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{
"id": "mp-1206253",
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{
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"formula_full": "Zr12 Fe8 Sb12",
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"spacegroup": 6
},
{
"id": "mp-1206275",
"created_at": "2022-09-04T14:40:28.434163Z",
"structure_string": "Pr2 Ge3 Ir3\n1.0\n5.972396 0.000000 0.000000\n0.000000 5.972396 0.000000\n0.000000 0.000000 19.577520\nPr Ge Ir\n2 3 3\ndirect\n0.500000 0.500000 0.763793 Pr\n0.500000 0.500000 0.236207 Pr\n0.500000 0.500000 0.381355 Ge\n0.500000 0.500000 0.618645 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.117893 Ir\n0.500000 0.500000 0.882107 Ir\n0.500000 0.500000 0.500000 Ir\n",
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"density": 2.559542768949476,
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"volume": 698.3206233497049,
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"formula_full": "Pr2 Ge3 Ir3",
"formula_reduced": "Pr2(GeIr)3",
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"energy": -33.60082572,
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},
{
"id": "mp-1216665",
"created_at": "2022-09-04T14:40:26.661086Z",
"structure_string": "Tm6 Ga4 Ge6\n1.0\n-3.888453 3.888453 5.444596\n3.888453 -3.888453 5.444596\n3.888453 3.888453 -5.444596\nTm Ga Ge\n6 4 6\ndirect\n0.662812 0.162812 0.821339 Tm\n0.341473 0.841473 0.178661 Tm\n0.841473 0.662812 0.500000 Tm\n0.162812 0.341473 0.500000 Tm\n0.745300 0.745300 0.000000 Tm\n0.245300 0.245300 0.000000 Tm\n0.956199 0.456199 0.779316 Ga\n0.676883 0.176883 0.220684 Ga\n0.176883 0.956199 0.500000 Ga\n0.456199 0.676883 0.500000 Ga\n0.494289 0.494289 0.000000 Ge\n0.994289 0.994289 0.000000 Ge\n0.040471 0.540471 0.207898 Ge\n0.332574 0.832574 0.792102 Ge\n0.832574 0.040471 0.500000 Ge\n0.540471 0.332574 0.500000 Ge\n",
"nsites": 16,
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"elements": [
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"formula_full": "Tm6 Ga4 Ge6",
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"spacegroup": 108
},
{
"id": "mp-1180331",
"created_at": "2022-09-04T14:40:22.811694Z",
"structure_string": "Mn6 V4 Si6\n1.0\n3.533764 -6.120659 0.000000\n3.533764 6.120659 0.000000\n0.000000 0.000000 4.795800\nMn V Si\n6 4 6\ndirect\n0.739033 0.739033 0.250000 Mn\n0.260967 0.000000 0.250000 Mn\n0.000000 0.260967 0.250000 Mn\n0.260967 0.260967 0.750000 Mn\n0.739033 0.000000 0.750000 Mn\n0.000000 0.739033 0.750000 Mn\n0.666667 0.333333 0.500000 V\n0.333333 0.666667 0.500000 V\n0.333333 0.666667 0.000000 V\n0.666667 0.333333 0.000000 V\n0.380656 0.380656 0.250000 Si\n0.619344 0.000000 0.250000 Si\n0.000000 0.619344 0.250000 Si\n0.619344 0.619344 0.750000 Si\n0.380656 0.000000 0.750000 Si\n0.000000 0.380656 0.750000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.618262835575665,
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"volume": 207.4563752313536,
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"formula_full": "Mn6 V4 Si6",
"formula_reduced": "Mn3V2Si3",
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"spacegroup": 193
},
{
"id": "mp-1225978",
"created_at": "2022-09-04T14:42:53.647716Z",
"structure_string": "La2 In3 Sn3\n1.0\n4.794561 0.000000 0.000000\n0.000000 4.797351 0.000000\n0.000000 0.000000 9.587081\nLa In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.745671 La\n0.000000 0.000000 0.254329 La\n0.500000 0.500000 0.751081 In\n0.500000 0.500000 0.248919 In\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n",
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],
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"updated_at": "2021-11-28T01:36:04.534000Z",
"spacegroup": 47
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{
"id": "mp-9442",
"created_at": "2022-09-04T14:42:51.054631Z",
"structure_string": "Dy6 Fe4 Si6\n1.0\n2.038921 -5.274234 0.000000\n2.038921 5.274234 0.000000\n0.000000 0.000000 13.597249\nDy Fe Si\n6 4 6\ndirect\n0.580309 0.419691 0.611982 Dy\n0.419691 0.580309 0.388018 Dy\n0.419691 0.580309 0.111982 Dy\n0.580309 0.419691 0.888018 Dy\n0.135413 0.864587 0.250000 Dy\n0.864587 0.135413 0.750000 Dy\n0.284521 0.715479 0.919563 Fe\n0.715479 0.284521 0.080437 Fe\n0.715479 0.284521 0.419563 Fe\n0.284521 0.715479 0.580437 Fe\n0.873845 0.126155 0.539774 Si\n0.126155 0.873845 0.460226 Si\n0.126155 0.873845 0.039774 Si\n0.873845 0.126155 0.960226 Si\n0.823814 0.176186 0.250000 Si\n0.176186 0.823814 0.750000 Si\n",
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],
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"density": 7.761448454625271,
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"formula_full": "Dy6 Fe4 Si6",
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{
"id": "mp-570942",
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"structure_string": "La12 C12 Cl8\n1.0\n12.906242 0.000000 0.000000\n0.000000 6.991340 0.000000\n0.000000 1.984313 7.574234\nLa C Cl\n12 12 8\ndirect\n0.150199 0.136926 0.264340 La\n0.650199 0.363074 0.735660 La\n0.178756 0.868285 0.880997 La\n0.992269 0.624276 0.190393 La\n0.507731 0.124276 0.190393 La\n0.321244 0.368285 0.880997 La\n0.821244 0.131715 0.119003 La\n0.349801 0.636926 0.264340 La\n0.678756 0.631715 0.119003 La\n0.492269 0.875724 0.809607 La\n0.849801 0.863074 0.735660 La\n0.007731 0.375724 0.809607 La\n0.295836 0.023540 0.113907 C\n0.632039 0.025110 0.994786 C\n0.795836 0.476460 0.886093 C\n0.867961 0.525110 0.994786 C\n0.469962 0.528754 0.058731 C\n0.704164 0.976460 0.886093 C\n0.132039 0.474890 0.005214 C\n0.204164 0.523540 0.113907 C\n0.530038 0.471246 0.941269 C\n0.030038 0.028754 0.058731 C\n0.969962 0.971246 0.941269 C\n0.367961 0.974890 0.005214 C\n0.313837 0.768188 0.614310 Cl\n0.556980 0.737667 0.449855 Cl\n0.443020 0.262333 0.550145 Cl\n0.186163 0.268188 0.614310 Cl\n0.943020 0.237667 0.449855 Cl\n0.813837 0.731812 0.385690 Cl\n0.056980 0.762333 0.550145 Cl\n0.686163 0.231812 0.385690 Cl\n",
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"formula_full": "La12 C12 Cl8",
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{
"id": "mp-976401",
"created_at": "2022-09-04T14:44:07.822526Z",
"structure_string": "Ge12 Rh8 Se12\n1.0\n6.144163 -6.132301 0.000000\n6.144163 6.132301 0.000000\n0.023701 0.000000 8.680742\nGe Rh Se\n12 8 12\ndirect\n0.849096 0.666087 0.002052 Ge\n0.002052 0.849096 0.666087 Ge\n0.666087 0.002052 0.849096 Ge\n0.150904 0.333913 0.997948 Ge\n0.997948 0.150904 0.333913 Ge\n0.333913 0.997948 0.150904 Ge\n0.652066 0.166040 0.501788 Ge\n0.501788 0.652066 0.166040 Ge\n0.166040 0.501788 0.652066 Ge\n0.347934 0.833960 0.498212 Ge\n0.498212 0.347934 0.833960 Ge\n0.833960 0.498212 0.347934 Ge\n0.751917 0.751917 0.751917 Rh\n0.248083 0.248083 0.248083 Rh\n0.248870 0.252536 0.749408 Rh\n0.749408 0.248870 0.252536 Rh\n0.252536 0.749408 0.248870 Rh\n0.751130 0.747464 0.250592 Rh\n0.250592 0.751130 0.747464 Rh\n0.747464 0.250592 0.751130 Rh\n0.000439 0.857813 0.352525 Se\n0.352525 0.000439 0.857813 Se\n0.857813 0.352525 0.000439 Se\n0.642513 0.853347 0.503147 Se\n0.503147 0.642513 0.853347 Se\n0.853347 0.503147 0.642513 Se\n0.357487 0.146653 0.496853 Se\n0.496853 0.357487 0.146653 Se\n0.146653 0.496853 0.357487 Se\n0.647475 0.999561 0.142187 Se\n0.142187 0.647475 0.999561 Se\n0.999561 0.142187 0.647475 Se\n",
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{
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"structure_string": "Tb6 Fe4 Si6\n1.0\n2.044012 -5.319173 0.000000\n2.044012 5.319173 0.000000\n0.000000 0.000000 13.660193\nTb Fe Si\n6 4 6\ndirect\n0.636826 0.363174 0.250000 Tb\n0.363174 0.636826 0.750000 Tb\n0.921203 0.078797 0.112808 Tb\n0.078797 0.921203 0.887192 Tb\n0.078797 0.921203 0.612808 Tb\n0.921203 0.078797 0.387192 Tb\n0.784712 0.215288 0.580084 Fe\n0.215288 0.784712 0.419916 Fe\n0.215288 0.784712 0.080084 Fe\n0.784712 0.215288 0.919916 Fe\n0.325697 0.674303 0.250000 Si\n0.674303 0.325697 0.750000 Si\n0.626194 0.373806 0.039396 Si\n0.373806 0.626194 0.960604 Si\n0.373806 0.626194 0.539396 Si\n0.626194 0.373806 0.460604 Si\n",
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{
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"structure_string": "Nd2 P3 Rh3\n1.0\n2.902727 0.000000 0.000000\n0.000000 2.902727 0.000000\n0.000000 0.000000 19.781509\nNd P Rh\n2 3 3\ndirect\n0.500000 0.500000 0.753787 Nd\n0.500000 0.500000 0.246213 Nd\n0.500000 0.500000 0.387619 P\n0.500000 0.500000 0.612381 P\n0.500000 0.500000 0.000000 P\n0.500000 0.500000 0.107259 Rh\n0.500000 0.500000 0.892741 Rh\n0.500000 0.500000 0.500000 Rh\n",
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"density": 6.87548013974646,
"density_atomic": 0.04799745210008064,
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"formula_full": "Nd2 P3 Rh3",
"formula_reduced": "Nd2(PRh)3",
"formula_anonymous": "A2B3C3",
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"updated_at": "2021-11-28T01:35:59.666000Z",
"spacegroup": 123
},
{
"id": "mp-1220675",
"created_at": "2022-09-04T14:43:08.340005Z",
"structure_string": "Nb2 Al3 Ga3\n1.0\n3.835008 0.000000 0.000000\n0.000000 3.835008 0.000000\n0.000000 0.000000 8.690630\nNb Al Ga\n2 3 3\ndirect\n0.500000 0.000000 0.749911 Nb\n0.000000 0.500000 0.250089 Nb\n0.000000 0.500000 0.751369 Al\n0.500000 0.000000 0.248631 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Nb",
"density": 6.183082803691655,
"density_atomic": 0.06259017676815104,
"volume": 127.81558405936302,
"volume_molar": 9.621542981588705,
"formula_full": "Nb2 Al3 Ga3",
"formula_reduced": "Nb2(AlGa)3",
"formula_anonymous": "A2B3C3",
"energy": -43.39501842,
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"updated_at": "2021-11-28T01:36:05.086000Z",
"spacegroup": 115
}
]
}