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{
"id": "mp-1095431",
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{
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"structure_string": "Nd2 Ti2 S2 O5\n1.0\n-1.934014 1.934014 11.697451\n1.934014 -1.934014 11.697451\n1.934014 1.934014 -11.697451\nNd Ti S O\n2 2 2 5\ndirect\n0.334296 0.334296 0.000000 Nd\n0.665704 0.665704 0.000000 Nd\n0.077426 0.077426 0.000000 Ti\n0.922574 0.922574 0.000000 Ti\n0.203584 0.203584 0.000000 S\n0.796416 0.796416 0.000000 S\n0.403533 0.903533 0.500000 O\n0.596467 0.096467 0.500000 O\n0.903533 0.403533 0.500000 O\n0.096467 0.596467 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Ta3 Re1\n1.0\n0.000000 3.254089 3.254089\n3.254089 0.000000 3.254089\n3.254089 3.254089 0.000000\nTa Re\n3 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Re\n",
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"spacegroup": 225
},
{
"id": "mp-1190055",
"created_at": "2022-09-04T14:46:01.223079Z",
"structure_string": "Gd4 Al2 Ge12\n1.0\n4.323983 4.193045 0.000000\n-4.323983 4.193045 0.000000\n0.000000 2.131562 10.360161\nGd Al Ge\n4 2 12\ndirect\n0.838022 0.334197 0.661505 Gd\n0.334197 0.838022 0.661505 Gd\n0.161978 0.665803 0.338495 Gd\n0.665803 0.161978 0.338495 Gd\n0.800008 0.800008 0.802566 Al\n0.199992 0.199992 0.197434 Al\n0.147128 0.147128 0.439299 Ge\n0.852872 0.852872 0.560701 Ge\n0.361350 0.361350 0.585066 Ge\n0.638650 0.638650 0.414934 Ge\n0.065547 0.494478 0.882574 Ge\n0.494478 0.065547 0.882574 Ge\n0.934453 0.505522 0.117426 Ge\n0.505522 0.934453 0.117426 Ge\n0.069232 0.069232 0.882557 Ge\n0.930768 0.930768 0.117443 Ge\n0.490628 0.490628 0.882315 Ge\n0.509372 0.509372 0.117685 Ge\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Al-Gd-Ge",
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"updated_at": "2021-11-28T01:37:17.839000Z",
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{
"id": "mp-571315",
"created_at": "2022-09-04T14:46:01.226214Z",
"structure_string": "Mg3 Al8 Fe1 Si6\n1.0\n3.366599 -5.831121 0.000000\n3.366599 5.831121 0.000000\n0.000000 0.000000 7.687373\nMg Al Fe Si\n3 8 1 6\ndirect\n0.000000 0.429769 0.500000 Mg\n0.429769 0.000000 0.500000 Mg\n0.570231 0.570231 0.500000 Mg\n0.333333 0.666667 0.214393 Al\n0.333333 0.666667 0.785607 Al\n0.666667 0.333333 0.785607 Al\n0.642167 0.642167 0.000000 Al\n0.000000 0.357833 0.000000 Al\n0.666667 0.333333 0.214393 Al\n0.000000 0.000000 0.500000 Al\n0.357833 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.241806 0.241806 0.766883 Si\n0.000000 0.758194 0.233117 Si\n0.758194 0.000000 0.233117 Si\n0.241806 0.241806 0.233117 Si\n0.000000 0.758194 0.766883 Si\n0.758194 0.000000 0.766883 Si\n",
"nsites": 18,
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"elements": [
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"Si"
],
"chemical_system": "Al-Fe-Mg-Si",
"density": 2.823066705244009,
"density_atomic": 0.059637731015584616,
"volume": 301.82234792427323,
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"formula_full": "Mg3 Al8 Fe1 Si6",
"formula_reduced": "Mg3Al8FeSi6",
"formula_anonymous": "AB3C6D8",
"energy": -75.04383468,
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"updated_at": "2021-11-28T01:37:21.623000Z",
"spacegroup": 189
},
{
"id": "mp-20842",
"created_at": "2022-09-04T14:46:01.230540Z",
"structure_string": "Nd2 Mn2 Ge2\n1.0\n4.058102 0.000000 0.000000\n0.000000 4.058102 0.000000\n0.000000 0.000000 7.563034\nNd Mn Ge\n2 2 2\ndirect\n0.500000 0.000000 0.673947 Nd\n0.000000 0.500000 0.326053 Nd\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.800815 Ge\n0.500000 0.000000 0.199185 Ge\n",
"nsites": 6,
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"volume": 124.5494948226241,
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"formula_full": "Nd2 Mn2 Ge2",
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"updated_at": "2021-11-28T01:37:13.641000Z",
"spacegroup": 129
},
{
"id": "mp-1227676",
"created_at": "2022-09-04T14:46:01.233811Z",
"structure_string": "Ba1 Sr1 Co1 W1 O6\n1.0\n4.065593 -4.081967 0.007404\n-4.063830 -4.080167 0.005047\n-0.000292 -4.074806 -4.068440\nBa Sr Co W O\n1 1 1 1 6\ndirect\n0.749252 0.250548 0.500080 Ba\n0.250571 0.749538 0.499962 Sr\n0.500051 0.499936 0.000007 Co\n0.000010 0.999998 0.999998 W\n0.760361 0.760224 0.479476 O\n0.760705 0.760600 0.999930 O\n0.240627 0.759077 0.000164 O\n0.239642 0.239806 0.520500 O\n0.239300 0.239436 0.000058 O\n0.759481 0.240836 0.999825 O\n",
"nsites": 10,
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"elements": [
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"density": 6.924454782108329,
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"volume": 135.18370152504895,
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"formula_full": "Ba1 Sr1 Co1 W1 O6",
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"energy": -79.14747169,
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{
"id": "mp-1236687",
"created_at": "2022-09-04T14:46:01.244179Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n5.107894 -0.593723 -1.515925\n-0.620817 5.712578 0.531163\n0.012784 0.633595 7.489471\nK Li S O F\n2 1 2 4 2\ndirect\n0.646783 0.742172 0.389121 K\n0.186852 0.380609 0.668107 K\n0.662337 0.080914 0.810957 Li\n0.053963 0.265259 0.174154 S\n0.115000 0.799109 0.900141 S\n0.916069 0.928406 0.751870 O\n0.067263 0.447190 0.294855 O\n0.775537 0.151951 0.086679 O\n0.358993 0.809770 0.831077 O\n0.138709 0.022557 0.352251 F\n0.661828 0.361646 0.648195 F\n",
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{
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"structure_string": "Hf6 Sc2\n1.0\n3.215860 -5.570034 0.000000\n3.215860 5.570034 0.000000\n0.000000 0.000000 5.074278\nHf Sc\n6 2\ndirect\n0.166960 0.333920 0.250000 Hf\n0.666080 0.833040 0.250000 Hf\n0.166960 0.833040 0.250000 Hf\n0.833040 0.666080 0.750000 Hf\n0.333920 0.166960 0.750000 Hf\n0.833040 0.166960 0.750000 Hf\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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{
"id": "mp-1211757",
"created_at": "2022-09-04T14:46:01.191931Z",
"structure_string": "K16 Mn4 O16\n1.0\n-4.211983 5.700662 0.804530\n0.084973 -0.036712 9.530090\n8.645702 5.470266 3.219676\nK Mn O\n16 4 16\ndirect\n0.630393 0.376438 0.407173 K\n0.130407 0.376467 0.907155 K\n0.369607 0.623535 0.592843 K\n0.869605 0.623560 0.092826 K\n0.913347 0.157623 0.673481 K\n0.413350 0.157646 0.173498 K\n0.086607 0.842367 0.326477 K\n0.586652 0.842362 0.826527 K\n0.259014 0.029851 0.511744 K\n0.759004 0.029860 0.011741 K\n0.740999 0.970135 0.488263 K\n0.240993 0.970152 0.988251 K\n0.119931 0.435604 0.395033 K\n0.619995 0.435563 0.895015 K\n0.880003 0.564431 0.604987 K\n0.380067 0.564397 0.104969 K\n0.444414 0.248868 0.711736 Mn\n0.055596 0.751133 0.788263 Mn\n0.944398 0.248825 0.211739 Mn\n0.555598 0.751177 0.288265 Mn\n0.129339 0.370381 0.168473 O\n0.629383 0.370445 0.668420 O\n0.870622 0.629562 0.831580 O\n0.370650 0.629622 0.331529 O\n0.796798 0.658260 0.336598 O\n0.296858 0.658208 0.836599 O\n0.203150 0.341785 0.663399 O\n0.703206 0.341738 0.163411 O\n0.937247 0.192760 0.390781 O\n0.437248 0.192818 0.890818 O\n0.062757 0.807184 0.609186 O\n0.562755 0.807241 0.109216 O\n0.034544 0.111459 0.133615 O\n0.534573 0.111456 0.633595 O\n0.965439 0.888543 0.866409 O\n0.465451 0.888547 0.366387 O\n",
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{
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"structure_string": "Ti6 Fe6 Ge6\n1.0\n0.000000 0.000000 6.406376\n7.098061 0.000000 0.000000\n-3.549030 5.493160 -3.203188\nTi Fe Ge\n6 6 6\ndirect\n0.241294 0.476424 0.452848 Ti\n0.788445 0.523576 0.547152 Ti\n0.662661 0.748805 0.997611 Ti\n0.665050 0.251195 0.002389 Ti\n0.853531 0.053517 0.607035 Ti\n0.246496 0.946483 0.392965 Ti\n0.001164 0.000000 0.000000 Fe\n0.001164 0.500000 0.000000 Fe\n0.495379 0.660885 0.246397 Fe\n0.248982 0.339115 0.753603 Fe\n0.248982 0.914488 0.753603 Fe\n0.495379 0.085512 0.246397 Fe\n0.286247 0.281994 0.063988 Ge\n0.222259 0.718006 0.936012 Ge\n0.578530 0.838748 0.665376 Ge\n0.913154 0.161252 0.334624 Ge\n0.913154 0.673372 0.334624 Ge\n0.578530 0.326628 0.665376 Ge\n",
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{
"id": "mp-1196876",
"created_at": "2022-09-04T14:46:01.205548Z",
"structure_string": "Ca4 U8 V8 O68\n1.0\n8.504703 0.000000 0.000000\n0.000000 10.449657 0.000000\n0.000000 0.000000 15.261453\nCa U V O\n4 8 8 68\ndirect\n0.000000 0.330023 0.750000 Ca\n0.500000 0.169977 0.250000 Ca\n0.000000 0.669977 0.250000 Ca\n0.500000 0.830023 0.750000 Ca\n0.473954 0.684181 0.003217 U\n0.026046 0.815819 0.503217 U\n0.973954 0.815819 0.996783 U\n0.526046 0.684181 0.496783 U\n0.526046 0.315819 0.996783 U\n0.973954 0.184181 0.496783 U\n0.026046 0.184181 0.003217 U\n0.473954 0.315819 0.503217 U\n0.353330 0.972821 0.448364 V\n0.146670 0.527179 0.948364 V\n0.853330 0.527179 0.551636 V\n0.646670 0.972821 0.051636 V\n0.646670 0.027179 0.551636 V\n0.853330 0.472821 0.051636 V\n0.146670 0.472821 0.448364 V\n0.353330 0.027179 0.948364 V\n0.384815 0.023305 0.345938 O\n0.115185 0.476695 0.845938 O\n0.884815 0.476695 0.654062 O\n0.615185 0.023305 0.154062 O\n0.615185 0.976695 0.654062 O\n0.884815 0.523305 0.154062 O\n0.115185 0.523305 0.345938 O\n0.384815 0.976695 0.845938 O\n0.259855 0.799166 0.250359 O\n0.240145 0.700834 0.750359 O\n0.759855 0.700834 0.749641 O\n0.740145 0.799166 0.249641 O\n0.740145 0.200834 0.749641 O\n0.759855 0.299166 0.249641 O\n0.240145 0.299166 0.250359 O\n0.259855 0.200834 0.750359 O\n0.222955 0.396754 0.205916 O\n0.277045 0.103246 0.705916 O\n0.722955 0.103246 0.794084 O\n0.777045 0.396754 0.294084 O\n0.777045 0.603246 0.794084 O\n0.722955 0.896754 0.294084 O\n0.277045 0.896754 0.205916 O\n0.222955 0.603246 0.705916 O\n0.000000 0.965900 0.750000 O\n0.500000 0.534100 0.250000 O\n0.000000 0.034100 0.250000 O\n0.500000 0.465900 0.750000 O\n0.425477 0.661410 0.118118 O\n0.074523 0.838590 0.618118 O\n0.925477 0.838590 0.881882 O\n0.574523 0.661410 0.381882 O\n0.574523 0.338590 0.881882 O\n0.925477 0.161410 0.381882 O\n0.074523 0.161410 0.118118 O\n0.425477 0.338590 0.618118 O\n0.517552 0.711321 0.885101 O\n0.982448 0.788679 0.385101 O\n0.017552 0.788679 0.114899 O\n0.482448 0.711321 0.614899 O\n0.482448 0.288679 0.114899 O\n0.017552 0.211321 0.614899 O\n0.982448 0.211321 0.885101 O\n0.517552 0.288679 0.385101 O\n0.435092 0.902093 0.022975 O\n0.064908 0.597907 0.522975 O\n0.935092 0.597907 0.977025 O\n0.564908 0.902093 0.477025 O\n0.564908 0.097907 0.977025 O\n0.935092 0.402093 0.477025 O\n0.064908 0.402093 0.022975 O\n0.435092 0.097907 0.522975 O\n0.347667 0.484368 0.976360 O\n0.152333 0.015632 0.476360 O\n0.847667 0.015632 0.023640 O\n0.652333 0.484368 0.523640 O\n0.652333 0.515632 0.023640 O\n0.847667 0.984368 0.523640 O\n0.152333 0.984368 0.976360 O\n0.347667 0.515632 0.476360 O\n0.203735 0.696870 0.962312 O\n0.296265 0.803130 0.462312 O\n0.703735 0.803130 0.037688 O\n0.796265 0.696870 0.537688 O\n0.796265 0.303130 0.037688 O\n0.703735 0.196870 0.537688 O\n0.296265 0.196870 0.962312 O\n0.203735 0.303130 0.462312 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"U",
"V",
"O"
],
"chemical_system": "Ca-O-U-V",
"density": 4.35859213620677,
"density_atomic": 0.06488220508608271,
"volume": 1356.3040880507324,
"volume_molar": 9.281652422278345,
"formula_full": "Ca4 U8 V8 O68",
"formula_reduced": "CaU2V2O17",
"formula_anonymous": "AB2C2D17",
"energy": -682.41700528,
"energy_per_atom": -7.754738696363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.86900528,
"band_gap": 0.961,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.706000Z",
"spacegroup": 60
}
]
}