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{
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{
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{
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{
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"structure_string": "Th2 Sb3\n1.0\n10.713802 0.000000 0.000000\n0.000000 10.713802 0.000000\n0.000000 0.000000 35.799754\nTh Sb\n2 3\ndirect\n0.500000 0.500000 0.283463 Th\n0.500000 0.500000 0.716537 Th\n0.500000 0.500000 0.640832 Sb\n0.500000 0.500000 0.359168 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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{
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"structure_string": "Sr4 Se3 S1\n1.0\n14.484520 -2.207445 0.000000\n14.484520 2.207445 0.000000\n14.148105 0.000000 3.808577\nSr Se S\n4 3 1\ndirect\n0.875690 0.875690 0.875690 Sr\n0.124310 0.124310 0.124310 Sr\n0.372872 0.372872 0.372872 Sr\n0.627128 0.627128 0.627128 Sr\n0.251452 0.251452 0.251452 Se\n0.500000 0.500000 0.500000 Se\n0.748548 0.748548 0.748548 Se\n0.000000 0.000000 0.000000 S\n",
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{
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"updated_at": "2021-11-28T01:36:47.882000Z",
"spacegroup": 148
},
{
"id": "mp-1219553",
"created_at": "2022-09-04T14:45:05.167672Z",
"structure_string": "Rb1 B1 H4\n1.0\n0.000000 3.533900 3.533900\n3.533900 0.000000 3.533900\n3.533900 3.533900 0.000000\nRb B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 B\n0.399348 0.399348 0.801957 H\n0.399348 0.801957 0.399348 H\n0.801957 0.399348 0.399348 H\n0.399348 0.399348 0.399348 H\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Rb",
"B",
"H"
],
"chemical_system": "B-H-Rb",
"density": 1.8871350844976256,
"density_atomic": 0.0679764510291233,
"volume": 88.265861326438,
"volume_molar": 8.859157353507499,
"formula_full": "Rb1 B1 H4",
"formula_reduced": "RbBH4",
"formula_anonymous": "ABC4",
"energy": -24.27651279,
"energy_per_atom": -4.046085465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -23.56051279,
"band_gap": 6.0935,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:52.262000Z",
"spacegroup": 216
},
{
"id": "mp-763567",
"created_at": "2022-09-04T14:45:05.203422Z",
"structure_string": "Li4 V4 C8 O24\n1.0\n-6.525321 -0.000117 -0.321740\n2.334664 -0.000018 9.306108\n0.000121 7.966089 -0.000097\nLi V C O\n4 4 8 24\ndirect\n0.060655 0.674457 0.049296 Li\n0.558296 0.175031 0.048393 Li\n0.939089 0.825464 0.549041 Li\n0.442059 0.325041 0.548475 Li\n0.492841 0.507514 0.000341 V\n0.507360 0.992606 0.500017 V\n0.991779 0.008202 0.000626 V\n0.008046 0.491767 0.501014 V\n0.306726 0.442458 0.262925 C\n0.806290 0.943953 0.263368 C\n0.193677 0.556029 0.763734 C\n0.693259 0.057566 0.762637 C\n0.785323 0.433770 0.241635 C\n0.284091 0.933431 0.241448 C\n0.716010 0.566578 0.741796 C\n0.214588 0.066196 0.741259 C\n0.445146 0.568149 0.242716 O\n0.946746 0.068856 0.243720 O\n0.053055 0.431188 0.744147 O\n0.554967 0.931853 0.742316 O\n0.262321 0.357577 0.133334 O\n0.759506 0.859687 0.133587 O\n0.240525 0.640212 0.633875 O\n0.737786 0.142513 0.633157 O\n0.221962 0.400170 0.410982 O\n0.721299 0.901463 0.411449 O\n0.278723 0.598528 0.911774 O\n0.777813 0.099789 0.910770 O\n0.949215 0.549101 0.247974 O\n0.447321 0.049230 0.247162 O\n0.552806 0.450793 0.747565 O\n0.050650 0.950901 0.747570 O\n0.734213 0.362748 0.382863 O\n0.234332 0.862633 0.383072 O\n0.765941 0.637378 0.883390 O\n0.265646 0.137199 0.882495 O\n0.683441 0.389531 0.103262 O\n0.181553 0.888692 0.103556 O\n0.818382 0.611316 0.603840 O\n0.316564 0.110432 0.602935 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.4732968510007893,
"density_atomic": 0.08372409592979177,
"volume": 477.7597124911646,
"volume_molar": 7.192840595197309,
"formula_full": "Li4 V4 C8 O24",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -317.19351968,
"energy_per_atom": -7.929837992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -293.90551968,
"band_gap": 2.1901,
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"is_magnetic": false,
"total_magnetization": 0.0008365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.377000Z",
"spacegroup": 4
}
]
}