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{
"id": "mp-554576",
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"formula_full": "Rb8 In12 F44",
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"spacegroup": 11
},
{
"id": "mp-10550",
"created_at": "2022-09-04T14:48:29.989462Z",
"structure_string": "Sr1 Mg2 N2\n1.0\n1.821803 -3.155456 0.000000\n1.821803 3.155456 0.000000\n0.000000 0.000000 6.399763\nSr Mg N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.868604 Mg\n0.666667 0.333333 0.131396 Mg\n0.333333 0.666667 0.220537 N\n0.666667 0.333333 0.779463 N\n",
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"density": 3.7066330667933087,
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"formula_full": "Sr1 Mg2 N2",
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"energy": -25.76295702,
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"spacegroup": 164
},
{
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"structure_string": "Sr2 Rh1\n1.0\n0.000000 3.681294 3.681294\n3.681294 0.000000 3.681294\n3.681294 3.681294 0.000000\nSr Rh\n2 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Rh\n",
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"updated_at": "2021-11-28T01:39:51.440000Z",
"spacegroup": 225
},
{
"id": "mp-670116",
"created_at": "2022-09-04T14:48:29.993894Z",
"structure_string": "V2 I2 N2 Cl6\n1.0\n-6.084403 0.000000 0.000000\n2.353217 7.337695 0.000000\n-0.601935 -3.819300 -7.668151\nV I N Cl\n2 2 2 6\ndirect\n0.251332 0.376725 0.144112 V\n0.748668 0.623275 0.855888 V\n0.286472 0.866748 0.314489 I\n0.713528 0.133252 0.685511 I\n0.291122 0.148597 0.248704 N\n0.708878 0.851403 0.751296 N\n0.131084 0.729774 0.932394 Cl\n0.225588 0.434318 0.374505 Cl\n0.868916 0.270226 0.067606 Cl\n0.355361 0.417747 0.868469 Cl\n0.774412 0.565682 0.625495 Cl\n0.644639 0.582253 0.131531 Cl\n",
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"elements": [
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],
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"density": 2.892913472129065,
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"volume": 342.3483854057939,
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"formula_full": "V2 I2 N2 Cl6",
"formula_reduced": "VINCl3",
"formula_anonymous": "ABCD3",
"energy": -45.84856004,
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"updated_at": "2021-11-28T01:39:52.850000Z",
"spacegroup": 2
},
{
"id": "mp-1096061",
"created_at": "2022-09-04T14:48:29.953088Z",
"structure_string": "Ca1 Bi1 Au2\n1.0\n-5.540335 6.162206 8.708026\n5.540335 -6.162206 8.708026\n5.540335 6.162206 -8.708026\nCa Bi Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Bi\n0.000000 0.246209 0.246209 Au\n0.000000 0.753791 0.753791 Au\n",
"nsites": 4,
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"volume": 1189.1919107193767,
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"formula_full": "Ca1 Bi1 Au2",
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"spacegroup": 71
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{
"id": "mp-1518173",
"created_at": "2022-09-04T14:48:29.984805Z",
"structure_string": "Ca2 Ti1 Sb1 O6\n1.0\n0.000000 -4.031850 -4.031850\n4.031850 0.000000 -4.031850\n4.031850 -4.031850 0.000000\nCa Ti Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Sb\n0.743413 0.256587 0.256587 O\n0.256587 0.743413 0.743413 O\n0.743413 0.256587 0.743413 O\n0.256587 0.743413 0.256587 O\n0.743413 0.743413 0.256587 O\n0.256587 0.256587 0.743413 O\n",
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"elements": [
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],
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"density": 4.380312743160611,
"density_atomic": 0.07628811872902462,
"volume": 131.08201075871327,
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"formula_full": "Ca2 Ti1 Sb1 O6",
"formula_reduced": "Ca2TiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -73.84414996,
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{
"id": "mp-1031196",
"created_at": "2022-09-04T14:48:30.126622Z",
"structure_string": "Cs1 Ce1 Mg6 O8\n1.0\n9.192540 0.000000 0.000000\n0.000000 4.830103 0.000000\n0.000000 0.000000 4.830103\nCs Ce Mg O\n1 1 6 8\ndirect\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.280760 0.000000 0.500000 Mg\n0.719240 0.000000 0.500000 Mg\n0.280760 0.500000 0.000000 Mg\n0.719240 0.500000 0.000000 Mg\n0.268347 0.000000 0.000000 O\n0.731653 0.000000 0.000000 O\n0.292111 0.500000 0.500000 O\n0.707889 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density": 4.234151006451758,
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"volume": 214.46099289697287,
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{
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"structure_string": "Nd8 Eu4 Be4 O20\n1.0\n6.609134 0.000000 0.000000\n0.000000 7.287868 0.000000\n0.000000 0.000000 9.608139\nNd Eu Be O\n8 4 4 20\ndirect\n0.096137 0.745598 0.523571 Nd\n0.403863 0.745598 0.023571 Nd\n0.903863 0.245598 0.476429 Nd\n0.596137 0.245598 0.976429 Nd\n0.922756 0.526306 0.172891 Nd\n0.077244 0.026306 0.827109 Nd\n0.422756 0.026306 0.327109 Nd\n0.577244 0.526306 0.672891 Nd\n0.583328 0.980328 0.675074 Eu\n0.416672 0.480328 0.324926 Eu\n0.083328 0.480328 0.824926 Eu\n0.916672 0.980328 0.175074 Eu\n0.691056 0.749416 0.400815 Be\n0.808944 0.749416 0.900815 Be\n0.308944 0.249416 0.599185 Be\n0.191056 0.249416 0.099185 Be\n0.164513 0.749114 0.277071 O\n0.335487 0.749114 0.777071 O\n0.835487 0.249114 0.722929 O\n0.664513 0.249114 0.222929 O\n0.634748 0.750427 0.228398 O\n0.865252 0.750427 0.728398 O\n0.365252 0.250427 0.771602 O\n0.134748 0.250427 0.271602 O\n0.020394 0.750208 0.990364 O\n0.479606 0.750208 0.490364 O\n0.979606 0.250208 0.009636 O\n0.520394 0.250208 0.509636 O\n0.311031 0.058798 0.067041 O\n0.194661 0.439805 0.566505 O\n0.688969 0.558798 0.932959 O\n0.805339 0.939805 0.433495 O\n0.694661 0.939805 0.933495 O\n0.811031 0.558798 0.432959 O\n0.305339 0.439805 0.066505 O\n0.188969 0.058798 0.567041 O\n",
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{
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"structure_string": "Mo1 Pd2\n1.0\n-1.389347 1.983321 4.152180\n1.389347 -1.983321 4.152180\n1.389347 1.983321 -4.152180\nMo Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.334524 0.334524 0.000000 Pd\n0.665476 0.665476 0.000000 Pd\n",
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{
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"structure_string": "Np2 Mn2 O6 F12\n1.0\n3.626192 6.341682 0.000000\n-3.626192 6.341682 0.000000\n0.000000 2.839906 9.397397\nNp Mn O F\n2 2 6 12\ndirect\n0.544446 0.455554 0.500000 Np\n0.250210 0.749790 0.000000 Np\n0.348099 0.058266 0.259399 Mn\n0.941734 0.651901 0.740601 Mn\n0.796329 0.203671 0.500000 O\n0.002650 0.997350 0.000000 O\n0.147496 0.287575 0.283211 O\n0.712425 0.852504 0.716789 O\n0.576512 0.046588 0.243389 O\n0.953412 0.423488 0.756611 O\n0.611666 0.501365 0.283798 F\n0.498635 0.388334 0.716202 F\n0.323721 0.856536 0.399681 F\n0.143464 0.676279 0.600319 F\n0.388869 0.297047 0.486348 F\n0.702953 0.611131 0.513652 F\n0.371148 0.427964 0.012293 F\n0.572036 0.628852 0.987707 F\n0.166776 0.684417 0.212426 F\n0.315583 0.833224 0.787574 F\n0.328375 0.974739 0.107903 F\n0.025261 0.671625 0.892097 F\n",
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{
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"structure_string": "Fe4 H56 C12 Br12 N4 O8\n1.0\n7.643938 0.000000 0.000000\n0.000000 8.580820 0.000000\n0.000000 0.000000 17.465350\nFe H C Br N O\n4 56 12 12 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.593292 0.876126 0.766645 H\n0.602289 0.799071 0.519938 H\n0.406708 0.123874 0.233355 H\n0.602289 0.700929 0.019938 H\n0.250000 0.259559 0.631037 H\n0.250000 0.532579 0.221951 H\n0.414588 0.309805 0.280917 H\n0.093292 0.123874 0.233355 H\n0.973215 0.218477 0.690847 H\n0.397711 0.200929 0.480062 H\n0.750000 0.467421 0.778049 H\n0.473215 0.781523 0.309153 H\n0.906708 0.876126 0.766645 H\n0.433803 0.697740 0.968283 H\n0.473215 0.718477 0.809153 H\n0.132313 0.500555 0.134088 H\n0.750000 0.759559 0.868963 H\n0.867687 0.000555 0.365912 H\n0.526785 0.281523 0.190847 H\n0.132313 0.999445 0.634088 H\n0.026785 0.781523 0.309153 H\n0.250000 0.967421 0.721951 H\n0.973215 0.281523 0.190847 H\n0.250000 0.240441 0.131037 H\n0.093292 0.376126 0.733355 H\n0.102289 0.299071 0.980062 H\n0.632313 0.499445 0.865912 H\n0.632313 0.000555 0.365912 H\n0.414588 0.190195 0.780917 H\n0.406708 0.376126 0.733355 H\n0.566197 0.302260 0.031717 H\n0.906708 0.623874 0.266645 H\n0.897711 0.799071 0.519938 H\n0.750000 0.032579 0.278049 H\n0.914588 0.809805 0.219083 H\n0.585412 0.690195 0.719083 H\n0.750000 0.740441 0.368963 H\n0.066197 0.697740 0.968283 H\n0.367687 0.500555 0.134088 H\n0.593292 0.623874 0.266645 H\n0.085412 0.190195 0.780917 H\n0.933803 0.302260 0.031717 H\n0.566197 0.197740 0.531717 H\n0.526785 0.218477 0.690847 H\n0.085412 0.309805 0.280917 H\n0.914588 0.690195 0.719083 H\n0.066197 0.802260 0.468283 H\n0.433803 0.802260 0.468283 H\n0.867687 0.499445 0.865912 H\n0.102289 0.200929 0.480062 H\n0.897711 0.700929 0.019938 H\n0.933803 0.197740 0.531717 H\n0.397711 0.299071 0.980062 H\n0.367687 0.999445 0.634088 H\n0.585412 0.809805 0.219083 H\n0.026785 0.718477 0.809153 H\n0.750000 0.970983 0.333090 C\n0.588028 0.749587 0.774821 C\n0.250000 0.029017 0.666910 C\n0.750000 0.529017 0.833090 C\n0.911972 0.750413 0.274821 C\n0.911972 0.749587 0.774821 C\n0.411972 0.249587 0.725179 C\n0.411972 0.250413 0.225179 C\n0.088028 0.249587 0.725179 C\n0.250000 0.470983 0.166910 C\n0.088028 0.250413 0.225179 C\n0.588028 0.750413 0.274821 C\n0.750000 0.500450 0.604371 Br\n0.750000 0.072427 0.896704 Br\n0.250000 0.000450 0.895629 Br\n0.750000 0.497865 0.081250 Br\n0.750000 0.999550 0.104371 Br\n0.250000 0.502135 0.918750 Br\n0.250000 0.927573 0.103296 Br\n0.250000 0.572427 0.603296 Br\n0.750000 0.427573 0.396704 Br\n0.750000 0.002135 0.581250 Br\n0.250000 0.997865 0.418750 Br\n0.250000 0.499550 0.395629 Br\n0.750000 0.700675 0.816741 N\n0.750000 0.799325 0.316741 N\n0.250000 0.200675 0.683259 N\n0.250000 0.299325 0.183259 N\n0.459658 0.259908 0.520957 O\n0.540342 0.759908 0.979043 O\n0.540342 0.740092 0.479043 O\n0.959658 0.740092 0.479043 O\n0.959658 0.759908 0.979043 O\n0.459658 0.240092 0.020957 O\n0.040342 0.240092 0.020957 O\n0.040342 0.259908 0.520957 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Fe-H-N-O",
"density": 2.271149933380595,
"density_atomic": 0.08380076672209737,
"volume": 1145.5742441875036,
"volume_molar": 7.1862597390914145,
"formula_full": "Fe4 H56 C12 Br12 N4 O8",
"formula_reduced": "FeH14C3Br3NO2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -488.8972571500001,
"energy_per_atom": -5.092679761979167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.52525715,
"band_gap": 4.2954,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.1179521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.850000Z",
"spacegroup": 62
},
{
"id": "mp-1029602",
"created_at": "2022-09-04T14:48:30.300399Z",
"structure_string": "Sc4 C6 N12\n1.0\n9.855309 -3.012614 0.000000\n9.855309 3.012614 0.000000\n8.934399 0.000000 5.136093\nSc C N\n4 6 12\ndirect\n0.835242 0.835242 0.835242 Sc\n0.335242 0.335242 0.335242 Sc\n0.164758 0.164758 0.164758 Sc\n0.664758 0.664758 0.664758 Sc\n0.250000 0.551013 0.948987 C\n0.551013 0.948987 0.250000 C\n0.948987 0.250000 0.551013 C\n0.051013 0.750000 0.448987 C\n0.750000 0.448987 0.051013 C\n0.448987 0.051013 0.750000 C\n0.139153 0.541882 0.948015 N\n0.541882 0.948015 0.139153 N\n0.948015 0.139153 0.541882 N\n0.041882 0.639153 0.448015 N\n0.639153 0.448015 0.041882 N\n0.448015 0.041882 0.639153 N\n0.860847 0.458118 0.051985 N\n0.458118 0.051985 0.860847 N\n0.051985 0.860847 0.458118 N\n0.958118 0.360847 0.551985 N\n0.360847 0.551985 0.958118 N\n0.551985 0.958118 0.360847 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "C-N-Sc",
"density": 2.286593390412817,
"density_atomic": 0.07213500573491609,
"volume": 304.9836868502689,
"volume_molar": 8.348430416891274,
"formula_full": "Sc4 C6 N12",
"formula_reduced": "Sc2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -201.30839430999995,
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"updated_at": "2021-11-28T01:39:47.459000Z",
"spacegroup": 167
}
]
}