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{
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{
"id": "mp-1036845",
"created_at": "2022-09-04T14:45:13.350067Z",
"structure_string": "Mg30 Ni1 Bi1 O32\n1.0\n8.624797 0.000000 0.000000\n0.000000 8.624797 0.000000\n0.000000 0.000000 8.565815\nMg Ni Bi O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.238983 0.238983 0.000000 Mg\n0.761017 0.238983 0.000000 Mg\n0.238983 0.761017 0.000000 Mg\n0.761017 0.761017 0.000000 Mg\n0.248129 0.248129 0.500000 Mg\n0.751871 0.248129 0.500000 Mg\n0.248129 0.751871 0.500000 Mg\n0.751871 0.751871 0.500000 Mg\n0.246918 0.000000 0.248104 Mg\n0.753082 0.000000 0.248104 Mg\n0.241548 0.500000 0.256477 Mg\n0.758452 0.500000 0.256477 Mg\n0.246918 0.000000 0.751896 Mg\n0.753082 0.000000 0.751896 Mg\n0.241548 0.500000 0.743523 Mg\n0.758452 0.500000 0.743523 Mg\n0.000000 0.246918 0.248104 Mg\n0.500000 0.241548 0.256477 Mg\n0.000000 0.753082 0.248104 Mg\n0.500000 0.758452 0.256477 Mg\n0.000000 0.246918 0.751896 Mg\n0.500000 0.241548 0.743523 Mg\n0.000000 0.753082 0.751896 Mg\n0.500000 0.758452 0.743523 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.258016 O\n0.500000 0.000000 0.254818 O\n0.000000 0.500000 0.254818 O\n0.500000 0.500000 0.267121 O\n0.000000 0.000000 0.741984 O\n0.500000 0.000000 0.745182 O\n0.000000 0.500000 0.745182 O\n0.500000 0.500000 0.732879 O\n0.250636 0.250636 0.249437 O\n0.749364 0.250636 0.249437 O\n0.250636 0.749364 0.249437 O\n0.749364 0.749364 0.249437 O\n0.250636 0.250636 0.750563 O\n0.749364 0.250636 0.750563 O\n0.250636 0.749364 0.750563 O\n0.749364 0.749364 0.750563 O\n0.263667 0.000000 0.000000 O\n0.736333 0.000000 0.000000 O\n0.234827 0.500000 0.000000 O\n0.765173 0.500000 0.000000 O\n0.250780 0.000000 0.500000 O\n0.749220 0.000000 0.500000 O\n0.248445 0.500000 0.500000 O\n0.751555 0.500000 0.500000 O\n0.000000 0.263667 0.000000 O\n0.500000 0.234827 0.000000 O\n0.000000 0.736333 0.000000 O\n0.500000 0.765173 0.000000 O\n0.000000 0.250780 0.500000 O\n0.500000 0.248445 0.500000 O\n0.000000 0.749220 0.500000 O\n0.500000 0.751555 0.500000 O\n",
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"energy": -400.08000359,
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"updated_at": "2021-11-28T01:36:56.398000Z",
"spacegroup": 123
},
{
"id": "mp-1017192",
"created_at": "2022-09-04T14:45:13.354151Z",
"structure_string": "Rb2 Ba2 Mg12\n1.0\n5.495794 0.000000 0.000000\n0.000000 7.405931 0.000000\n0.000000 0.000000 12.642906\nRb Ba Mg\n2 2 12\ndirect\n0.000000 0.500000 0.342852 Rb\n0.000000 0.000000 0.842852 Rb\n0.500000 0.500000 0.161409 Ba\n0.500000 0.000000 0.661409 Ba\n0.000000 0.775087 0.082924 Mg\n0.000000 0.224913 0.082924 Mg\n0.000000 0.500000 0.831193 Mg\n0.500000 0.716603 0.917153 Mg\n0.500000 0.283397 0.917153 Mg\n0.500000 0.500000 0.664392 Mg\n0.000000 0.275087 0.582924 Mg\n0.000000 0.724913 0.582924 Mg\n0.000000 0.000000 0.331193 Mg\n0.500000 0.216603 0.417153 Mg\n0.500000 0.783397 0.417153 Mg\n0.500000 0.000000 0.164392 Mg\n",
"nsites": 16,
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"elements": [
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"Ba",
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],
"chemical_system": "Ba-Mg-Rb",
"density": 2.379066748389755,
"density_atomic": 0.031093024324331385,
"volume": 514.584873864439,
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"formula_full": "Rb2 Ba2 Mg12",
"formula_reduced": "RbBaMg6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:57.274000Z",
"spacegroup": 38
},
{
"id": "mp-1095733",
"created_at": "2022-09-04T14:45:13.362419Z",
"structure_string": "Ti1 Be2 Rh1\n1.0\n-7.868060 0.000000 -4.542627\n-7.754117 -1.246881 4.345272\n-4.619607 7.618852 -1.083859\nTi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.723150 0.000000 0.000000 Be\n0.276850 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
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"density_atomic": 0.007347814852122483,
"volume": 544.3795305817434,
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"formula_full": "Ti1 Be2 Rh1",
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"updated_at": "2021-11-28T01:36:57.156000Z",
"spacegroup": 139
},
{
"id": "mp-1290530",
"created_at": "2022-09-04T14:45:13.377422Z",
"structure_string": "Li3 Ti1 Mn4 O8\n1.0\n-3.541072 -4.271508 -2.672697\n-5.325023 1.613166 -2.629853\n5.308457 1.547049 -2.633628\nLi Ti Mn O\n3 1 4 8\ndirect\n0.000209 0.000074 0.500331 Li\n0.000096 0.500019 0.000374 Li\n0.500189 0.999846 0.999911 Li\n0.500159 0.499761 0.999630 Ti\n0.000165 0.999925 0.000353 Mn\n0.500121 0.999913 0.499946 Mn\n0.499569 0.499914 0.499508 Mn\n0.999665 0.500168 0.500162 Mn\n0.287741 0.247381 0.751225 O\n0.712296 0.752741 0.248615 O\n0.726314 0.774492 0.726291 O\n0.273250 0.225826 0.273577 O\n0.253122 0.717850 0.217439 O\n0.728933 0.269886 0.229802 O\n0.271056 0.730062 0.770213 O\n0.747116 0.282141 0.782622 O\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.188967684466072,
"density_atomic": 0.09692329941625781,
"volume": 165.07898612989413,
"volume_molar": 6.213305568701939,
"formula_full": "Li3 Ti1 Mn4 O8",
"formula_reduced": "Li3TiMn4O8",
"formula_anonymous": "AB3C4D8",
"energy": -127.43017095,
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"updated_at": "2021-11-28T01:36:57.791000Z",
"spacegroup": 2
},
{
"id": "mp-1044793",
"created_at": "2022-09-04T14:45:13.327011Z",
"structure_string": "Pr2 Zn2 Co4 O12\n1.0\n5.327707 0.000000 0.000000\n0.000000 5.373464 0.000000\n0.000000 0.000000 7.712561\nPr Zn Co O\n2 2 4 12\ndirect\n0.004422 0.712825 0.000000 Pr\n0.504422 0.287175 0.500000 Pr\n0.481417 0.207265 0.000000 Zn\n0.981417 0.792735 0.500000 Zn\n0.995592 0.245058 0.750109 Co\n0.995592 0.245058 0.249891 Co\n0.495592 0.754942 0.250109 Co\n0.495592 0.754942 0.749891 Co\n0.077514 0.187369 0.500000 O\n0.216157 0.996086 0.807002 O\n0.216157 0.996086 0.192998 O\n0.324520 0.465005 0.190262 O\n0.324520 0.465005 0.809738 O\n0.363355 0.724665 0.500000 O\n0.577514 0.812631 0.000000 O\n0.716157 0.003914 0.692998 O\n0.716157 0.003914 0.307002 O\n0.824520 0.534995 0.690262 O\n0.824520 0.534995 0.309738 O\n0.863355 0.275335 0.000000 O\n",
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"elements": [
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],
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"formula_full": "Pr2 Zn2 Co4 O12",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:57.734000Z",
"spacegroup": 31
},
{
"id": "mp-865404",
"created_at": "2022-09-04T14:45:13.337349Z",
"structure_string": "Tm6 Re2 B14\n1.0\n1.748813 -7.780869 0.000000\n1.748813 7.780869 0.000000\n0.000000 0.000000 9.273180\nTm Re B\n6 2 14\ndirect\n0.894294 0.105706 0.059579 Tm\n0.105706 0.894294 0.559579 Tm\n0.105706 0.894294 0.940421 Tm\n0.894294 0.105706 0.440421 Tm\n0.243266 0.756734 0.250000 Tm\n0.756734 0.243266 0.750000 Tm\n0.052230 0.947770 0.250000 Re\n0.947770 0.052230 0.750000 Re\n0.454208 0.545792 0.250000 B\n0.545792 0.454208 0.750000 B\n0.727482 0.272518 0.033637 B\n0.272518 0.727482 0.533637 B\n0.272518 0.727482 0.966363 B\n0.727482 0.272518 0.466363 B\n0.632523 0.367477 0.349819 B\n0.367477 0.632523 0.849819 B\n0.367477 0.632523 0.650181 B\n0.632523 0.367477 0.150181 B\n0.519861 0.480139 0.405470 B\n0.480139 0.519861 0.905470 B\n0.480139 0.519861 0.594530 B\n0.519861 0.480139 0.094530 B\n",
"nsites": 22,
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"elements": [
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],
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"density": 10.115753976279601,
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"volume": 252.3656036082344,
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"formula_full": "Tm6 Re2 B14",
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{
"id": "mp-1211787",
"created_at": "2022-09-04T14:45:13.340140Z",
"structure_string": "Pt4 Rh4 Br16 N20 Cl4\n1.0\n0.000000 -9.671870 0.000000\n-16.558941 0.000000 0.000000\n0.000000 0.000000 -7.702610\nPt Rh Br N Cl\n4 4 16 20 4\ndirect\n0.750000 0.747743 0.411473 Pt\n0.250000 0.252257 0.588527 Pt\n0.250000 0.752257 0.911473 Pt\n0.750000 0.247743 0.088527 Pt\n0.750000 0.856032 0.818019 Rh\n0.250000 0.143968 0.181981 Rh\n0.250000 0.643968 0.318019 Rh\n0.750000 0.356032 0.681981 Rh\n0.750000 0.985199 0.572463 Br\n0.250000 0.014801 0.427537 Br\n0.250000 0.514801 0.072463 Br\n0.750000 0.485199 0.927537 Br\n0.998777 0.723314 0.847150 Br\n0.001223 0.276686 0.152850 Br\n0.001223 0.776686 0.347150 Br\n0.498777 0.276686 0.152850 Br\n0.998777 0.223314 0.652850 Br\n0.501223 0.723314 0.847150 Br\n0.501223 0.223314 0.652850 Br\n0.498777 0.776686 0.347150 Br\n0.750000 0.652317 0.171189 Br\n0.250000 0.347683 0.828811 Br\n0.250000 0.847683 0.671189 Br\n0.750000 0.152317 0.328811 Br\n0.913133 0.818214 0.930404 N\n0.086867 0.181786 0.069596 N\n0.086867 0.681786 0.430404 N\n0.413133 0.181786 0.069596 N\n0.913133 0.318214 0.569596 N\n0.586867 0.818214 0.930404 N\n0.586867 0.318214 0.569596 N\n0.413133 0.681786 0.430404 N\n0.891659 0.937440 0.665727 N\n0.108341 0.062560 0.334273 N\n0.108341 0.562560 0.165727 N\n0.391659 0.062560 0.334273 N\n0.891659 0.437440 0.834273 N\n0.608341 0.937440 0.665727 N\n0.608341 0.437440 0.834273 N\n0.391659 0.562560 0.165727 N\n0.750000 0.782894 0.634740 N\n0.250000 0.217106 0.365260 N\n0.250000 0.717106 0.134740 N\n0.750000 0.282894 0.865260 N\n0.750000 0.457064 0.461272 Cl\n0.250000 0.542936 0.538729 Cl\n0.250000 0.042936 0.961271 Cl\n0.750000 0.957064 0.038728 Cl\n",
"nsites": 48,
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],
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"formula_full": "Pt4 Rh4 Br16 N20 Cl4",
"formula_reduced": "PtRhBr4N5Cl",
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"spacegroup": 62
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{
"id": "mp-1519458",
"created_at": "2022-09-04T14:45:13.360262Z",
"structure_string": "Ba1 Sr1 Pr1 Sb1 O6\n1.0\n0.000000 -4.328788 -4.328788\n4.328788 0.000000 -4.328788\n4.328788 -4.328788 0.000000\nBa Sr Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.731791 0.268209 0.268209 O\n0.268209 0.731791 0.731791 O\n0.731791 0.268209 0.731791 O\n0.268209 0.731791 0.268209 O\n0.731791 0.731791 0.268209 O\n0.268209 0.268209 0.731791 O\n",
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"formula_full": "Ba1 Sr1 Pr1 Sb1 O6",
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"spacegroup": 216
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{
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"structure_string": "Fe6 O6 F6\n1.0\n3.075154 0.000000 0.000000\n0.000000 4.802338 0.000000\n0.000000 1.130982 14.327913\nFe O F\n6 6 6\ndirect\n0.000000 0.941596 0.001132 Fe\n0.000000 0.992267 0.333378 Fe\n0.000000 0.026423 0.665316 Fe\n0.500000 0.470670 0.167142 Fe\n0.500000 0.509005 0.498767 Fe\n0.500000 0.565470 0.834186 Fe\n0.500000 0.800862 0.935550 O\n0.000000 0.720077 0.763996 O\n0.000000 0.669795 0.105059 O\n0.000000 0.700725 0.433471 O\n0.000000 0.314800 0.567113 O\n0.000000 0.280755 0.235127 O\n0.500000 0.795388 0.270902 F\n0.500000 0.829044 0.601022 F\n0.000000 0.309460 0.896275 F\n0.500000 0.189884 0.398558 F\n0.500000 0.212804 0.731715 F\n0.500000 0.170971 0.061291 F\n",
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{
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"structure_string": "Ca4 Fe6 O16\n1.0\n-0.900953 5.335894 -2.870191\n-4.786626 -0.118538 7.787924\n4.823798 -0.100839 4.834788\nCa Fe O\n4 6 16\ndirect\n0.722630 0.891979 0.551681 Ca\n0.720815 0.391863 0.051832 Ca\n0.277362 0.108331 0.448243 Ca\n0.279545 0.608259 0.948520 Ca\n0.995785 0.250041 0.750102 Fe\n0.262337 0.499921 0.499360 Fe\n0.263405 0.999850 0.000477 Fe\n0.998067 0.749952 0.250685 Fe\n0.736964 0.498760 0.500302 Fe\n0.737980 0.000453 0.999813 Fe\n0.398837 0.377749 0.398509 O\n0.404337 0.879370 0.898557 O\n0.625294 0.620619 0.599601 O\n0.623926 0.121676 0.101586 O\n0.888423 0.351874 0.454491 O\n0.890822 0.850758 0.953544 O\n0.089848 0.649234 0.546731 O\n0.082852 0.147849 0.044776 O\n0.315677 0.900493 0.306526 O\n0.314660 0.399205 0.807002 O\n0.892723 0.900406 0.310001 O\n0.893078 0.400663 0.810018 O\n0.109166 0.100468 0.693698 O\n0.108219 0.599534 0.192293 O\n0.683601 0.100311 0.689766 O\n0.683642 0.600383 0.191880 O\n",
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{
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"density": 4.514487369997082,
"density_atomic": 0.06264989094908123,
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"formula_full": "V4 Cu3 S8",
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{
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"created_at": "2022-09-04T14:45:13.435675Z",
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"volume": 80.03458961313865,
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]
}