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{
"id": "mp-1184041",
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"structure_string": "Cu1 Sn4 S8\n1.0\n0.000000 5.300720 5.300720\n5.300720 0.000000 5.300720\n5.300720 5.300720 0.000000\nCu Sn S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.121499 0.121499 0.121499 Sn\n0.121499 0.635502 0.121499 Sn\n0.635502 0.121499 0.121499 Sn\n0.121499 0.121499 0.635502 Sn\n0.372927 0.881220 0.372927 S\n0.372927 0.372927 0.881220 S\n0.881220 0.372927 0.372927 S\n0.876109 0.876109 0.876109 S\n0.372927 0.372927 0.372927 S\n0.876109 0.371672 0.876109 S\n0.371672 0.876109 0.876109 S\n0.876109 0.876109 0.371672 S\n",
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{
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"structure_string": "Zn4 Fe12 O28\n1.0\n5.448937 0.000000 0.000000\n0.000000 10.000708 0.000000\n0.000000 0.000000 10.342574\nZn Fe O\n4 12 28\ndirect\n0.392424 0.053347 0.250000 Zn\n0.892424 0.446653 0.750000 Zn\n0.607576 0.946653 0.750000 Zn\n0.107576 0.553347 0.250000 Zn\n0.707824 0.684460 0.969471 Fe\n0.207824 0.815540 0.030529 Fe\n0.292176 0.315540 0.469471 Fe\n0.792176 0.184460 0.530529 Fe\n0.705911 0.768101 0.250000 Fe\n0.205911 0.731899 0.750000 Fe\n0.294089 0.231899 0.750000 Fe\n0.794089 0.268101 0.250000 Fe\n0.207824 0.815540 0.469471 Fe\n0.707824 0.684460 0.530529 Fe\n0.792176 0.184460 0.969471 Fe\n0.292176 0.315540 0.030529 Fe\n0.050777 0.291419 0.876384 O\n0.550777 0.208581 0.123616 O\n0.949223 0.708581 0.376384 O\n0.449223 0.791419 0.623616 O\n0.949223 0.708581 0.123616 O\n0.449223 0.791419 0.876384 O\n0.050777 0.291419 0.623616 O\n0.550777 0.208581 0.376384 O\n0.523409 0.279452 0.884863 O\n0.023409 0.220548 0.115137 O\n0.476591 0.720548 0.384863 O\n0.976591 0.779452 0.615137 O\n0.476591 0.720548 0.115137 O\n0.976591 0.779452 0.884863 O\n0.523409 0.279452 0.615137 O\n0.023409 0.220548 0.384863 O\n0.808488 0.446036 0.250000 O\n0.308488 0.053964 0.750000 O\n0.191512 0.553964 0.750000 O\n0.691512 0.946036 0.250000 O\n0.778304 0.019434 0.599205 O\n0.278304 0.480566 0.400795 O\n0.221696 0.980566 0.099205 O\n0.721696 0.519434 0.900795 O\n0.221696 0.980566 0.400795 O\n0.721696 0.519434 0.599205 O\n0.778304 0.019434 0.900795 O\n0.278304 0.480566 0.099205 O\n",
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},
{
"id": "mp-865308",
"created_at": "2022-09-04T14:47:07.027968Z",
"structure_string": "Be2 Cu1 Rh1\n1.0\n0.000000 2.746635 2.746635\n2.746635 0.000000 2.746635\n2.746635 2.746635 0.000000\nBe Cu Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Be2 Cu1 Rh1",
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{
"id": "mp-753565",
"created_at": "2022-09-04T14:47:15.243370Z",
"structure_string": "Li1 Ti4 V1 O8\n1.0\n5.874834 0.000000 0.000000\n-0.104448 5.903803 0.000000\n-2.856721 -2.975821 4.225533\nLi Ti V O\n1 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 V\n0.224242 0.229267 0.015651 O\n0.300000 0.762296 0.488004 O\n0.251977 0.250990 0.500568 O\n0.245338 0.744954 0.003549 O\n0.754662 0.255046 0.996451 O\n0.748023 0.749010 0.499432 O\n0.700000 0.237704 0.511996 O\n0.775758 0.770733 0.984349 O\n",
"nsites": 14,
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"volume": 146.5578059571534,
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"formula_full": "Li1 Ti4 V1 O8",
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"spacegroup": 2
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{
"id": "mp-1221639",
"created_at": "2022-09-04T14:47:10.290020Z",
"structure_string": "Mn1 Ga1\n1.0\n1.373702 -2.379322 0.000000\n1.373702 2.379322 0.000000\n0.000000 0.000000 4.118838\nMn Ga\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Ga\n",
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{
"id": "mp-541998",
"created_at": "2022-09-04T14:47:06.777656Z",
"structure_string": "K12 Fe8 Se16\n1.0\n7.583272 0.000000 0.000000\n0.000000 11.200500 0.000000\n0.000000 0.000000 12.283984\nK Fe Se\n12 8 16\ndirect\n0.083473 0.250000 0.762730 K\n0.583473 0.250000 0.737270 K\n0.916527 0.750000 0.237270 K\n0.416527 0.750000 0.262730 K\n0.070421 0.427553 0.137083 K\n0.570421 0.072447 0.362917 K\n0.929579 0.927553 0.862917 K\n0.429579 0.572447 0.637083 K\n0.929579 0.572447 0.862917 K\n0.429579 0.927553 0.637083 K\n0.070421 0.072447 0.137083 K\n0.570421 0.427553 0.362917 K\n0.050674 0.367341 0.470519 Fe\n0.550674 0.132659 0.029481 Fe\n0.949326 0.867341 0.529481 Fe\n0.449326 0.632659 0.970519 Fe\n0.949326 0.632659 0.529481 Fe\n0.449326 0.867341 0.970519 Fe\n0.050674 0.132659 0.470519 Fe\n0.550674 0.367341 0.029481 Fe\n0.154009 0.554778 0.391526 Se\n0.654009 0.945222 0.108474 Se\n0.845991 0.054778 0.608474 Se\n0.345991 0.445222 0.891526 Se\n0.845991 0.445222 0.608474 Se\n0.345991 0.054778 0.891526 Se\n0.154009 0.945222 0.391526 Se\n0.654009 0.554778 0.108474 Se\n0.301053 0.250000 0.534074 Se\n0.801053 0.250000 0.965926 Se\n0.698947 0.750000 0.465926 Se\n0.198947 0.750000 0.034074 Se\n0.408353 0.250000 0.167165 Se\n0.908353 0.250000 0.332835 Se\n0.591647 0.750000 0.832835 Se\n0.091647 0.750000 0.667165 Se\n",
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"formula_full": "K12 Fe8 Se16",
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{
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"structure_string": "Mn2 P2\n1.0\n1.669674 -2.891961 0.000000\n1.669674 2.891961 0.000000\n0.000000 0.000000 5.369199\nMn P\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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{
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{
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{
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"structure_string": "Li1 Ti4 V1 O8\n1.0\n5.874834 0.000000 0.000000\n-2.856721 5.168233 0.000000\n-0.104448 -3.399355 4.826932\nLi Ti V O\n1 4 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 V\n0.005025 0.244918 0.739432 O\n0.462296 0.250300 0.261696 O\n0.999013 0.751558 0.747874 O\n0.499616 0.748503 0.247948 O\n0.500384 0.251497 0.752052 O\n0.000987 0.248442 0.252126 O\n0.537704 0.749700 0.738304 O\n0.994975 0.755082 0.260568 O\n",
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"formula_full": "Li1 Ti4 V1 O8",
"formula_reduced": "LiTi4VO8",
"formula_anonymous": "ABC4D8",
"energy": -65.19043611000001,
"energy_per_atom": -4.656459722142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.99443611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.603000Z",
"spacegroup": 2
}
]
}