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{
"id": "mp-1080630",
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"structure_string": "Ce16 Se32\n1.0\n-9.344283 9.344283 4.398653\n9.344283 -9.344283 4.398653\n9.344283 9.344283 -4.398653\nCe Se\n16 32\ndirect\n0.505970 0.505421 0.752473 Ce\n0.752948 0.753497 0.247527 Ce\n0.003497 0.255970 0.500549 Ce\n0.755421 0.502948 0.499451 Ce\n0.744030 0.244579 0.747527 Ce\n0.497052 0.996503 0.252473 Ce\n0.246503 0.494030 0.999451 Ce\n0.494579 0.247052 0.000549 Ce\n0.995996 0.998148 0.747292 Ce\n0.250856 0.248704 0.252708 Ce\n0.498704 0.745996 0.497848 Ce\n0.248148 0.000856 0.502152 Ce\n0.254004 0.751852 0.752708 Ce\n0.999144 0.501296 0.247292 Ce\n0.751296 0.004004 0.002152 Ce\n0.001852 0.749144 0.997848 Ce\n0.149043 0.999466 0.904194 Se\n0.095272 0.244849 0.095806 Se\n0.494849 0.899043 0.649577 Se\n0.249466 0.845272 0.350423 Se\n0.100957 0.750534 0.595806 Se\n0.154728 0.505151 0.404194 Se\n0.755151 0.850957 0.850423 Se\n0.000534 0.904728 0.149577 Se\n0.653926 0.498498 0.903404 Se\n0.595094 0.750522 0.096596 Se\n0.000522 0.403926 0.655428 Se\n0.748498 0.345094 0.344572 Se\n0.596074 0.251502 0.596596 Se\n0.654906 0.999478 0.403404 Se\n0.249478 0.346074 0.844572 Se\n0.501502 0.404906 0.155428 Se\n0.846196 0.003027 0.596199 Se\n0.406829 0.249997 0.403801 Se\n0.499997 0.596196 0.343169 Se\n0.253027 0.156829 0.656831 Se\n0.403804 0.746973 0.903801 Se\n0.843171 0.500003 0.096199 Se\n0.750003 0.153804 0.156831 Se\n0.996973 0.593171 0.843169 Se\n0.348306 0.496804 0.593521 Se\n0.903283 0.754785 0.406479 Se\n0.004785 0.098306 0.351502 Se\n0.746804 0.653283 0.648498 Se\n0.901694 0.253196 0.906479 Se\n0.346717 0.995215 0.093521 Se\n0.245215 0.651694 0.148498 Se\n0.503196 0.096717 0.851502 Se\n",
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{
"id": "mp-1103537",
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"structure_string": "Y4 Fe2 C8\n1.0\n0.000000 0.000000 5.043798\n3.744054 4.844095 2.521899\n-3.744054 4.844095 2.521899\nY Fe C\n4 2 8\ndirect\n0.145641 0.196857 0.511862 Y\n0.854359 0.803143 0.488138 Y\n0.645641 0.511862 0.196857 Y\n0.354359 0.488138 0.803143 Y\n0.750000 0.000000 0.000000 Fe\n0.250000 0.000000 0.000000 Fe\n0.371791 0.791510 0.464908 C\n0.628209 0.208490 0.535092 C\n0.871791 0.464908 0.791510 C\n0.128209 0.535092 0.208490 C\n0.423047 0.911550 0.242356 C\n0.576953 0.088450 0.757644 C\n0.923047 0.242356 0.911550 C\n0.076953 0.757644 0.088450 C\n",
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{
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"structure_string": "Gd1 Sn3\n1.0\n4.742978 0.000000 0.000000\n0.000000 4.742978 0.000000\n0.000000 0.000000 4.742978\nGd Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
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},
{
"id": "mp-1080303",
"created_at": "2022-09-04T14:46:55.164487Z",
"structure_string": "Ce4 Se8\n1.0\n7.092327 0.000000 0.000000\n0.000000 6.964640 0.000000\n0.000000 1.542301 6.936206\nCe Se\n4 8\ndirect\n0.552079 0.711990 0.696755 Ce\n0.052079 0.288010 0.803245 Ce\n0.447921 0.288010 0.303245 Ce\n0.947921 0.711990 0.196755 Ce\n0.833668 0.941075 0.831292 Se\n0.333668 0.058925 0.668708 Se\n0.166332 0.058925 0.168708 Se\n0.666332 0.941075 0.331292 Se\n0.256605 0.564494 0.985534 Se\n0.756605 0.435506 0.514466 Se\n0.743395 0.435506 0.014466 Se\n0.243395 0.564494 0.485534 Se\n",
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{
"id": "mp-1234737",
"created_at": "2022-09-04T14:46:57.368908Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.778332 0.016601 1.401496\n-0.092850 7.830074 1.475113\n0.070444 0.166355 10.393276\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.005176 0.508060 0.052283 Ba\n0.488063 0.986461 0.541140 Ba\n0.826609 0.389074 0.755767 Mg\n0.992868 0.991275 0.487667 Mo\n0.023526 0.013029 0.002419 Mo\n0.466102 0.546932 0.248337 Mo\n0.466594 0.451370 0.769218 Mo\n0.819196 0.717621 0.315304 P\n0.272733 0.193814 0.194727 P\n0.164374 0.262083 0.663098 P\n0.775373 0.802290 0.806595 P\n0.725220 0.358004 0.461862 P\n0.638928 0.262625 0.057973 P\n0.246495 0.637165 0.532480 P\n0.387464 0.760990 0.946303 P\n0.959636 0.748600 0.192629 O\n0.212955 0.056442 0.319218 O\n0.017907 0.238611 0.785228 O\n0.803791 0.924308 0.668821 O\n0.634811 0.727081 0.289969 O\n0.270495 0.378209 0.219447 O\n0.344767 0.233461 0.692163 O\n0.817804 0.614079 0.801019 O\n0.832868 0.822593 0.421535 O\n0.175904 0.192296 0.080196 O\n0.141923 0.159478 0.558678 O\n0.857146 0.853291 0.913926 O\n0.851227 0.511271 0.377144 O\n0.476419 0.149293 0.146651 O\n0.415889 0.741950 0.088650 O\n0.277532 0.644966 0.384001 O\n0.621407 0.292820 0.908269 O\n0.703534 0.370442 0.610679 O\n0.333064 0.588165 0.916666 O\n0.408491 0.629656 0.596245 O\n0.643899 0.434129 0.105236 O\n0.129933 0.466820 0.604413 O\n0.258960 0.897508 0.907427 O\n0.145456 0.791571 0.570597 O\n0.802775 0.167421 0.079516 O\n0.812264 0.191048 0.435491 O\n0.564702 0.819994 0.840018 O\n0.552391 0.365374 0.413495 O\n",
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{
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{
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"updated_at": "2021-11-28T01:37:50.437000Z",
"spacegroup": 123
},
{
"id": "mp-1209087",
"created_at": "2022-09-04T14:47:00.253450Z",
"structure_string": "Tb4 P8 O8\n1.0\n-4.567174 4.567174 8.023928\n4.567174 -4.567174 8.023928\n4.567174 4.567174 -8.023928\nTb P O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.625000 0.750000 Tb\n0.875000 0.125000 0.250000 Tb\n0.646698 0.297128 0.349570 P\n0.947558 0.297128 0.650430 P\n0.047128 0.197558 0.150430 P\n0.802442 0.952872 0.849570 P\n0.103302 0.952872 0.150430 P\n0.047128 0.896698 0.849570 P\n0.702872 0.052442 0.349570 P\n0.702872 0.353302 0.650430 P\n0.449081 0.260092 0.188989 O\n0.071104 0.260092 0.811011 O\n0.010092 0.321104 0.311011 O\n0.678896 0.989908 0.688989 O\n0.300919 0.989908 0.311011 O\n0.010092 0.699081 0.688989 O\n0.739908 0.928896 0.188989 O\n0.739908 0.550919 0.811011 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"P",
"O"
],
"chemical_system": "O-P-Tb",
"density": 2.508806364184987,
"density_atomic": 0.029873620937723038,
"volume": 669.4869711875107,
"volume_molar": 20.15872388738627,
"formula_full": "Tb4 P8 O8",
"formula_reduced": "Tb(PO)2",
"formula_anonymous": "AB2C2",
"energy": -132.55219382,
"energy_per_atom": -6.627609691000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.05619382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.695329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.437000Z",
"spacegroup": 141
},
{
"id": "mp-549487",
"created_at": "2022-09-04T14:46:59.472221Z",
"structure_string": "Sr2 Cu1 I2 O2\n1.0\n-2.029621 2.029621 10.342117\n2.029621 -2.029621 10.342117\n2.029621 2.029621 -10.342117\nSr Cu I O\n2 1 2 2\ndirect\n0.418732 0.418732 0.000000 Sr\n0.581268 0.581268 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.166542 0.166542 0.000000 I\n0.833458 0.833458 0.000000 I\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Cu",
"I",
"O"
],
"chemical_system": "Cu-I-O-Sr",
"density": 5.111788396202683,
"density_atomic": 0.0410769989125944,
"volume": 170.4116704069578,
"volume_molar": 14.660615233391805,
"formula_full": "Sr2 Cu1 I2 O2",
"formula_reduced": "Sr2Cu(IO)2",
"formula_anonymous": "AB2C2D2",
"energy": -34.703892069999995,
"energy_per_atom": -4.957698867142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -32.57189207,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0015471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.439000Z",
"spacegroup": 139
}
]
}