807861 0.950494 0.890680 O\n0.911894 0.674361 0.407803 O\n0.903844 0.337346 0.904690 O\n",
"nsites": 47,
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"elements": [
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],
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"density": 3.163836712391975,
"density_atomic": 0.09342030313964626,
"volume": 503.1026278061162,
"volume_molar": 6.4462868965411095,
"formula_full": "Li7 Mn8 B8 O24",
"formula_reduced": "Li7Mn8(BO3)8",
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"energy": -375.87678434,
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"spacegroup": 1
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{
"id": "mp-1045998",
"created_at": "2022-09-04T14:39:14.817711Z",
"structure_string": "Sr2 Al1 Tl1 Co2 O7\n1.0\n3.689565 0.000000 0.000000\n0.000000 3.689565 0.000000\n0.000000 0.000000 12.545711\nSr Al Tl Co O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.791724 Sr\n0.500000 0.500000 0.208276 Sr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.637712 Co\n0.000000 0.000000 0.362288 Co\n0.500000 0.000000 0.596673 O\n0.000000 0.500000 0.596673 O\n0.500000 0.000000 0.403327 O\n0.000000 0.500000 0.403327 O\n0.000000 0.000000 0.798205 O\n0.000000 0.000000 0.201795 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1246728",
"created_at": "2022-09-04T14:39:14.830397Z",
"structure_string": "Mg4 Pb4 N8\n1.0\n6.168441 0.000000 0.000000\n0.000000 7.098660 0.000000\n0.000000 0.000000 5.730665\nMg Pb N\n4 4 8\ndirect\n0.582932 0.874813 0.002046 Mg\n0.417068 0.125187 0.502046 Mg\n0.917068 0.374813 0.502046 Mg\n0.082932 0.625187 0.002046 Mg\n0.588353 0.375381 0.003337 Pb\n0.411647 0.624619 0.503337 Pb\n0.911647 0.875381 0.503337 Pb\n0.088353 0.124619 0.003337 Pb\n0.588528 0.367488 0.392682 N\n0.411472 0.632512 0.892682 N\n0.911472 0.867488 0.892682 N\n0.088528 0.132512 0.392682 N\n0.574929 0.882792 0.371935 N\n0.425071 0.117208 0.871935 N\n0.925071 0.382792 0.871935 N\n0.074929 0.617208 0.371935 N\n",
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"formula_full": "Mg4 Pb4 N8",
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{
"id": "mp-1111712",
"created_at": "2022-09-04T14:39:14.830758Z",
"structure_string": "Rb2 Y1 Au1 Br6\n1.0\n0.000000 5.661098 5.661098\n5.661098 0.000000 5.661098\n5.661098 5.661098 0.000000\nRb Y Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.752849 0.247151 0.247151 Br\n0.247151 0.247151 0.752849 Br\n0.247151 0.752849 0.752849 Br\n0.247151 0.752849 0.247151 Br\n0.752849 0.247151 0.752849 Br\n0.752849 0.752849 0.247151 Br\n",
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"volume": 362.8540834777594,
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"formula_full": "Rb2 Y1 Au1 Br6",
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"spacegroup": 225
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{
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{
"id": "mp-1098090",
"created_at": "2022-09-04T14:39:14.890430Z",
"structure_string": "Cs1 Rb1 Mg14 O15\n1.0\n4.239860 0.000000 0.000000\n0.000000 8.949217 0.000000\n0.000000 0.000000 9.598167\nCs Rb Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.883901 Cs\n0.000000 0.000000 0.055052 Rb\n0.000000 0.000000 0.513536 Mg\n0.000000 0.500000 0.473037 Mg\n0.500000 0.749968 0.991066 Mg\n0.500000 0.250032 0.991066 Mg\n0.500000 0.742136 0.499721 Mg\n0.500000 0.257864 0.499721 Mg\n0.500000 0.000000 0.738398 Mg\n0.500000 0.500000 0.702171 Mg\n0.500000 0.000000 0.304513 Mg\n0.500000 0.500000 0.232067 Mg\n0.000000 0.783006 0.747089 Mg\n0.000000 0.216994 0.747089 Mg\n0.000000 0.732717 0.233297 Mg\n0.000000 0.267283 0.233297 Mg\n0.000000 0.000000 0.720267 O\n0.000000 0.000000 0.312542 O\n0.000000 0.500000 0.270070 O\n0.500000 0.726660 0.748652 O\n0.500000 0.273340 0.748652 O\n0.500000 0.755956 0.266941 O\n0.500000 0.244044 0.266941 O\n0.500000 0.000000 0.937254 O\n0.500000 0.500000 0.026742 O\n0.500000 0.000000 0.519301 O\n0.500000 0.500000 0.500541 O\n0.000000 0.735660 0.010980 O\n0.000000 0.264340 0.010980 O\n0.000000 0.727203 0.532557 O\n0.000000 0.272797 0.532557 O\n",
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"volume": 364.18735071831344,
"volume_molar": 7.074798351732809,
"formula_full": "Cs1 Rb1 Mg14 O15",
"formula_reduced": "CsRbMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -174.75385063000002,
"energy_per_atom": -5.6372209880645165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.44885063,
"band_gap": 1.5640999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.122000Z",
"spacegroup": 25
},
{
"id": "mp-631566",
"created_at": "2022-09-04T14:39:14.907147Z",
"structure_string": "Ta1 Au1 Br1\n1.0\n0.000000 3.159221 3.159221\n3.159221 0.000000 3.159221\n3.159221 3.159221 0.000000\nTa Au Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Au\n0.750000 0.750000 0.750000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ta",
"Au",
"Br"
],
"chemical_system": "Au-Br-Ta",
"density": 12.055143065689377,
"density_atomic": 0.04757198095042752,
"volume": 63.0623308103599,
"volume_molar": 12.659007759789075,
"formula_full": "Ta1 Au1 Br1",
"formula_reduced": "TaAuBr",
"formula_anonymous": "ABC",
"energy": -13.949497140000002,
"energy_per_atom": -4.64983238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.41549714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0323716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.696000Z",
"spacegroup": 216
}
]
}