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{
"id": "mp-29066",
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"structure_string": "Al24 Fe16 Si24\n1.0\n8.357585 0.000000 0.000000\n0.000000 7.136225 0.000000\n0.000000 6.168558 14.366804\nAl Fe Si\n24 16 24\ndirect\n0.877848 0.925474 0.277058 Al\n0.377848 0.074526 0.222942 Al\n0.122152 0.074526 0.722942 Al\n0.622152 0.925474 0.777058 Al\n0.376755 0.624027 0.324763 Al\n0.876755 0.375973 0.175237 Al\n0.623245 0.375973 0.675237 Al\n0.123245 0.624027 0.824763 Al\n0.886449 0.102863 0.943941 Al\n0.386449 0.897137 0.556059 Al\n0.113551 0.897137 0.056059 Al\n0.613551 0.102863 0.443941 Al\n0.362835 0.100794 0.949772 Al\n0.862835 0.899206 0.550228 Al\n0.637165 0.899206 0.050228 Al\n0.137165 0.100794 0.449772 Al\n0.794937 0.489710 0.822201 Al\n0.294937 0.510290 0.677799 Al\n0.205063 0.510290 0.177799 Al\n0.705063 0.489710 0.322201 Al\n0.452852 0.492381 0.831209 Al\n0.952852 0.507619 0.668791 Al\n0.547148 0.507619 0.168791 Al\n0.047148 0.492381 0.331209 Al\n0.876585 0.704322 0.030188 Fe\n0.376585 0.295678 0.469812 Fe\n0.123415 0.295678 0.969812 Fe\n0.623415 0.704322 0.530188 Fe\n0.373469 0.702203 0.034643 Fe\n0.873469 0.297797 0.465357 Fe\n0.626531 0.297797 0.965357 Fe\n0.126531 0.702203 0.534643 Fe\n0.863136 0.174876 0.771139 Fe\n0.363136 0.825124 0.728861 Fe\n0.136864 0.825124 0.228861 Fe\n0.636864 0.174876 0.271139 Fe\n0.382849 0.171700 0.772861 Fe\n0.882849 0.828300 0.727139 Fe\n0.617151 0.828300 0.227139 Fe\n0.117151 0.171700 0.272861 Fe\n0.878857 0.639085 0.466411 Si\n0.378857 0.360915 0.033589 Si\n0.121143 0.360915 0.533589 Si\n0.621143 0.639085 0.966411 Si\n0.372386 0.611039 0.489219 Si\n0.872386 0.388961 0.010781 Si\n0.627614 0.388961 0.510781 Si\n0.127614 0.611039 0.989219 Si\n0.889020 0.831318 0.873232 Si\n0.389020 0.168682 0.626768 Si\n0.110980 0.168682 0.126768 Si\n0.610980 0.831318 0.373232 Si\n0.354369 0.830474 0.875782 Si\n0.854369 0.169526 0.624218 Si\n0.645631 0.169526 0.124218 Si\n0.145631 0.830474 0.375782 Si\n0.878215 0.183566 0.348449 Si\n0.378215 0.816434 0.151551 Si\n0.121785 0.816434 0.651551 Si\n0.621785 0.183566 0.848449 Si\n0.375251 0.262809 0.327604 Si\n0.875251 0.737191 0.172396 Si\n0.624749 0.737191 0.672396 Si\n0.124749 0.262809 0.827604 Si\n",
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"volume": 856.859278252876,
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"formula_full": "Al24 Fe16 Si24",
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"updated_at": "2021-11-28T01:38:05.506000Z",
"spacegroup": 14
},
{
"id": "mp-1210813",
"created_at": "2022-09-04T14:47:16.470041Z",
"structure_string": "Lu6 Fe4 Si6\n1.0\n2.015102 -5.136702 0.000000\n2.015102 5.136702 0.000000\n0.000000 0.000000 13.320838\nLu Fe Si\n6 4 6\ndirect\n0.638508 0.361492 0.250000 Lu\n0.361492 0.638508 0.750000 Lu\n0.922065 0.077935 0.113221 Lu\n0.077935 0.922065 0.886779 Lu\n0.077935 0.922065 0.613221 Lu\n0.922065 0.077935 0.386779 Lu\n0.785928 0.214072 0.581423 Fe\n0.214072 0.785928 0.418577 Fe\n0.214072 0.785928 0.081423 Fe\n0.785928 0.214072 0.918577 Fe\n0.329207 0.670793 0.250000 Si\n0.670793 0.329207 0.750000 Si\n0.621130 0.378870 0.038917 Si\n0.378870 0.621130 0.961083 Si\n0.378870 0.621130 0.538917 Si\n0.621130 0.378870 0.461083 Si\n",
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"elements": [
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"formula_full": "Lu6 Fe4 Si6",
"formula_reduced": "Lu3Fe2Si3",
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"updated_at": "2021-11-28T01:38:02.831000Z",
"spacegroup": 63
},
{
"id": "mp-1220587",
"created_at": "2022-09-04T14:42:29.338426Z",
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"density": 7.682587122827984,
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"volume": 124.67651501306126,
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"formula_full": "Nb3 V3 Ge2",
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"updated_at": "2021-11-28T01:35:50.469000Z",
"spacegroup": 155
},
{
"id": "mp-1216252",
"created_at": "2022-09-04T14:41:13.244058Z",
"structure_string": "Y2 In3 Pb3\n1.0\n4.802002 0.000000 0.000000\n0.000000 4.813112 0.000000\n0.000000 0.000000 9.513121\nY In Pb\n2 3 3\ndirect\n0.000000 0.000000 0.249307 Y\n0.000000 0.000000 0.750693 Y\n0.500000 0.500000 0.252573 In\n0.500000 0.500000 0.747427 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n",
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"elements": [
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"volume": 219.8727078533684,
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"formula_full": "Y2 In3 Pb3",
"formula_reduced": "Y2(InPb)3",
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"energy": -34.94739929,
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"updated_at": "2021-11-28T01:35:14.377000Z",
"spacegroup": 47
},
{
"id": "mp-1188368",
"created_at": "2022-09-04T14:41:10.670773Z",
"structure_string": "Lu6 Ge6 Ru4\n1.0\n2.116480 -5.315297 0.000000\n2.116480 5.315297 0.000000\n0.000000 0.000000 13.734134\nLu Ge Ru\n6 6 4\ndirect\n0.922802 0.077198 0.386400 Lu\n0.077198 0.922802 0.613600 Lu\n0.922802 0.077198 0.113600 Lu\n0.077198 0.922802 0.886400 Lu\n0.646458 0.353542 0.250000 Lu\n0.353542 0.646458 0.750000 Lu\n0.613647 0.386353 0.459249 Ge\n0.386353 0.613647 0.540751 Ge\n0.613647 0.386353 0.040751 Ge\n0.386353 0.613647 0.959249 Ge\n0.340450 0.659550 0.250000 Ge\n0.659550 0.340450 0.750000 Ge\n0.787512 0.212488 0.916255 Ru\n0.212488 0.787512 0.083745 Ru\n0.787512 0.212488 0.583745 Ru\n0.212488 0.787512 0.416255 Ru\n",
"nsites": 16,
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"elements": [
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],
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"density": 10.155936965736842,
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"volume": 309.010318241879,
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"formula_full": "Lu6 Ge6 Ru4",
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"updated_at": "2021-11-28T01:35:14.674000Z",
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{
"id": "mp-1105799",
"created_at": "2022-09-04T14:41:46.464401Z",
"structure_string": "Zr6 Fe4 Si6\n1.0\n1.931058 -5.046305 0.000000\n1.931058 5.046305 0.000000\n0.000000 0.000000 12.977245\nZr Fe Si\n6 4 6\ndirect\n0.923374 0.076626 0.386273 Zr\n0.076626 0.923374 0.613727 Zr\n0.923374 0.076626 0.113727 Zr\n0.076626 0.923374 0.886273 Zr\n0.636109 0.363891 0.250000 Zr\n0.363891 0.636109 0.750000 Zr\n0.780183 0.219817 0.919208 Fe\n0.219817 0.780183 0.080792 Fe\n0.780183 0.219817 0.580792 Fe\n0.219817 0.780183 0.419208 Fe\n0.613907 0.386093 0.458651 Si\n0.386093 0.613907 0.541349 Si\n0.613907 0.386093 0.041349 Si\n0.386093 0.613907 0.958651 Si\n0.333339 0.666661 0.250000 Si\n0.666661 0.333339 0.750000 Si\n",
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],
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"density": 6.166560215085494,
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"formula_full": "Zr6 Fe4 Si6",
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"updated_at": "2021-11-28T01:35:23.210000Z",
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{
"id": "mp-29653",
"created_at": "2022-09-04T14:41:48.847645Z",
"structure_string": "U3 Si2 C3\n1.0\n-1.840915 1.840915 9.486631\n1.840915 -1.840915 9.486631\n1.840915 1.840915 -9.486631\nU Si C\n3 2 3\ndirect\n0.683738 0.683738 0.000000 U\n0.316262 0.316262 0.000000 U\n0.500000 0.500000 0.000000 U\n0.096424 0.096424 0.000000 Si\n0.903576 0.903576 0.000000 Si\n0.250000 0.750000 0.500000 C\n0.750000 0.250000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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{
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{
"id": "mp-569434",
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"structure_string": "Yb4 Zn6 Ge6\n1.0\n2.155155 7.943638 0.000000\n-2.155155 7.943638 0.000000\n0.000000 6.940206 9.320145\nYb Zn Ge\n4 6 6\ndirect\n0.567586 0.567586 0.090055 Yb\n0.432414 0.432414 0.909945 Yb\n0.261142 0.261142 0.333473 Yb\n0.738858 0.738858 0.666527 Yb\n0.767936 0.767936 0.101603 Zn\n0.061941 0.061941 0.675301 Zn\n0.232064 0.232064 0.898397 Zn\n0.419777 0.419777 0.642200 Zn\n0.938059 0.938059 0.324699 Zn\n0.580223 0.580223 0.357800 Zn\n0.916321 0.916321 0.122660 Ge\n0.845688 0.845688 0.823266 Ge\n0.083679 0.083679 0.877340 Ge\n0.617285 0.617285 0.541057 Ge\n0.154312 0.154312 0.176734 Ge\n0.382715 0.382715 0.458943 Ge\n",
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{
"id": "mp-29994",
"created_at": "2022-09-04T14:41:51.655553Z",
"structure_string": "La24 C16 Br24\n1.0\n5.838830 -8.671537 0.000000\n5.838830 8.671537 0.000000\n0.000000 0.000000 17.306371\nLa C Br\n24 16 24\ndirect\n0.165146 0.834854 0.250000 La\n0.834854 0.165146 0.750000 La\n0.983970 0.449448 0.603683 La\n0.016030 0.550552 0.103683 La\n0.449448 0.983970 0.396317 La\n0.550552 0.016030 0.896317 La\n0.225008 0.252434 0.395227 La\n0.774992 0.747566 0.895227 La\n0.252434 0.225008 0.604773 La\n0.747566 0.774992 0.104773 La\n0.608757 0.322316 0.517109 La\n0.391243 0.677684 0.017109 La\n0.322316 0.608757 0.482891 La\n0.677684 0.391243 0.982891 La\n0.884435 0.141119 0.497402 La\n0.115565 0.858881 0.997402 La\n0.141119 0.884435 0.502598 La\n0.858881 0.115565 0.002598 La\n0.375257 0.624743 0.250000 La\n0.624743 0.375257 0.750000 La\n0.987647 0.479936 0.875649 La\n0.012353 0.520064 0.375649 La\n0.479936 0.987647 0.124351 La\n0.520064 0.012353 0.624351 La\n0.859583 0.663149 0.023836 C\n0.140417 0.336851 0.523836 C\n0.663149 0.859583 0.976164 C\n0.336851 0.140417 0.476164 C\n0.913400 0.599715 0.968250 C\n0.086600 0.400285 0.468250 C\n0.599715 0.913400 0.031750 C\n0.400285 0.086600 0.531750 C\n0.713019 0.273088 0.650255 C\n0.286981 0.726912 0.150255 C\n0.273088 0.713019 0.349745 C\n0.726912 0.286981 0.849745 C\n0.783913 0.226339 0.905136 C\n0.216087 0.773660 0.405136 C\n0.226340 0.783913 0.094864 C\n0.773660 0.216087 0.594864 C\n0.244525 0.731689 0.629289 Br\n0.755475 0.268311 0.129289 Br\n0.731689 0.244525 0.370711 Br\n0.268311 0.755475 0.870711 Br\n0.857387 0.616665 0.502892 Br\n0.142613 0.383335 0.002892 Br\n0.616665 0.857387 0.497108 Br\n0.383335 0.142613 0.997108 Br\n0.134563 0.369287 0.740754 Br\n0.865437 0.630713 0.240754 Br\n0.369287 0.134563 0.259246 Br\n0.630713 0.865437 0.759246 Br\n0.505744 0.494276 0.383928 Br\n0.494256 0.505724 0.883928 Br\n0.494276 0.505744 0.616072 Br\n0.505724 0.494256 0.116072 Br\n0.897638 0.632311 0.742358 Br\n0.102362 0.367689 0.242358 Br\n0.632311 0.897638 0.257642 Br\n0.367689 0.102362 0.757642 Br\n0.024686 0.013530 0.131030 Br\n0.975314 0.986470 0.631030 Br\n0.013530 0.024686 0.868970 Br\n0.986470 0.975314 0.368970 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"La",
"C",
"Br"
],
"chemical_system": "Br-C-La",
"density": 5.157951618433015,
"density_atomic": 0.03651926738309503,
"volume": 1752.4995594414897,
"volume_molar": 16.490310982491625,
"formula_full": "La24 C16 Br24",
"formula_reduced": "La3C2Br3",
"formula_anonymous": "A2B3C3",
"energy": -401.22355313,
"energy_per_atom": -6.26911801765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.40755313,
"band_gap": 0.0369000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4346676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.541000Z",
"spacegroup": 20
},
{
"id": "mp-28160",
"created_at": "2022-09-04T14:40:52.697401Z",
"structure_string": "Ca6 C6 Cl4\n1.0\n1.930258 -6.755938 0.000000\n1.930258 6.755938 0.000000\n0.000000 0.000000 11.566978\nCa C Cl\n6 6 4\ndirect\n0.656782 0.343218 0.560910 Ca\n0.343218 0.656782 0.439090 Ca\n0.343218 0.656782 0.060910 Ca\n0.656782 0.343218 0.939090 Ca\n0.121279 0.878721 0.250000 Ca\n0.878721 0.121279 0.750000 Ca\n0.267288 0.732712 0.635148 C\n0.732712 0.267288 0.364852 C\n0.732712 0.267288 0.135148 C\n0.267288 0.732712 0.864852 C\n0.742173 0.257827 0.250000 C\n0.257827 0.742173 0.750000 C\n0.528993 0.471007 0.750000 Cl\n0.471007 0.528993 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"C",
"Cl"
],
"chemical_system": "C-Ca-Cl",
"density": 2.5008242051849963,
"density_atomic": 0.05303579228204059,
"volume": 301.6830580169922,
"volume_molar": 11.354861501784837,
"formula_full": "Ca6 C6 Cl4",
"formula_reduced": "Ca3C3Cl2",
"formula_anonymous": "A2B3C3",
"energy": -93.52359267,
"energy_per_atom": -5.845224541875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.06759267,
"band_gap": 1.2768000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.503000Z",
"spacegroup": 63
}
]
}