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{
"id": "mp-1105591",
"created_at": "2022-09-04T14:42:55.881677Z",
"structure_string": "Cd4 N4 Cl12\n1.0\n3.775054 0.000000 0.000000\n0.000000 9.826511 0.000000\n0.000000 0.000000 16.867689\nCd N Cl\n4 4 12\ndirect\n0.750000 0.661551 0.534914 Cd\n0.750000 0.161551 0.965086 Cd\n0.250000 0.338449 0.465086 Cd\n0.250000 0.838449 0.034914 Cd\n0.250000 0.717094 0.737087 N\n0.250000 0.217094 0.762913 N\n0.750000 0.282906 0.262913 N\n0.750000 0.782906 0.237087 N\n0.750000 0.692263 0.761635 Cl\n0.750000 0.192263 0.738365 Cl\n0.250000 0.307737 0.238365 Cl\n0.250000 0.807737 0.261635 Cl\n0.250000 0.491107 0.593861 Cl\n0.250000 0.991107 0.906139 Cl\n0.750000 0.508893 0.406139 Cl\n0.750000 0.008893 0.093861 Cl\n0.250000 0.829622 0.521904 Cl\n0.250000 0.329622 0.978096 Cl\n0.750000 0.170378 0.478096 Cl\n0.750000 0.670378 0.021904 Cl\n",
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{
"id": "mp-1112464",
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"structure_string": "K2 In1 Ag1 Br6\n1.0\n0.000000 5.544669 5.544669\n5.544669 0.000000 5.544669\n5.544669 5.544669 0.000000\nK In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.754783 0.245217 0.245217 Br\n0.245217 0.245217 0.754783 Br\n0.245217 0.754783 0.754783 Br\n0.245217 0.754783 0.245217 Br\n0.754783 0.245217 0.754783 Br\n0.754783 0.754783 0.245217 Br\n",
"nsites": 10,
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"formula_full": "K2 In1 Ag1 Br6",
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"energy": -31.65259975,
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"updated_at": "2021-11-28T01:35:57.678000Z",
"spacegroup": 225
},
{
"id": "mp-19937",
"created_at": "2022-09-04T14:43:12.940350Z",
"structure_string": "Np4 Si4\n1.0\n2.140360 -6.050027 0.000000\n2.140360 6.050027 0.000000\n0.000000 0.000000 6.376022\nNp Si\n4 4\ndirect\n0.272377 0.727623 0.250000 Np\n0.727623 0.272377 0.750000 Np\n0.443927 0.556073 0.750000 Np\n0.556073 0.443927 0.250000 Np\n0.096165 0.903835 0.559337 Si\n0.903835 0.096165 0.440663 Si\n0.096165 0.903835 0.940663 Si\n0.903835 0.096165 0.059337 Si\n",
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"volume": 165.12922455688417,
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"formula_full": "Np4 Si4",
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},
{
"id": "mp-1103391",
"created_at": "2022-09-04T14:42:55.875083Z",
"structure_string": "Tb8 Al4\n1.0\n5.133647 0.000000 0.000000\n0.000000 6.573267 0.000000\n0.000000 0.000000 9.441160\nTb Al\n8 4\ndirect\n0.250000 0.807313 0.928026 Tb\n0.250000 0.307313 0.571974 Tb\n0.750000 0.192687 0.071974 Tb\n0.750000 0.692687 0.428026 Tb\n0.250000 0.972534 0.290731 Tb\n0.250000 0.472534 0.209269 Tb\n0.750000 0.027466 0.709269 Tb\n0.750000 0.527466 0.790731 Tb\n0.250000 0.287363 0.896467 Al\n0.250000 0.787363 0.603533 Al\n0.750000 0.712637 0.103533 Al\n0.750000 0.212637 0.396467 Al\n",
"nsites": 12,
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"elements": [
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"volume": 318.59036200083165,
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"formula_full": "Tb8 Al4",
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"energy": -55.44357810999999,
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"updated_at": "2021-11-28T01:35:57.967000Z",
"spacegroup": 62
},
{
"id": "mp-1173800",
"created_at": "2022-09-04T14:42:55.883316Z",
"structure_string": "Na3 C1 O5\n1.0\n5.579551 -1.258363 0.209293\n1.544495 5.457777 0.424175\n-0.973571 -0.407898 7.190119\nNa C O\n3 1 5\ndirect\n0.189360 0.688540 0.943447 Na\n0.703952 0.187896 0.958941 Na\n0.496878 0.447613 0.516658 Na\n0.689666 0.677124 0.807042 C\n0.353010 0.512431 0.215906 O\n0.526660 0.338784 0.213279 O\n0.471524 0.736404 0.752649 O\n0.779044 0.467888 0.762901 O\n0.818635 0.822052 0.902577 O\n",
"nsites": 9,
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"density": 1.1355861732133352,
"density_atomic": 0.03823399308319114,
"volume": 235.39262510241656,
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"formula_full": "Na3 C1 O5",
"formula_reduced": "Na3CO5",
"formula_anonymous": "AB3C5",
"energy": -50.39468389,
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"updated_at": "2021-11-28T01:35:58.933000Z",
"spacegroup": 1
},
{
"id": "mp-1036461",
"created_at": "2022-09-04T14:42:55.890509Z",
"structure_string": "Mg14 Al1 C1 O16\n1.0\n4.202485 0.000000 0.000000\n0.000000 8.428676 0.000000\n0.000000 0.000000 8.677671\nMg Al C O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.255059 Mg\n0.500000 0.000000 0.744941 Mg\n0.500000 0.500000 0.251882 Mg\n0.500000 0.500000 0.748118 Mg\n0.500000 0.249575 0.000000 Mg\n0.500000 0.246071 0.500000 Mg\n0.500000 0.750425 0.000000 Mg\n0.500000 0.753929 0.500000 Mg\n0.000000 0.244959 0.254360 Mg\n0.000000 0.244959 0.745640 Mg\n0.000000 0.755041 0.254360 Mg\n0.000000 0.755041 0.745640 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.240614 0.000000 O\n0.000000 0.255302 0.500000 O\n0.000000 0.759386 0.000000 O\n0.000000 0.744698 0.500000 O\n0.500000 0.248571 0.250902 O\n0.500000 0.248571 0.749098 O\n0.500000 0.751429 0.250902 O\n0.500000 0.751429 0.749098 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.208425 O\n0.000000 0.000000 0.791575 O\n0.000000 0.500000 0.247023 O\n0.000000 0.500000 0.752977 O\n",
"nsites": 32,
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"elements": [
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"volume": 307.3751207071778,
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"formula_full": "Mg14 Al1 C1 O16",
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"formula_anonymous": "ABC14D16",
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{
"id": "mp-770703",
"created_at": "2022-09-04T14:42:55.908128Z",
"structure_string": "Li4 Sb4 W4 O24\n1.0\n7.333109 0.000000 0.000000\n0.000000 7.333109 0.000000\n0.000000 0.000000 10.321793\nLi Sb W O\n4 4 4 24\ndirect\n0.500000 0.232512 0.000000 Li\n0.767488 0.500000 0.250000 Li\n0.500000 0.767488 0.500000 Li\n0.232512 0.500000 0.750000 Li\n0.500000 0.742400 0.000000 Sb\n0.257600 0.500000 0.250000 Sb\n0.500000 0.257600 0.500000 Sb\n0.742400 0.500000 0.750000 Sb\n0.000000 0.742681 0.000000 W\n0.257319 0.000000 0.250000 W\n0.000000 0.257319 0.500000 W\n0.742681 0.000000 0.750000 W\n0.539452 0.539452 0.875000 O\n0.926584 0.926584 0.875000 O\n0.557271 0.947531 0.879275 O\n0.947531 0.557271 0.870725 O\n0.734117 0.244706 0.817749 O\n0.265883 0.244706 0.182251 O\n0.052469 0.557271 0.129275 O\n0.460548 0.539452 0.125000 O\n0.073416 0.926584 0.125000 O\n0.442729 0.947531 0.120725 O\n0.755294 0.734117 0.067749 O\n0.755294 0.265883 0.432251 O\n0.073416 0.073416 0.375000 O\n0.052469 0.442729 0.370725 O\n0.460548 0.460548 0.375000 O\n0.442729 0.052469 0.379275 O\n0.265883 0.755294 0.317749 O\n0.734117 0.755294 0.682251 O\n0.926584 0.073416 0.625000 O\n0.557271 0.052469 0.620725 O\n0.539452 0.460548 0.625000 O\n0.947531 0.442729 0.629275 O\n0.244706 0.265883 0.567749 O\n0.244706 0.734117 0.932251 O\n",
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"formula_full": "Li4 Sb4 W4 O24",
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{
"id": "mp-1221891",
"created_at": "2022-09-04T14:42:55.910163Z",
"structure_string": "Mn2 Cr1 Ni1 Sb2\n1.0\n7.108222 -2.134250 0.000000\n7.108222 2.134250 0.000000\n6.467411 0.000000 3.640664\nMn Cr Ni Sb\n2 1 1 2\ndirect\n0.000694 0.000694 0.000694 Mn\n0.498866 0.498866 0.498866 Mn\n0.748902 0.748902 0.748902 Cr\n0.251170 0.251170 0.251170 Ni\n0.127320 0.127320 0.127320 Sb\n0.623049 0.623049 0.623049 Sb\n",
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"formula_full": "Mn2 Cr1 Ni1 Sb2",
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{
"id": "mp-1112639",
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{
"id": "mp-1235408",
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"structure_string": "K2 Li1 Nb2 P2 C2 O14\n1.0\n10.206470 -0.290338 0.025998\n-0.190735 6.598160 -0.012933\n0.256356 -0.017423 5.310011\nK Li Nb P C O\n2 1 2 2 2 14\ndirect\n0.224879 0.359852 0.259513 K\n0.768304 0.927412 0.753313 K\n0.052928 0.842030 0.262648 Li\n0.339741 0.764139 0.790393 Nb\n0.653731 0.298984 0.222584 Nb\n0.427735 0.269830 0.729052 P\n0.559965 0.781187 0.287088 P\n0.087785 0.735409 0.693279 C\n0.892269 0.210544 0.267827 C\n0.998313 0.123426 0.289593 O\n0.125492 0.740139 0.927362 O\n0.188785 0.740161 0.519767 O\n0.338737 0.075780 0.796463 O\n0.334112 0.447156 0.776950 O\n0.439087 0.747971 0.127225 O\n0.472209 0.269546 0.446948 O\n0.521806 0.787627 0.571130 O\n0.545429 0.289673 0.897414 O\n0.642806 0.977029 0.210731 O\n0.655119 0.603863 0.238469 O\n0.811231 0.253043 0.461932 O\n0.846693 0.259200 0.049746 O\n0.972843 0.731282 0.622952 O\n",
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{
"id": "mp-1205975",
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"structure_string": "Er3 Mg3 Au3\n1.0\n3.786647 -6.558665 0.000000\n3.786647 6.558665 0.000000\n0.000000 0.000000 4.100597\nEr Mg Au\n3 3 3\ndirect\n0.592330 0.000000 0.000000 Er\n0.000000 0.592330 0.000000 Er\n0.407670 0.407670 0.000000 Er\n0.249986 0.000000 0.500000 Mg\n0.000000 0.249986 0.500000 Mg\n0.750014 0.750014 0.500000 Mg\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.719000Z",
"spacegroup": 189
},
{
"id": "mp-1189889",
"created_at": "2022-09-04T14:42:55.949765Z",
"structure_string": "V2 P2 N2 O12\n1.0\n0.000000 -5.136589 0.000000\n-7.174323 0.000000 0.047817\n-0.104806 0.000000 -8.019622\nV P N O\n2 2 2 12\ndirect\n0.404159 0.696575 0.832006 V\n0.904159 0.303425 0.167994 V\n0.333867 0.570111 0.215283 P\n0.833867 0.429889 0.784717 P\n0.541654 0.142811 0.569450 N\n0.041654 0.857189 0.430550 N\n0.227299 0.623772 0.043988 O\n0.727299 0.376228 0.956012 O\n0.115763 0.436001 0.747780 O\n0.615763 0.563999 0.252220 O\n0.637073 0.820008 0.913559 O\n0.137073 0.179992 0.086441 O\n0.634822 0.542057 0.686022 O\n0.134822 0.457943 0.313978 O\n0.230860 0.839042 0.715976 O\n0.730860 0.160958 0.284024 O\n0.220403 0.847181 0.341863 O\n0.720403 0.152819 0.658137 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"V",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-V",
"density": 2.1564934992577247,
"density_atomic": 0.06090108597601834,
"volume": 295.5612319801333,
"volume_molar": 9.888396345463201,
"formula_full": "V2 P2 N2 O12",
"formula_reduced": "VPNO6",
"formula_anonymous": "ABCD6",
"energy": -134.10602356,
"energy_per_atom": -7.450334642222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.46202356,
"band_gap": 0.7664,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0027153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.241000Z",
"spacegroup": 4
}
]
}