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{
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{
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{
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"structure_string": "Cu4 Se4 O20\n1.0\n5.184105 0.000000 0.000000\n0.000000 8.173263 0.000000\n0.000000 0.000000 9.883529\nCu Se O\n4 4 20\ndirect\n0.276359 0.531791 0.575685 Cu\n0.723641 0.031791 0.924315 Cu\n0.776359 0.968209 0.424315 Cu\n0.223641 0.468209 0.075685 Cu\n0.451792 0.671079 0.841034 Se\n0.548208 0.171079 0.658966 Se\n0.951792 0.828921 0.158966 Se\n0.048208 0.328921 0.341034 Se\n0.992909 0.478140 0.459607 O\n0.007091 0.978140 0.040393 O\n0.492909 0.021860 0.540393 O\n0.507091 0.521860 0.959607 O\n0.317655 0.311741 0.627905 O\n0.682345 0.811741 0.872095 O\n0.817655 0.188259 0.372095 O\n0.182345 0.688259 0.127905 O\n0.557785 0.593491 0.689338 O\n0.442215 0.093491 0.810662 O\n0.057785 0.906509 0.310662 O\n0.942215 0.406509 0.189338 O\n0.201495 0.738857 0.540651 O\n0.798505 0.238857 0.959349 O\n0.701495 0.761143 0.459349 O\n0.298505 0.261143 0.040651 O\n0.145943 0.714767 0.829727 O\n0.854057 0.214767 0.670273 O\n0.645943 0.785233 0.170273 O\n0.354057 0.285233 0.329727 O\n",
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"formula_full": "Cu4 Se4 O20",
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{
"id": "mp-1102589",
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"structure_string": "Sr4 Ni4 Ge4\n1.0\n0.000000 -4.186493 0.000000\n-5.745396 0.000000 0.000000\n0.000000 0.000000 -11.400128\nSr Ni Ge\n4 4 4\ndirect\n0.750000 0.380349 0.856380 Sr\n0.750000 0.880349 0.643620 Sr\n0.250000 0.619651 0.143620 Sr\n0.250000 0.119651 0.356380 Sr\n0.750000 0.400001 0.543599 Ni\n0.750000 0.900001 0.956401 Ni\n0.250000 0.599999 0.456401 Ni\n0.250000 0.099999 0.043599 Ni\n0.750000 0.135066 0.128369 Ge\n0.750000 0.635066 0.371631 Ge\n0.250000 0.864934 0.871631 Ge\n0.250000 0.364934 0.628369 Ge\n",
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"volume": 274.2079643446966,
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{
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{
"id": "mp-1044536",
"created_at": "2022-09-04T14:45:35.242560Z",
"structure_string": "Pr2 Mg2 Fe4 O12\n1.0\n5.319516 0.000000 0.000000\n0.000000 5.483774 0.000000\n0.000000 0.000000 7.695798\nPr Mg Fe O\n2 2 4 12\ndirect\n0.010322 0.706733 0.000000 Pr\n0.510322 0.293267 0.500000 Pr\n0.476885 0.191267 0.000000 Mg\n0.976885 0.808733 0.500000 Mg\n0.999617 0.248087 0.751527 Fe\n0.999617 0.248087 0.248473 Fe\n0.499617 0.751913 0.251527 Fe\n0.499617 0.751913 0.748473 Fe\n0.081146 0.203269 0.500000 O\n0.222248 0.972963 0.805260 O\n0.222248 0.972963 0.194740 O\n0.308964 0.444292 0.191029 O\n0.308964 0.444292 0.808971 O\n0.369946 0.725014 0.500000 O\n0.581146 0.796731 0.000000 O\n0.722248 0.027037 0.694740 O\n0.722248 0.027037 0.305260 O\n0.808964 0.555708 0.691029 O\n0.808964 0.555708 0.308971 O\n0.869946 0.274986 0.000000 O\n",
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{
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"structure_string": "Y1 Zr2 Ni15\n1.0\n2.388540 -4.137073 0.000000\n2.388540 4.137073 0.000000\n0.000000 0.000000 11.698677\nY Zr Ni\n1 2 15\ndirect\n0.000000 0.000000 0.999845 Y\n0.666667 0.333333 0.334909 Zr\n0.333333 0.666667 0.665581 Zr\n0.830596 0.169404 0.788680 Ni\n0.499245 0.500755 0.128931 Ni\n0.165124 0.834876 0.458710 Ni\n0.830596 0.661192 0.788680 Ni\n0.499245 0.998490 0.128931 Ni\n0.165124 0.330248 0.458710 Ni\n0.666667 0.333333 0.956410 Ni\n0.333333 0.666667 0.291909 Ni\n0.000000 0.000000 0.622844 Ni\n0.338808 0.169404 0.788680 Ni\n0.001510 0.500755 0.128931 Ni\n0.669752 0.834876 0.458710 Ni\n0.000000 0.000000 0.255305 Ni\n0.666667 0.333333 0.583087 Ni\n0.333333 0.666667 0.911147 Ni\n",
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{
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{
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{
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"structure_string": "K8 Li9 Fe4 O16\n1.0\n-5.567580 0.000000 0.000000\n-0.019349 -9.142123 0.000000\n1.583941 0.224839 10.368966\nK Li Fe O\n8 9 4 16\ndirect\n0.172222 0.001854 0.876452 K\n0.101824 0.718729 0.373927 K\n0.362479 0.516769 0.644443 K\n0.355846 0.268293 0.122967 K\n0.648867 0.736968 0.873508 K\n0.628552 0.492930 0.352725 K\n0.892762 0.271337 0.619613 K\n0.836976 0.000351 0.143043 K\n0.075912 0.757608 0.702694 Li\n0.162802 0.985163 0.560418 Li\n0.277569 0.492202 0.925432 Li\n0.410416 0.255332 0.804262 Li\n0.413565 0.966852 0.304217 Li\n0.594631 0.023414 0.704536 Li\n0.582525 0.740718 0.193164 Li\n0.723632 0.508684 0.070618 Li\n0.929379 0.247293 0.303516 Li\n0.175103 0.715137 0.060588 Fe\n0.349289 0.205646 0.448485 Fe\n0.670754 0.801329 0.550527 Fe\n0.824042 0.284252 0.937935 Fe\n0.148317 0.697075 0.879449 O\n0.115635 0.300264 0.873609 O\n0.149182 0.052927 0.380218 O\n0.197450 0.379976 0.418119 O\n0.393321 0.832523 0.628617 O\n0.367081 0.181018 0.624043 O\n0.332798 0.890306 0.125147 O\n0.402244 0.567176 0.114626 O\n0.596791 0.431518 0.878474 O\n0.664154 0.108089 0.878424 O\n0.576651 0.787482 0.375997 O\n0.600880 0.194781 0.355980 O\n0.848189 0.636168 0.579485 O\n0.878250 0.933550 0.644652 O\n0.878055 0.703238 0.121317 O\n0.860853 0.303707 0.119926 O\n",
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{
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"total_magnetization": 2.9967041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.564000Z",
"spacegroup": 123
},
{
"id": "mp-1212670",
"created_at": "2022-09-04T14:45:35.238776Z",
"structure_string": "Ga1 Ge1 Mo4 S8\n1.0\n0.000000 5.308645 5.308645\n5.308645 0.000000 5.308645\n5.308645 5.308645 0.000000\nGa Ge Mo S\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ge\n0.406576 0.406576 0.406576 Mo\n0.406576 0.406576 0.780273 Mo\n0.406576 0.780273 0.406576 Mo\n0.780273 0.406576 0.406576 Mo\n0.127147 0.127147 0.127147 S\n0.127147 0.127147 0.618558 S\n0.127147 0.618558 0.127147 S\n0.618558 0.127147 0.127147 S\n0.624279 0.624279 0.624279 S\n0.624279 0.624279 0.127162 S\n0.624279 0.127162 0.624279 S\n0.127162 0.624279 0.624279 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ga",
"Ge",
"Mo",
"S"
],
"chemical_system": "Ga-Ge-Mo-S",
"density": 4.343419277951663,
"density_atomic": 0.04678934736883399,
"volume": 299.21340619778096,
"volume_molar": 12.870751781443525,
"formula_full": "Ga1 Ge1 Mo4 S8",
"formula_reduced": "GaGe(MoS2)4",
"formula_anonymous": "ABC4D8",
"energy": -92.50541141,
"energy_per_atom": -6.607529386428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.48141141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.747000Z",
"spacegroup": 216
}
]
}