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{
"id": "mp-1207631",
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{
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},
{
"id": "mp-995205",
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"structure_string": "V1 Mo1\n1.0\n1.349392 -2.337216 0.000000\n1.349392 2.337216 0.000000\n0.000000 0.000000 4.800382\nV Mo\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.500000 Mo\n",
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},
{
"id": "mp-1038012",
"created_at": "2022-09-04T14:40:19.107501Z",
"structure_string": "Sr1 Ca1 Mg30 O32\n1.0\n8.624749 0.000000 0.000000\n0.000000 8.624749 0.000000\n0.000000 0.000000 8.705281\nSr Ca Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257392 0.247914 Mg\n0.000000 0.257392 0.752086 Mg\n0.000000 0.742608 0.247914 Mg\n0.000000 0.742608 0.752086 Mg\n0.500000 0.250564 0.249881 Mg\n0.500000 0.250564 0.750119 Mg\n0.500000 0.749436 0.249881 Mg\n0.500000 0.749436 0.750119 Mg\n0.257392 0.000000 0.247914 Mg\n0.257392 0.000000 0.752086 Mg\n0.250564 0.500000 0.249881 Mg\n0.250564 0.500000 0.750119 Mg\n0.742608 0.000000 0.247914 Mg\n0.742608 0.000000 0.752086 Mg\n0.749436 0.500000 0.249881 Mg\n0.749436 0.500000 0.750119 Mg\n0.253179 0.253179 0.000000 Mg\n0.255095 0.255095 0.500000 Mg\n0.253179 0.746821 0.000000 Mg\n0.255095 0.744905 0.500000 Mg\n0.746821 0.253179 0.000000 Mg\n0.744905 0.255095 0.500000 Mg\n0.746821 0.746821 0.000000 Mg\n0.744905 0.744905 0.500000 Mg\n0.264259 0.000000 0.000000 O\n0.270980 0.000000 0.500000 O\n0.252780 0.500000 0.000000 O\n0.254013 0.500000 0.500000 O\n0.735742 0.000000 0.000000 O\n0.729020 0.000000 0.500000 O\n0.747220 0.500000 0.000000 O\n0.745987 0.500000 0.500000 O\n0.249723 0.249723 0.250184 O\n0.249723 0.249723 0.749816 O\n0.249723 0.750277 0.250184 O\n0.249723 0.750277 0.749816 O\n0.750277 0.249723 0.250184 O\n0.750277 0.249723 0.749816 O\n0.750277 0.750277 0.250184 O\n0.750277 0.750277 0.749816 O\n0.000000 0.000000 0.242657 O\n0.000000 0.000000 0.757343 O\n0.000000 0.500000 0.248288 O\n0.000000 0.500000 0.751712 O\n0.500000 0.000000 0.248288 O\n0.500000 0.000000 0.751712 O\n0.500000 0.500000 0.249593 O\n0.500000 0.500000 0.750407 O\n0.000000 0.264259 0.000000 O\n0.000000 0.270980 0.500000 O\n0.000000 0.735742 0.000000 O\n0.000000 0.729020 0.500000 O\n0.500000 0.252780 0.000000 O\n0.500000 0.254013 0.500000 O\n0.500000 0.747220 0.000000 O\n0.500000 0.745987 0.500000 O\n",
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"O"
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"formula_full": "Sr1 Ca1 Mg30 O32",
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"formula_anonymous": "ABC30D32",
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"spacegroup": 123
},
{
"id": "mp-541709",
"created_at": "2022-09-04T14:40:19.112316Z",
"structure_string": "Nb6 Tl4 Br18\n1.0\n8.438154 5.700363 0.000000\n-8.438154 5.700363 0.000000\n0.000000 4.752894 9.239783\nNb Tl Br\n6 4 18\ndirect\n0.103600 0.103600 0.124721 Nb\n0.896400 0.896400 0.875279 Nb\n0.039075 0.215225 0.864603 Nb\n0.784775 0.960925 0.135397 Nb\n0.960925 0.784775 0.135397 Nb\n0.215225 0.039075 0.864603 Nb\n0.239802 0.550347 0.338907 Tl\n0.449653 0.760198 0.661093 Tl\n0.760198 0.449653 0.661093 Tl\n0.550347 0.239802 0.338907 Tl\n0.315695 0.315695 0.669119 Br\n0.684305 0.684305 0.330881 Br\n0.783500 0.216500 0.000000 Br\n0.216500 0.783500 0.000000 Br\n0.076966 0.861937 0.317943 Br\n0.138063 0.923034 0.682057 Br\n0.923034 0.138063 0.682057 Br\n0.861937 0.076966 0.317943 Br\n0.093081 0.509976 0.676581 Br\n0.490024 0.906919 0.323419 Br\n0.906919 0.490024 0.323419 Br\n0.509976 0.093081 0.676581 Br\n0.171227 0.389712 0.987683 Br\n0.610288 0.828773 0.012317 Br\n0.828773 0.610288 0.012317 Br\n0.389712 0.171227 0.987683 Br\n0.245318 0.245318 0.290824 Br\n0.754682 0.754682 0.709176 Br\n",
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"elements": [
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{
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"structure_string": "Nb1 Ru1\n1.0\n3.062668 0.000000 0.000000\n0.000000 3.062668 0.000000\n0.000000 0.000000 3.449687\nNb Ru\n1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ru\n",
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{
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{
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{
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"structure_string": "Mn4 H4 S2 O12\n1.0\n5.827258 0.023022 2.228914\n1.614019 6.126475 2.648113\n0.024671 -0.005733 6.866630\nMn H S O\n4 4 2 12\ndirect\n0.183205 0.651884 0.847650 Mn\n0.816795 0.348116 0.152350 Mn\n0.316795 0.152350 0.348116 Mn\n0.683205 0.847650 0.651884 Mn\n0.196265 0.044064 0.770231 H\n0.303735 0.229769 0.955936 H\n0.803735 0.955936 0.229769 H\n0.696265 0.770231 0.044064 H\n0.250000 0.688922 0.311078 S\n0.750000 0.311078 0.688922 S\n0.086660 0.684226 0.535019 O\n0.413340 0.464981 0.315774 O\n0.586660 0.535019 0.684226 O\n0.913340 0.315774 0.464981 O\n0.800409 0.681231 0.946005 O\n0.699591 0.053995 0.318769 O\n0.199591 0.318769 0.053995 O\n0.300409 0.946005 0.681231 O\n0.893696 0.247496 0.845952 O\n0.606304 0.154048 0.752504 O\n0.106304 0.752504 0.154048 O\n0.393696 0.845952 0.247496 O\n",
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{
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"id": "mp-23312",
"created_at": "2022-09-04T14:40:19.318223Z",
"structure_string": "Mo4 Br12\n1.0\n6.119478 0.000000 0.000000\n0.000000 7.286045 0.000000\n0.000000 0.000000 12.680266\nMo Br\n4 12\ndirect\n0.728807 0.253027 0.500000 Mo\n0.228807 0.746973 0.000000 Mo\n0.271193 0.253027 0.500000 Mo\n0.771193 0.746973 0.000000 Mo\n0.500000 0.105645 0.647505 Br\n0.000000 0.894355 0.852495 Br\n0.500000 0.105645 0.352495 Br\n0.000000 0.894355 0.147505 Br\n0.000000 0.451010 0.000000 Br\n0.500000 0.548990 0.500000 Br\n0.500000 0.027494 0.000000 Br\n0.000000 0.972506 0.500000 Br\n0.000000 0.392660 0.360472 Br\n0.500000 0.607340 0.139528 Br\n0.000000 0.392660 0.639528 Br\n0.500000 0.607340 0.860472 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"Br"
],
"chemical_system": "Br-Mo",
"density": 3.943335577283174,
"density_atomic": 0.02829993197540512,
"volume": 565.3723837182812,
"volume_molar": 21.279700478551383,
"formula_full": "Mo4 Br12",
"formula_reduced": "MoBr3",
"formula_anonymous": "AB3",
"energy": -78.67840458,
"energy_per_atom": -4.91740028625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.27040458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.160000Z",
"spacegroup": 59
}
]
}