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{
"id": "mp-11453",
"created_at": "2022-09-04T14:39:29.722630Z",
"structure_string": "Hf4 Pd12\n1.0\n2.835339 -4.910951 0.000000\n2.835339 4.910951 0.000000\n0.000000 0.000000 9.300042\nHf Pd\n4 12\ndirect\n0.666667 0.333333 0.750000 Hf\n0.333333 0.666667 0.250000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.168794 0.337588 0.750000 Pd\n0.831206 0.168794 0.250000 Pd\n0.337588 0.168794 0.250000 Pd\n0.662412 0.831206 0.750000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.831206 0.662412 0.250000 Pd\n0.168794 0.831206 0.750000 Pd\n",
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{
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"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.408419 -0.129849 -0.011749\n0.092863 4.936990 -6.136398\n-0.123401 -5.071140 -3.167855\nMg Mn O F\n1 6 4 8\ndirect\n0.989548 0.519690 0.017791 Mg\n0.501731 0.001962 0.502292 Mn\n0.531494 0.685469 0.145746 Mn\n0.511328 0.321115 0.862209 Mn\n0.917533 0.705304 0.610738 Mn\n0.073993 0.298626 0.416308 Mn\n0.995562 0.987277 0.001505 Mn\n0.848215 0.745911 0.953495 O\n0.635385 0.777933 0.442581 O\n0.653714 0.462895 0.138001 O\n0.367981 0.221622 0.561631 O\n0.878449 0.429067 0.694139 F\n0.817887 0.094651 0.321138 F\n0.702840 0.079635 0.804563 F\n0.316410 0.576588 0.884312 F\n0.334642 0.910540 0.174961 F\n0.123750 0.564547 0.333103 F\n0.134364 0.264716 0.047077 F\n0.192948 0.910783 0.671744 F\n",
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},
{
"id": "mp-780870",
"created_at": "2022-09-04T14:39:40.691887Z",
"structure_string": "Fe8 O14 F2\n1.0\n3.003772 -6.679962 0.000000\n3.003772 6.679962 0.000000\n0.000000 0.000000 6.433774\nFe O F\n8 14 2\ndirect\n0.490209 0.998674 0.000000 Fe\n0.001326 0.509791 0.000000 Fe\n0.747333 0.252667 0.500000 Fe\n0.258332 0.741668 0.500000 Fe\n0.006871 0.993129 0.000000 Fe\n0.499624 0.500376 0.000000 Fe\n0.250870 0.258691 0.500000 Fe\n0.741309 0.749130 0.500000 Fe\n0.151758 0.848242 0.000000 O\n0.656979 0.343021 0.000000 O\n0.503293 0.003301 0.692083 O\n0.996699 0.496707 0.692083 O\n0.503293 0.003301 0.307917 O\n0.247404 0.246911 0.806327 O\n0.753089 0.752596 0.806327 O\n0.996699 0.496707 0.307917 O\n0.342582 0.657418 0.000000 O\n0.592708 0.407292 0.500000 O\n0.402253 0.597747 0.500000 O\n0.906593 0.093407 0.500000 O\n0.247404 0.246911 0.193673 O\n0.753089 0.752596 0.193673 O\n0.849144 0.150856 0.000000 F\n0.101139 0.898861 0.500000 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Fe8 O14 F2",
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{
"id": "mp-580744",
"created_at": "2022-09-04T14:39:16.638019Z",
"structure_string": "Hf6 Si7 Ni16\n1.0\n0.000000 5.703477 5.703477\n5.703477 0.000000 5.703477\n5.703477 5.703477 0.000000\nHf Si Ni\n6 7 16\ndirect\n0.794206 0.205794 0.794206 Hf\n0.794206 0.794206 0.205794 Hf\n0.205794 0.794206 0.794206 Hf\n0.205794 0.205794 0.794206 Hf\n0.794206 0.205794 0.205794 Hf\n0.205794 0.794206 0.205794 Hf\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.168024 0.168024 0.168024 Ni\n0.618122 0.618122 0.145635 Ni\n0.381878 0.381878 0.381878 Ni\n0.168024 0.495929 0.168024 Ni\n0.168024 0.168024 0.495929 Ni\n0.145635 0.618122 0.618122 Ni\n0.618122 0.145635 0.618122 Ni\n0.831976 0.831976 0.831976 Ni\n0.854365 0.381878 0.381878 Ni\n0.381878 0.381878 0.854365 Ni\n0.381878 0.854365 0.381878 Ni\n0.504071 0.831976 0.831976 Ni\n0.618122 0.618122 0.618122 Ni\n0.831976 0.831976 0.504071 Ni\n0.495929 0.168024 0.168024 Ni\n0.831976 0.504071 0.831976 Ni\n",
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"density": 9.874840901733828,
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"volume": 371.06421992596245,
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"formula_full": "Hf6 Si7 Ni16",
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"updated_at": "2021-11-28T01:34:24.284000Z",
"spacegroup": 225
},
{
"id": "mp-1026593",
"created_at": "2022-09-04T14:39:34.777203Z",
"structure_string": "Cs1 Mg14 W1\n1.0\n6.458745 0.000000 0.000000\n-3.229372 5.593436 -0.000000\n0.000000 -0.000000 10.663152\nCs Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.177069 0.838534 0.125000 Mg\n0.156021 0.828010 0.625000 Mg\n0.661466 0.322931 0.125000 Mg\n0.671990 0.343979 0.625000 Mg\n0.661466 0.838534 0.125000 Mg\n0.671990 0.828010 0.625000 Mg\n0.332249 0.167751 0.407120 Mg\n0.332249 0.167751 0.842880 Mg\n0.332249 0.664499 0.407120 Mg\n0.332249 0.664499 0.842880 Mg\n0.835501 0.167751 0.407120 Mg\n0.835501 0.167751 0.842880 Mg\n0.833333 0.666667 0.366550 Mg\n0.833333 0.666667 0.883450 Mg\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
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"density": 2.8321240333305373,
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"volume": 385.22317963482794,
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"formula_full": "Cs1 Mg14 W1",
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"energy": -30.93813223,
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{
"id": "mp-1354855",
"created_at": "2022-09-04T14:39:36.323227Z",
"structure_string": "Ca6 Ti12 O24\n1.0\n3.088325 5.568727 0.000000\n-3.088325 5.568727 0.000000\n0.000000 0.279558 15.233172\nCa Ti O\n6 12 24\ndirect\n0.831351 0.831351 0.961676 Ca\n0.167087 0.167087 0.667838 Ca\n0.335481 0.335481 0.833961 Ca\n0.838916 0.838916 0.327731 Ca\n0.000274 0.000274 0.499609 Ca\n0.668400 0.668400 0.166594 Ca\n0.828892 0.331814 0.837205 Ti\n0.503984 0.503984 0.622368 Ti\n0.493041 0.493041 0.006628 Ti\n0.331814 0.828892 0.837205 Ti\n0.504801 0.995748 0.498826 Ti\n0.172548 0.172548 0.288867 Ti\n0.995748 0.504801 0.498826 Ti\n0.197046 0.644209 0.158609 Ti\n0.827166 0.827166 0.711801 Ti\n0.644209 0.197046 0.158609 Ti\n0.496137 0.496137 0.377860 Ti\n0.156867 0.156867 0.039594 Ti\n0.664464 0.216163 0.918251 O\n0.510304 0.510304 0.748789 O\n0.216163 0.664464 0.918251 O\n0.641308 0.641308 0.912858 O\n0.357729 0.825430 0.579081 O\n0.991086 0.991086 0.760177 O\n0.177554 0.177554 0.416005 O\n0.508011 0.968396 0.758415 O\n0.825430 0.357729 0.579081 O\n0.156226 0.156226 0.915741 O\n0.340483 0.340483 0.578863 O\n0.968396 0.508011 0.758415 O\n0.030563 0.487893 0.243103 O\n0.661392 0.661392 0.420453 O\n0.173549 0.641766 0.420514 O\n0.487893 0.030563 0.243103 O\n0.854259 0.854259 0.106053 O\n0.822282 0.822282 0.583611 O\n0.015549 0.015549 0.244847 O\n0.641766 0.173549 0.420514 O\n0.324687 0.324687 0.074533 O\n0.824114 0.327831 0.078063 O\n0.490244 0.490244 0.249517 O\n0.327831 0.824114 0.078063 O\n",
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{
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{
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"structure_string": "Ba2 Ca2 Sm2 Nb2 O12\n1.0\n5.938326 0.001453 0.026432\n0.005085 6.012664 -0.031495\n0.042308 -0.039937 8.477773\nBa Ca Sm Nb O\n2 2 2 2 12\ndirect\n0.994711 0.032273 0.250524 Ba\n0.005289 0.967727 0.749476 Ba\n0.508588 0.540744 0.253833 Ca\n0.491412 0.459256 0.746167 Ca\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193552 0.229441 0.960853 O\n0.318834 0.717932 0.556183 O\n0.806448 0.770559 0.039147 O\n0.681166 0.282068 0.443817 O\n0.274341 0.688534 0.938982 O\n0.225849 0.193393 0.528887 O\n0.725659 0.311466 0.061018 O\n0.774151 0.806607 0.471113 O\n0.434342 0.941460 0.267884 O\n0.107253 0.499676 0.231055 O\n0.565658 0.058540 0.732116 O\n0.892747 0.500324 0.768945 O\n",
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{
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{
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"id": "mp-1219374",
"created_at": "2022-09-04T14:39:05.651342Z",
"structure_string": "Si2 H14 N4 F10\n1.0\n6.312371 0.086512 0.000000\n0.086062 6.310963 0.000000\n0.000000 0.000000 7.259414\nSi H N F\n2 14 4 10\ndirect\n0.747867 0.751356 0.271898 Si\n0.247867 0.251356 0.728102 Si\n0.876149 0.219402 0.915085 H\n0.614048 0.273627 0.920234 H\n0.224632 0.617150 0.918628 H\n0.270831 0.877592 0.917227 H\n0.114048 0.773627 0.079766 H\n0.376149 0.719402 0.084915 H\n0.770831 0.377592 0.082773 H\n0.724632 0.117150 0.081372 H\n0.610098 0.639250 0.574567 H\n0.868378 0.666277 0.589106 H\n0.706314 0.879051 0.592872 H\n0.110098 0.139250 0.425433 H\n0.206314 0.379051 0.407128 H\n0.368378 0.166277 0.410894 H\n0.747181 0.248045 0.000048 N\n0.247181 0.748045 0.999952 N\n0.732157 0.732947 0.533710 N\n0.232157 0.232947 0.466290 N\n0.762230 0.768714 0.037647 F\n0.262230 0.268714 0.962353 F\n0.945410 0.932409 0.292511 F\n0.549569 0.571135 0.253963 F\n0.934269 0.547911 0.270708 F\n0.560868 0.955135 0.276059 F\n0.049569 0.071135 0.746037 F\n0.445410 0.432409 0.707489 F\n0.060868 0.455135 0.723941 F\n0.434269 0.047911 0.729292 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Si",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Si",
"density": 1.816477939108046,
"density_atomic": 0.10375587936381159,
"volume": 289.140241342926,
"volume_molar": 5.804144109158241,
"formula_full": "Si2 H14 N4 F10",
"formula_reduced": "SiH7N2F5",
"formula_anonymous": "AB2C5D7",
"energy": -163.89672177,
"energy_per_atom": -5.463224059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.83272177,
"band_gap": 7.1042000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.279000Z",
"spacegroup": 7
},
{
"id": "mp-1110904",
"created_at": "2022-09-04T14:39:09.036343Z",
"structure_string": "Na2 Li1 In1 F6\n1.0\n0.000000 4.090900 4.090900\n4.090900 0.000000 4.090900\n4.090900 4.090900 0.000000\nNa Li In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.254680 0.254680 0.745320 F\n0.254680 0.745320 0.745320 F\n0.745320 0.745320 0.254680 F\n0.254680 0.745320 0.254680 F\n0.745320 0.254680 0.745320 F\n0.745320 0.254680 0.254680 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"In",
"F"
],
"chemical_system": "F-In-Li-Na",
"density": 3.41659892474341,
"density_atomic": 0.07303203694775144,
"volume": 136.92620961885805,
"volume_molar": 8.24588908058029,
"formula_full": "Na2 Li1 In1 F6",
"formula_reduced": "Na2LiInF6",
"formula_anonymous": "ABC2D6",
"energy": -47.76317614,
"energy_per_atom": -4.776317614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.99117614,
"band_gap": 4.8635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.278000Z",
"spacegroup": 225
}
]
}