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{
"id": "mp-693340",
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"structure_string": "Al4 Zn4 P8 H13 N3 O32\n1.0\n9.002909 0.000000 0.000000\n-1.370540 -9.392761 0.000000\n-1.242302 0.131235 -9.418411\nAl Zn P H N O\n4 4 8 13 3 32\ndirect\n0.064849 0.205720 0.950352 Al\n0.387079 0.569432 0.685672 Al\n0.611669 0.432375 0.310460 Al\n0.889236 0.690306 0.579294 Al\n0.126501 0.317052 0.445822 Zn\n0.448183 0.042577 0.795190 Zn\n0.559051 0.957015 0.207774 Zn\n0.935962 0.779350 0.027641 Zn\n0.094142 0.917514 0.789237 P\n0.036446 0.432234 0.711376 P\n0.472546 0.293114 0.562630 P\n0.584414 0.782695 0.914574 P\n0.411582 0.209436 0.084244 P\n0.547049 0.706895 0.445006 P\n0.956177 0.558043 0.295680 P\n0.918014 0.074971 0.199677 P\n0.255470 0.636447 0.983615 H\n0.175939 0.591616 0.131253 H\n0.147855 0.093432 0.320083 H\n0.270851 0.475368 0.057424 H\n0.369151 0.624951 0.135898 H\n0.623210 0.377225 0.873506 H\n0.719556 0.538016 0.937731 H\n0.778067 0.975872 0.625879 H\n0.675893 0.111361 0.591748 H\n0.813662 0.411501 0.879583 H\n0.736228 0.383353 0.028971 H\n0.769525 0.051781 0.464194 H\n0.869227 0.142075 0.605658 H\n0.268131 0.581934 0.077314 N\n0.722477 0.427072 0.929929 N\n0.773607 0.069491 0.572009 N\n0.102179 0.813270 0.913555 O\n0.016414 0.363614 0.859257 O\n0.036661 0.057316 0.835875 O\n0.006143 0.310456 0.601443 O\n0.052306 0.127688 0.332944 O\n0.089279 0.475373 0.333956 O\n0.196312 0.516581 0.713469 O\n0.244429 0.954457 0.731545 O\n0.250327 0.254825 0.038039 O\n0.322013 0.262440 0.465327 O\n0.410107 0.663265 0.528209 O\n0.461962 0.659970 0.843588 O\n0.467616 0.410728 0.676158 O\n0.485640 0.183170 0.952293 O\n0.600249 0.912867 0.817842 O\n0.541810 0.854618 0.385825 O\n0.520455 0.161794 0.640104 O\n0.399382 0.081850 0.184104 O\n0.532642 0.815417 0.057167 O\n0.538702 0.595337 0.322571 O\n0.505202 0.345338 0.160312 O\n0.601311 0.344049 0.471652 O\n0.693910 0.699653 0.550443 O\n0.733456 0.715789 0.934318 O\n0.769475 0.075515 0.258912 O\n0.801369 0.456944 0.277711 O\n0.920306 0.538288 0.685100 O\n0.971230 0.851089 0.665966 O\n0.951834 0.670652 0.413389 O\n0.958278 0.933517 0.160381 O\n0.982824 0.624955 0.152712 O\n0.937729 0.186252 0.080311 O\n",
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"formula_full": "Al4 Zn4 P8 H13 N3 O32",
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"spacegroup": 1
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{
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"elements": [
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"density_atomic": 0.059891739768262016,
"volume": 116.87755318320971,
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"formula_full": "Ti1 Mo2 S4",
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},
{
"id": "mp-979981",
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"structure_string": "Ac1 Yb1 Ga2\n1.0\n0.000000 3.809474 3.809474\n3.809474 0.000000 3.809474\n3.809474 3.809474 0.000000\nAc Yb Ga\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
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},
{
"id": "mp-1018131",
"created_at": "2022-09-04T14:41:58.912507Z",
"structure_string": "Lu1 Ag2\n1.0\n-1.850888 1.850888 4.555008\n1.850888 -1.850888 4.555008\n1.850888 1.850888 -4.555008\nLu Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666971 0.666971 0.000000 Ag\n0.333029 0.333029 0.000000 Ag\n",
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{
"id": "mp-40484",
"created_at": "2022-09-04T14:41:58.913396Z",
"structure_string": "Na2 Nd6 Ti4 Sb4 O28\n1.0\n7.382235 0.000000 0.000000\n0.000000 7.433277 0.000000\n0.000000 7.367685 10.472835\nNa Nd Ti Sb O\n2 6 4 4 28\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.270553 0.000000 0.750000 Nd\n0.257975 0.500000 0.750000 Nd\n0.742025 0.500000 0.250000 Nd\n0.000000 0.500000 0.000000 Nd\n0.729447 0.000000 0.250000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.762132 0.000000 0.750000 Ti\n0.237868 0.000000 0.250000 Ti\n0.244937 0.500000 0.250000 Sb\n0.755063 0.500000 0.750000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.248619 0.628563 0.872895 O\n0.053308 0.071596 0.122409 O\n0.249899 0.075598 0.924441 O\n0.751381 0.628563 0.372895 O\n0.046266 0.678153 0.122821 O\n0.554865 0.056463 0.630924 O\n0.946692 0.071596 0.622409 O\n0.046266 0.321847 0.377179 O\n0.768199 0.681054 0.819249 O\n0.750101 0.075598 0.424441 O\n0.231801 0.318946 0.180751 O\n0.249899 0.924402 0.575559 O\n0.548997 0.672885 0.627715 O\n0.053308 0.928404 0.377591 O\n0.953734 0.678153 0.622821 O\n0.548997 0.327115 0.872285 O\n0.445135 0.056463 0.130924 O\n0.953734 0.321847 0.877179 O\n0.768199 0.318946 0.680751 O\n0.231801 0.681054 0.319249 O\n0.248619 0.371437 0.627105 O\n0.750101 0.924402 0.075559 O\n0.554865 0.943537 0.869076 O\n0.451003 0.672885 0.127715 O\n0.946692 0.928404 0.877591 O\n0.451003 0.327115 0.372285 O\n0.751381 0.371437 0.127105 O\n0.445135 0.943537 0.369076 O\n",
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"formula_full": "Na2 Nd6 Ti4 Sb4 O28",
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{
"id": "mp-1179674",
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"structure_string": "Re4 O18\n1.0\n5.122169 0.000000 0.000000\n0.000000 8.952580 0.000000\n-1.991117 0.000000 8.403573\nRe O\n4 18\ndirect\n0.862137 0.250000 0.898315 Re\n0.137863 0.750000 0.101685 Re\n0.467326 0.250000 0.449452 Re\n0.532674 0.750000 0.550548 Re\n0.668755 0.250000 0.652400 O\n0.331245 0.750000 0.347600 O\n0.670693 0.250000 0.314171 O\n0.329307 0.750000 0.685829 O\n0.143068 0.250000 0.057775 O\n0.856932 0.750000 0.942225 O\n0.675298 0.405683 0.930752 O\n0.324702 0.905683 0.069248 O\n0.324702 0.594317 0.069248 O\n0.675298 0.094317 0.930752 O\n0.262161 0.407529 0.415966 O\n0.737839 0.907529 0.584034 O\n0.737839 0.592471 0.584034 O\n0.262161 0.092471 0.415966 O\n0.103502 0.367472 0.772455 O\n0.896498 0.867472 0.227545 O\n0.896498 0.632528 0.227545 O\n0.103502 0.132528 0.772455 O\n",
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{
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"created_at": "2022-09-04T14:41:58.917322Z",
"structure_string": "Mg3 Tc1\n1.0\n-2.044881 2.044881 4.251571\n2.044881 -2.044881 4.251571\n2.044881 2.044881 -4.251571\nMg Tc\n3 1\ndirect\n0.500001 0.500001 0.000000 Mg\n0.750001 0.250000 0.500000 Mg\n0.250000 0.750001 0.500000 Mg\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Ba3 Mn3 O9\n1.0\n7.348827 -2.883041 0.000000\n7.348827 2.883041 0.000000\n6.217772 0.000000 4.863794\nBa Mn O\n3 3 9\ndirect\n0.779254 0.779254 0.779254 Ba\n0.220746 0.220746 0.220746 Ba\n0.000000 0.000000 0.000000 Ba\n0.618797 0.618797 0.618797 Mn\n0.381203 0.381203 0.381203 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.294532 0.294532 0.735789 O\n0.735789 0.294532 0.294532 O\n0.294532 0.735789 0.294532 O\n0.264211 0.705468 0.705468 O\n0.705468 0.705468 0.264211 O\n0.705468 0.264211 0.705468 O\n",
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{
"id": "mp-754700",
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"structure_string": "Li4 V3 Fe1 O10\n1.0\n6.695954 0.000000 0.000000\n0.000000 6.695954 0.000000\n0.000000 0.000000 4.653897\nLi V Fe O\n4 3 1 10\ndirect\n0.239049 0.760951 0.000000 Li\n0.760951 0.760951 0.000000 Li\n0.760951 0.239049 0.000000 Li\n0.239049 0.239049 0.000000 Li\n0.500000 0.000000 0.604639 V\n0.000000 0.500000 0.395361 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 Fe\n0.000000 0.770908 0.257357 O\n0.500000 0.000000 0.241697 O\n0.770908 0.000000 0.742643 O\n0.229092 0.000000 0.742643 O\n0.000000 0.229092 0.257357 O\n0.500000 0.292027 0.726372 O\n0.292027 0.500000 0.273628 O\n0.707973 0.500000 0.273628 O\n0.000000 0.500000 0.758303 O\n0.500000 0.707973 0.726372 O\n",
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"formula_full": "Li4 V3 Fe1 O10",
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{
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"structure_string": "Tb12 Ni4 Sn2\n1.0\n-4.734304 -4.904077 5.012041\n-4.734304 4.904077 -5.012041\n4.734304 -4.904077 -5.012041\nTb Ni Sn\n12 4 2\ndirect\n0.705695 0.265069 0.970764 Tb\n0.294305 0.734931 0.029236 Tb\n0.705695 0.734931 0.440626 Tb\n0.294305 0.265069 0.559374 Tb\n0.810500 0.135424 0.324924 Tb\n0.810500 0.485576 0.675076 Tb\n0.189500 0.864576 0.675076 Tb\n0.189500 0.514424 0.324924 Tb\n0.604876 0.786001 0.818875 Tb\n0.967127 0.786001 0.181125 Tb\n0.032873 0.213999 0.818875 Tb\n0.395124 0.213999 0.181125 Tb\n0.851525 0.500000 0.351525 Ni\n0.148475 0.500000 0.648475 Ni\n0.000000 0.121718 0.121718 Ni\n0.000000 0.878282 0.878282 Ni\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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{
"id": "mp-755669",
"created_at": "2022-09-04T14:41:58.930494Z",
"structure_string": "Li4 Al2 Ni2 O8\n1.0\n4.969639 0.000000 0.000000\n0.000000 5.523133 0.000000\n0.000000 0.000000 6.148389\nLi Al Ni O\n4 2 2 8\ndirect\n0.993150 0.334991 0.250464 Li\n0.493150 0.665009 0.249536 Li\n0.993150 0.334991 0.749536 Li\n0.493150 0.665009 0.750464 Li\n0.498130 0.161954 0.000000 Al\n0.998130 0.838046 0.500000 Al\n0.996370 0.833806 0.000000 Ni\n0.496370 0.166194 0.500000 Ni\n0.857511 0.147027 0.000000 O\n0.371679 0.860068 0.000000 O\n0.894989 0.680948 0.259672 O\n0.394989 0.319052 0.240328 O\n0.871679 0.139932 0.500000 O\n0.357511 0.852973 0.500000 O\n0.394989 0.319052 0.759672 O\n0.894989 0.680948 0.740328 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.2186222765748407,
"density_atomic": 0.09480872411328457,
"volume": 168.7608408365669,
"volume_molar": 6.351884614336013,
"formula_full": "Li4 Al2 Ni2 O8",
"formula_reduced": "Li2AlNiO4",
"formula_anonymous": "ABC2D4",
"energy": -101.46346382,
"energy_per_atom": -6.34146648875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.88546382,
"band_gap": 0.9184,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.911000Z",
"spacegroup": 31
},
{
"id": "mp-1228175",
"created_at": "2022-09-04T14:41:58.413027Z",
"structure_string": "Ba10 Li2 Mo4 N14 Cl4\n1.0\n0.000000 -6.143352 0.000000\n-11.215575 0.000000 1.100063\n-0.011652 0.000000 -11.384115\nBa Li Mo N Cl\n10 2 4 14 4\ndirect\n0.750000 0.017612 0.368576 Ba\n0.250000 0.982388 0.631424 Ba\n0.750000 0.375080 0.439010 Ba\n0.250000 0.624920 0.560990 Ba\n0.750000 0.806161 0.884188 Ba\n0.250000 0.193839 0.115812 Ba\n0.750000 0.203310 0.702283 Ba\n0.250000 0.796690 0.297717 Ba\n0.750000 0.504082 0.121479 Ba\n0.250000 0.495918 0.878521 Ba\n0.750000 0.670465 0.374551 Li\n0.250000 0.329535 0.625449 Li\n0.750000 0.824967 0.585454 Mo\n0.250000 0.175033 0.414546 Mo\n0.750000 0.527412 0.725731 Mo\n0.250000 0.472588 0.274269 Mo\n0.504494 0.441288 0.674164 N\n0.004494 0.558712 0.325836 N\n0.495506 0.558712 0.325836 N\n0.995506 0.441288 0.674164 N\n0.750000 0.680111 0.662754 N\n0.250000 0.319889 0.337246 N\n0.750000 0.951107 0.704438 N\n0.250000 0.048893 0.295562 N\n0.507431 0.831353 0.489018 N\n0.007431 0.168647 0.510982 N\n0.492569 0.168647 0.510982 N\n0.992569 0.831353 0.489018 N\n0.750000 0.561786 0.890150 N\n0.250000 0.438214 0.109850 N\n0.750000 0.794596 0.166948 Cl\n0.250000 0.205404 0.833052 Cl\n0.750000 0.211220 0.142197 Cl\n0.250000 0.788780 0.857803 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Mo",
"N",
"Cl"
],
"chemical_system": "Ba-Cl-Li-Mo-N",
"density": 4.463939917696917,
"density_atomic": 0.043342015336113156,
"volume": 784.4582153444705,
"volume_molar": 13.894464097478803,
"formula_full": "Ba10 Li2 Mo4 N14 Cl4",
"formula_reduced": "Ba5LiMo2N7Cl2",
"formula_anonymous": "AB2C2D5E7",
"energy": -237.0064975,
"energy_per_atom": -6.970779338235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.4964975,
"band_gap": 2.3448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.998000Z",
"spacegroup": 11
}
]
}