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{
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{
"id": "mp-1017356",
"created_at": "2022-09-04T14:39:11.344663Z",
"structure_string": "Mg12 Si2 C2\n1.0\n3.728526 0.000000 0.000000\n0.000000 8.226952 0.000000\n0.000000 0.000000 9.581687\nMg Si C\n12 2 2\ndirect\n0.500000 0.257582 0.352159 Mg\n0.500000 0.742418 0.352159 Mg\n0.000000 0.174636 0.615442 Mg\n0.000000 0.825364 0.615442 Mg\n0.000000 0.000000 0.318185 Mg\n0.000000 0.000000 0.896937 Mg\n0.500000 0.757582 0.852159 Mg\n0.500000 0.242418 0.852159 Mg\n0.000000 0.674636 0.115442 Mg\n0.000000 0.325364 0.115442 Mg\n0.000000 0.500000 0.818185 Mg\n0.000000 0.500000 0.396937 Mg\n0.500000 0.000000 0.116005 Si\n0.500000 0.500000 0.616005 Si\n0.500000 0.000000 0.733666 C\n0.500000 0.500000 0.233666 C\n",
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"spacegroup": 38
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{
"id": "mp-1233801",
"created_at": "2022-09-04T14:39:11.399318Z",
"structure_string": "Ba4 Mg1 Rh4 O12\n1.0\n6.069000 -0.131843 -0.093832\n-3.148898 5.191585 0.092369\n-0.157329 0.087489 10.287669\nBa Mg Rh O\n4 1 4 12\ndirect\n0.667107 0.332402 0.731157 Ba\n0.270925 0.729162 0.289018 Ba\n0.976938 0.022853 0.492176 Ba\n0.025277 0.974452 0.924092 Ba\n0.552075 0.447144 0.150857 Mg\n0.339156 0.660030 0.883150 Rh\n0.644186 0.355873 0.400334 Rh\n0.783576 0.216193 0.093616 Rh\n0.326688 0.672845 0.615608 Rh\n0.170149 0.372310 0.747957 O\n0.797610 0.202681 0.278127 O\n0.322228 0.208591 0.287087 O\n0.626901 0.828544 0.748038 O\n0.184819 0.815185 0.741461 O\n0.790554 0.677653 0.287034 O\n0.503062 0.001707 0.503506 O\n0.505839 0.492436 0.971720 O\n0.480293 0.975672 0.998591 O\n0.500870 0.496629 0.529458 O\n0.997901 0.498361 0.503605 O\n0.023430 0.519276 0.998409 O\n",
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"volume": 319.77214050029926,
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"formula_full": "Ba4 Mg1 Rh4 O12",
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"updated_at": "2021-11-28T01:34:31.351000Z",
"spacegroup": 8
},
{
"id": "mp-1520549",
"created_at": "2022-09-04T14:39:11.416753Z",
"structure_string": "Tb1 Eu2 Sn1 O6\n1.0\n-0.000000 -4.227159 -4.227159\n4.227159 -0.000000 -4.227159\n4.227159 -4.227159 0.000000\nTb Eu Sn O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Sn\n0.758889 0.241111 0.241111 O\n0.241111 0.758889 0.758889 O\n0.758889 0.241111 0.758889 O\n0.241111 0.758889 0.241111 O\n0.758889 0.758889 0.241111 O\n0.241111 0.241111 0.758889 O\n",
"nsites": 10,
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"elements": [
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"density": 7.447678999298298,
"density_atomic": 0.06619485777390087,
"volume": 151.0691364298508,
"volume_molar": 9.097596040722054,
"formula_full": "Tb1 Eu2 Sn1 O6",
"formula_reduced": "TbEu2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -88.08021589999998,
"energy_per_atom": -8.80802159,
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"updated_at": "2021-11-28T01:34:35.408000Z",
"spacegroup": 225
},
{
"id": "mp-1073570",
"created_at": "2022-09-04T14:39:11.421790Z",
"structure_string": "Mg4 Si8\n1.0\n3.711463 0.000000 0.000000\n0.000000 6.948341 0.000000\n0.000000 3.223289 8.710386\nMg Si\n4 8\ndirect\n0.000000 0.064415 0.003361 Mg\n0.500000 0.291990 0.472904 Mg\n0.500000 0.473309 0.005650 Mg\n0.000000 0.591092 0.567507 Mg\n0.500000 0.307528 0.772646 Si\n0.000000 0.215263 0.239241 Si\n0.000000 0.549158 0.277729 Si\n0.000000 0.760138 0.805824 Si\n0.500000 0.866890 0.627100 Si\n0.500000 0.771039 0.178395 Si\n0.500000 0.981081 0.344179 Si\n0.000000 0.128097 0.705465 Si\n",
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"elements": [
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"density": 2.3796430125316013,
"density_atomic": 0.05342168541540861,
"volume": 224.62788110647662,
"volume_molar": 11.272839322031224,
"formula_full": "Mg4 Si8",
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"formula_anonymous": "AB2",
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{
"id": "mp-25462",
"created_at": "2022-09-04T14:39:11.433649Z",
"structure_string": "Li6 Ti2 P2 C2 O14\n1.0\n6.602265 0.000000 0.000000\n0.000000 4.993704 0.000000\n0.000000 1.010244 8.561823\nLi Ti P C O\n6 2 2 2 14\ndirect\n0.022470 0.734164 0.717093 Li\n0.977530 0.265836 0.282907 Li\n0.750000 0.794297 0.108793 Li\n0.250000 0.205703 0.891207 Li\n0.522470 0.265836 0.282907 Li\n0.477530 0.734164 0.717093 Li\n0.250000 0.792481 0.319649 Ti\n0.750000 0.207519 0.680351 Ti\n0.750000 0.728503 0.411801 P\n0.250000 0.271497 0.588199 P\n0.250000 0.672761 0.031337 C\n0.750000 0.327239 0.968663 C\n0.750000 0.509957 0.846239 O\n0.250000 0.922556 0.059584 O\n0.250000 0.166499 0.427106 O\n0.250000 0.490043 0.153761 O\n0.433366 0.160656 0.691418 O\n0.750000 0.833501 0.572894 O\n0.066634 0.160656 0.691418 O\n0.566634 0.839344 0.308582 O\n0.933366 0.839344 0.308582 O\n0.750000 0.413759 0.432090 O\n0.250000 0.605733 0.891165 O\n0.750000 0.394267 0.108835 O\n0.250000 0.586241 0.567910 O\n0.750000 0.077444 0.940416 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.6315119477852185,
"density_atomic": 0.0921067279684195,
"volume": 282.2812249818991,
"volume_molar": 6.538220272100864,
"formula_full": "Li6 Ti2 P2 C2 O14",
"formula_reduced": "Li3TiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -188.94621774,
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"updated_at": "2021-11-28T01:34:35.823000Z",
"spacegroup": 11
},
{
"id": "mp-1225632",
"created_at": "2022-09-04T14:39:11.437493Z",
"structure_string": "Er6 Al2 Ge7\n1.0\n2.046521 5.228692 0.000000\n-2.046521 5.228692 0.000000\n0.000000 0.217801 14.990412\nEr Al Ge\n6 2 7\ndirect\n0.687036 0.687036 0.906626 Er\n0.026412 0.026412 0.239047 Er\n0.358835 0.358835 0.571915 Er\n0.973588 0.973588 0.760953 Er\n0.312964 0.312964 0.093374 Er\n0.641165 0.641165 0.428085 Er\n0.333832 0.333832 0.333742 Al\n0.666168 0.666168 0.666258 Al\n0.399776 0.399776 0.900265 Ge\n0.740478 0.740478 0.239131 Ge\n0.071265 0.071265 0.570682 Ge\n0.259522 0.259522 0.760869 Ge\n0.600224 0.600224 0.099735 Ge\n0.928735 0.928735 0.429318 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 15,
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"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Er-Ge",
"density": 8.105638186208855,
"density_atomic": 0.04675611612040273,
"volume": 320.81364417380524,
"volume_molar": 12.879899486288062,
"formula_full": "Er6 Al2 Ge7",
"formula_reduced": "Er6Al2Ge7",
"formula_anonymous": "A2B6C7",
"energy": -77.98325418,
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"spacegroup": 12
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{
"id": "mp-560322",
"created_at": "2022-09-04T14:39:11.439672Z",
"structure_string": "K4 Ru2 N6 Cl6 O10\n1.0\n7.194598 0.000000 0.000000\n-0.072232 7.688409 0.000000\n-2.197287 -0.095005 10.233413\nK Ru N Cl O\n4 2 6 6 10\ndirect\n0.769536 0.748372 0.022009 K\n0.618557 0.254405 0.636450 K\n0.381443 0.745595 0.363550 K\n0.230464 0.251628 0.977991 K\n0.129002 0.754074 0.738951 Ru\n0.870998 0.245926 0.261049 Ru\n0.308355 0.952536 0.697319 N\n0.676139 0.433565 0.294675 N\n0.986079 0.254962 0.426227 N\n0.323861 0.566435 0.705325 N\n0.691645 0.047464 0.302681 N\n0.013921 0.745038 0.573773 N\n0.087997 0.027967 0.207199 Cl\n0.291362 0.768551 0.957265 Cl\n0.912003 0.972033 0.792801 Cl\n0.070897 0.476603 0.200010 Cl\n0.708638 0.231449 0.042735 Cl\n0.929103 0.523397 0.799990 Cl\n0.598229 0.532703 0.206644 O\n0.642641 0.446781 0.407371 O\n0.347409 0.955686 0.585989 O\n0.357359 0.553219 0.592629 O\n0.652591 0.044314 0.414011 O\n0.054929 0.259567 0.537636 O\n0.372522 0.067427 0.779454 O\n0.401771 0.467297 0.793356 O\n0.945071 0.740433 0.462364 O\n0.627478 0.932573 0.220546 O\n",
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"formula_full": "K4 Ru2 N6 Cl6 O10",
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"spacegroup": 2
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{
"id": "mp-1096553",
"created_at": "2022-09-04T14:39:11.451194Z",
"structure_string": "Zn2 Cu1 Rh1\n1.0\n-4.767683 5.065681 7.011372\n4.767683 -5.065681 7.011372\n4.767683 5.065681 -7.011372\nZn Cu Rh\n2 1 1\ndirect\n0.000000 0.246920 0.246920 Zn\n0.000000 0.753080 0.753080 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Rh\n",
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"density": 0.7287712636293421,
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"formula_full": "Zn2 Cu1 Rh1",
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{
"id": "mp-1218354",
"created_at": "2022-09-04T14:39:11.453135Z",
"structure_string": "Sr1 Be1 Si1\n1.0\n2.014189 -3.488677 0.000000\n2.014189 3.488677 0.000000\n0.000000 0.000000 4.602317\nSr Be Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Be\n0.000000 0.000000 0.500000 Si\n",
"nsites": 3,
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"volume": 64.67962695448668,
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"formula_full": "Sr1 Be1 Si1",
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"spacegroup": 187
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{
"id": "mp-1209619",
"created_at": "2022-09-04T14:39:11.568636Z",
"structure_string": "Rb3 Bi1 F6\n1.0\n-4.527696 -7.833158 1.209332\n-2.688600 6.772326 -0.662532\n0.792550 1.600435 -7.091492\nRb Bi F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Bi\n0.071367 0.301339 0.774063 F\n0.928633 0.698662 0.225937 F\n0.782776 0.710739 0.775121 F\n0.217224 0.289261 0.224879 F\n0.771957 0.995183 0.064867 F\n0.228043 0.004817 0.935133 F\n",
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"volume": 354.41266726868037,
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"formula_full": "Rb3 Bi1 F6",
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{
"id": "mp-1208528",
"created_at": "2022-09-04T14:39:11.345791Z",
"structure_string": "Sr4 Yb2 Ga2 Cu4 O14\n1.0\n-2.668169 2.719465 11.607226\n2.668169 -2.719465 11.607226\n2.668169 2.719465 -11.607226\nSr Yb Ga Cu O\n4 2 2 4 14\ndirect\n0.638072 0.656125 0.994735 Sr\n0.361928 0.356663 0.018053 Sr\n0.161390 0.156125 0.018053 Sr\n0.838610 0.856663 0.994735 Sr\n0.000000 0.007662 0.007662 Yb\n0.500000 0.507662 0.007662 Yb\n0.181984 0.801194 0.483178 Ga\n0.818016 0.301194 0.619211 Ga\n0.571550 0.077373 0.506016 Cu\n0.428450 0.934466 0.505823 Cu\n0.071357 0.577373 0.505823 Cu\n0.928643 0.434466 0.506016 Cu\n0.137669 0.156750 0.794419 O\n0.862331 0.656750 0.019081 O\n0.633821 0.164639 0.447102 O\n0.366179 0.813281 0.530818 O\n0.217537 0.664639 0.530818 O\n0.782463 0.313281 0.447102 O\n0.315189 0.320898 0.509391 O\n0.684811 0.194202 0.005708 O\n0.311507 0.820898 0.005708 O\n0.688493 0.694202 0.509391 O\n0.816863 0.822986 0.506625 O\n0.183137 0.689762 0.006122 O\n0.816361 0.322986 0.006122 O\n0.183639 0.189762 0.506625 O\n",
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"formula_full": "Sr4 Yb2 Ga2 Cu4 O14",
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"total_magnetization": 0.0067649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.919000Z",
"spacegroup": 46
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}