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{
"id": "mp-1247259",
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"structure_string": "Ca6 Rh2 N6\n1.0\n7.346419 0.018890 0.000000\n-3.656936 6.370530 0.000000\n0.000000 0.000000 4.972019\nCa Rh N\n6 2 6\ndirect\n0.906015 0.636084 0.250000 Ca\n0.736399 0.094219 0.250000 Ca\n0.359640 0.266499 0.250000 Ca\n0.093985 0.363916 0.750000 Ca\n0.263601 0.905781 0.750000 Ca\n0.640360 0.733501 0.750000 Ca\n0.665558 0.331817 0.750000 Rh\n0.334442 0.668183 0.250000 Rh\n0.900192 0.611657 0.750000 N\n0.717061 0.099567 0.750000 N\n0.383879 0.284251 0.750000 N\n0.099808 0.388343 0.250000 N\n0.282939 0.900433 0.250000 N\n0.616121 0.715749 0.250000 N\n",
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{
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"structure_string": "Ga4 Te6\n1.0\n2.087819 7.108827 0.000000\n-2.087819 7.108827 0.000000\n0.000000 2.030411 14.721344\nGa Te\n4 6\ndirect\n0.054144 0.054144 0.651101 Ga\n0.072970 0.072970 0.165162 Ga\n0.304787 0.304787 0.276181 Ga\n0.819342 0.819342 0.532136 Ga\n0.507358 0.507358 0.754374 Te\n0.002730 0.002730 0.484440 Te\n0.735369 0.735369 0.377368 Te\n0.499123 0.499123 0.263411 Te\n0.254005 0.254005 0.113492 Te\n0.250172 0.250172 0.632334 Te\n",
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{
"id": "mp-1111739",
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"structure_string": "Na2 Li1 Bi1 Br6\n1.0\n0.000000 5.538814 5.538814\n5.538814 0.000000 5.538814\n5.538814 5.538814 0.000000\nNa Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.743116 0.256884 0.256884 Br\n0.256884 0.256884 0.743116 Br\n0.256884 0.743116 0.743116 Br\n0.256884 0.743116 0.256884 Br\n0.743116 0.256884 0.743116 Br\n0.743116 0.743116 0.256884 Br\n",
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"formula_full": "Na2 Li1 Bi1 Br6",
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{
"id": "mp-1223267",
"created_at": "2022-09-04T14:40:40.209807Z",
"structure_string": "La2 Mg3 Ag9\n1.0\n2.811971 -5.145416 0.000000\n2.811971 5.145416 0.000000\n0.000000 0.000000 10.228640\nLa Mg Ag\n2 3 9\ndirect\n0.000000 0.500000 0.752194 La\n0.500000 0.000000 0.247806 La\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.055384 Ag\n0.500000 0.000000 0.555287 Ag\n0.500000 0.000000 0.944616 Ag\n0.000000 0.500000 0.444713 Ag\n0.193285 0.305837 0.251067 Ag\n0.694163 0.806715 0.748933 Ag\n0.305837 0.193285 0.748933 Ag\n0.806715 0.694163 0.251067 Ag\n0.500000 0.500000 0.000000 Ag\n",
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"spacegroup": 21
},
{
"id": "mp-1217999",
"created_at": "2022-09-04T14:40:39.962022Z",
"structure_string": "Ta2 Cr8 Si2\n1.0\n2.434155 -4.216080 0.000000\n2.434155 4.216080 0.000000\n0.000000 0.000000 7.640683\nTa Cr Si\n2 8 2\ndirect\n0.666667 0.333333 0.933759 Ta\n0.333333 0.666667 0.066241 Ta\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.828209 0.171791 0.261749 Cr\n0.828209 0.656417 0.261749 Cr\n0.343583 0.171791 0.261749 Cr\n0.171791 0.828209 0.738251 Cr\n0.171791 0.343583 0.738251 Cr\n0.656417 0.828209 0.738251 Cr\n0.333333 0.666667 0.431643 Si\n0.666667 0.333333 0.568357 Si\n",
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"density": 8.831092122471318,
"density_atomic": 0.07651771563950298,
"volume": 156.82642770643415,
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"formula_full": "Ta2 Cr8 Si2",
"formula_reduced": "TaCr4Si",
"formula_anonymous": "ABC4",
"energy": -111.53113157,
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"updated_at": "2021-11-28T01:35:04.665000Z",
"spacegroup": 164
},
{
"id": "mp-1211261",
"created_at": "2022-09-04T14:40:39.968880Z",
"structure_string": "La3 Cu4 As4 O2\n1.0\n4.126224 0.000000 0.000000\n0.000000 4.126224 0.000000\n-2.063112 -2.063112 14.014999\nLa Cu As O\n3 4 4 2\ndirect\n0.293291 0.293291 0.586582 La\n0.706709 0.706709 0.413418 La\n0.000000 0.000000 0.000000 La\n0.094548 0.594548 0.189096 Cu\n0.905452 0.405452 0.810904 Cu\n0.594548 0.094548 0.189096 Cu\n0.405452 0.905452 0.810904 Cu\n0.455069 0.455069 0.910138 As\n0.544931 0.544931 0.089862 As\n0.141733 0.141733 0.283466 As\n0.858267 0.858267 0.716534 As\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"elements": [
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],
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"density": 6.977050906473711,
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"volume": 238.6155118162121,
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"formula_full": "La3 Cu4 As4 O2",
"formula_reduced": "La3Cu4(As2O)2",
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{
"id": "mp-1220909",
"created_at": "2022-09-04T14:40:39.985217Z",
"structure_string": "Na1 Ta4 Bi5 O18\n1.0\n12.662424 2.751585 0.000000\n-12.662424 2.751585 0.000000\n0.000000 0.003430 5.550334\nNa Ta Bi O\n1 4 5 18\ndirect\n0.252242 0.252242 0.488712 Na\n0.335717 0.168972 0.955756 Ta\n0.168972 0.335717 0.955756 Ta\n0.667869 0.835606 0.462631 Ta\n0.835606 0.667869 0.462631 Ta\n0.764472 0.764472 0.012006 Bi\n0.521017 0.920004 0.011118 Bi\n0.920004 0.521017 0.011118 Bi\n0.477852 0.078601 0.510872 Bi\n0.078601 0.477852 0.510872 Bi\n0.861970 0.033392 0.144775 O\n0.033392 0.861970 0.144775 O\n0.132525 0.957159 0.650770 O\n0.957159 0.132525 0.650770 O\n0.741673 0.239427 0.241415 O\n0.239427 0.741673 0.241415 O\n0.258158 0.760205 0.741293 O\n0.760205 0.258158 0.741293 O\n0.401043 0.532431 0.224436 O\n0.532431 0.401043 0.224436 O\n0.604523 0.472136 0.731626 O\n0.472136 0.604523 0.731626 O\n0.173284 0.173284 0.932884 O\n0.814621 0.814621 0.416290 O\n0.474544 0.160702 0.946743 O\n0.160702 0.474544 0.946743 O\n0.522993 0.836863 0.444220 O\n0.836863 0.522993 0.444220 O\n",
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"formula_full": "Na1 Ta4 Bi5 O18",
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{
"id": "mp-23263",
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"structure_string": "La2 Br6\n1.0\n4.063530 -7.038240 0.000000\n4.063530 7.038240 0.000000\n0.000000 0.000000 4.512217\nLa Br\n2 6\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.610880 0.697828 0.750000 Br\n0.913053 0.610880 0.250000 Br\n0.389120 0.302172 0.250000 Br\n0.086947 0.389120 0.750000 Br\n0.302172 0.913053 0.750000 Br\n0.697828 0.086947 0.250000 Br\n",
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{
"id": "mp-1206759",
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"structure_string": "Li1 Zr1 S2\n1.0\n6.663759 -1.798278 0.000000\n6.663759 1.798278 0.000000\n6.178477 0.000000 3.076672\nLi Zr S\n1 1 2\ndirect\n0.169883 0.169883 0.169883 Li\n0.997171 0.997171 0.997171 Zr\n0.410568 0.410568 0.410568 S\n0.582379 0.582379 0.582379 S\n",
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{
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{
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"structure_string": "Si1 Sn3\n1.0\n4.649622 0.000000 0.000000\n0.000000 4.649622 0.000000\n0.000000 0.000000 4.649622\nSi Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
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{
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"structure_string": "Mg12 Ti4 Ni8\n1.0\n0.000000 5.813347 5.813347\n5.813347 0.000000 5.813347\n5.813347 5.813347 0.000000\nMg Ti Ni\n12 4 8\ndirect\n0.807388 0.807388 0.192612 Mg\n0.192612 0.192612 0.807388 Mg\n0.807388 0.192612 0.807388 Mg\n0.192612 0.807388 0.192612 Mg\n0.192612 0.807388 0.807388 Mg\n0.807388 0.192612 0.192612 Mg\n0.442612 0.442612 0.057388 Mg\n0.057388 0.057388 0.442612 Mg\n0.442612 0.057388 0.442612 Mg\n0.057388 0.442612 0.057388 Mg\n0.057388 0.442612 0.442612 Mg\n0.442612 0.057388 0.057388 Mg\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.741535 0.419488 0.419488 Ni\n0.419488 0.741535 0.419488 Ni\n0.419488 0.419488 0.741535 Ni\n0.419488 0.419488 0.419488 Ni\n0.508465 0.830512 0.830512 Ni\n0.830512 0.508465 0.830512 Ni\n0.830512 0.830512 0.508465 Ni\n0.830512 0.830512 0.830512 Ni\n",
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"total_magnetization": 0.0033948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.675000Z",
"spacegroup": 227
}
]
}