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{
"id": "mp-1174167",
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{
"id": "mp-1113632",
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"structure_string": "Rb2 Tl1 Pd1 F6\n1.0\n0.000000 4.602863 4.602863\n4.602863 0.000000 4.602863\n4.602863 4.602863 0.000000\nRb Tl Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n0.771716 0.228284 0.228284 F\n0.228284 0.228284 0.771716 F\n0.228284 0.771716 0.771716 F\n0.228284 0.771716 0.228284 F\n0.771716 0.228284 0.771716 F\n0.771716 0.771716 0.228284 F\n",
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{
"id": "mp-1104413",
"created_at": "2022-09-04T14:44:11.515428Z",
"structure_string": "Eu10 Pt4\n1.0\n3.397575 8.408559 0.000000\n-3.397575 8.408559 0.000000\n0.000000 1.025993 7.764740\nEu Pt\n10 4\ndirect\n0.019030 0.798368 0.420204 Eu\n0.201632 0.980970 0.079796 Eu\n0.980970 0.201632 0.579796 Eu\n0.798368 0.019030 0.920204 Eu\n0.361101 0.203518 0.318220 Eu\n0.796482 0.638899 0.181780 Eu\n0.638899 0.796482 0.681780 Eu\n0.203518 0.361101 0.818220 Eu\n0.578876 0.421124 0.250000 Eu\n0.421124 0.578876 0.750000 Eu\n0.183402 0.597692 0.080708 Pt\n0.402308 0.816598 0.419292 Pt\n0.816598 0.402308 0.919292 Pt\n0.597692 0.183402 0.580708 Pt\n",
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"formula_full": "Eu10 Pt4",
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{
"id": "mp-1228956",
"created_at": "2022-09-04T14:44:11.521636Z",
"structure_string": "Al1 Au4\n1.0\n1.714097 2.424715 0.000000\n-1.714097 2.424715 0.000000\n0.000000 0.967191 10.875026\nAl Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.386944 0.386944 0.821947 Au\n0.801290 0.801290 0.605949 Au\n0.198710 0.198710 0.394051 Au\n0.613056 0.613056 0.178053 Au\n",
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},
{
"id": "mp-1185005",
"created_at": "2022-09-04T14:44:11.529131Z",
"structure_string": "K1 La3\n1.0\n5.456387 0.000000 0.000000\n0.000000 5.456387 0.000000\n0.000000 0.000000 5.456387\nK La\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n",
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"updated_at": "2021-11-28T01:36:36.562000Z",
"spacegroup": 221
},
{
"id": "mp-1522209",
"created_at": "2022-09-04T14:44:11.530121Z",
"structure_string": "K1 Hf1 Nb1 Bi1 O6\n1.0\n0.000000 -4.108067 -4.108067\n4.108067 -0.000000 -4.108067\n4.108067 -4.108067 -0.000000\nK Hf Nb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Bi\n0.746298 0.253702 0.253702 O\n0.253702 0.746298 0.746298 O\n0.746298 0.253702 0.746298 O\n0.253702 0.746298 0.253702 O\n0.746298 0.746298 0.253702 O\n0.253702 0.253702 0.746298 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 138.65723955157347,
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"formula_full": "K1 Hf1 Nb1 Bi1 O6",
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{
"id": "mp-1216830",
"created_at": "2022-09-04T14:44:11.533993Z",
"structure_string": "U2 Be25 Cu1\n1.0\n0.000000 5.127141 5.127141\n5.127141 0.000000 5.127141\n5.127141 5.127141 0.000000\nU Be Cu\n2 25 1\ndirect\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.787193 0.562552 0.212807 Be\n0.212807 0.437448 0.787193 Be\n0.562552 0.787193 0.437448 Be\n0.437448 0.212807 0.562552 Be\n0.302772 0.941262 0.697228 Be\n0.697228 0.058738 0.302772 Be\n0.941262 0.302772 0.058738 Be\n0.058738 0.697228 0.941262 Be\n0.212807 0.787193 0.562552 Be\n0.787193 0.212807 0.437448 Be\n0.437448 0.562552 0.787193 Be\n0.562552 0.437448 0.212807 Be\n0.697228 0.302772 0.941262 Be\n0.302772 0.697228 0.058738 Be\n0.058738 0.941262 0.302772 Be\n0.941262 0.058738 0.697228 Be\n0.562552 0.212807 0.787193 Be\n0.437448 0.787193 0.212807 Be\n0.787193 0.437448 0.562552 Be\n0.212807 0.562552 0.437448 Be\n0.941262 0.697228 0.302772 Be\n0.058738 0.302772 0.697228 Be\n0.302772 0.058738 0.941262 Be\n0.697228 0.941262 0.058738 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n",
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"volume": 269.56020544271894,
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"formula_full": "U2 Be25 Cu1",
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"spacegroup": 202
},
{
"id": "mp-1519191",
"created_at": "2022-09-04T14:44:11.536511Z",
"structure_string": "Ba2 Pr1 W1 O6\n1.0\n-0.000000 -4.360395 -4.360395\n4.360395 -0.000000 -4.360395\n4.360395 -4.360395 0.000000\nBa Pr W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.729826 0.270174 0.270174 O\n0.270174 0.729826 0.729826 O\n0.729826 0.270174 0.729826 O\n0.270174 0.729826 0.270174 O\n0.729826 0.729826 0.270174 O\n0.270174 0.270174 0.729826 O\n",
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{
"id": "mp-1175405",
"created_at": "2022-09-04T14:44:11.516486Z",
"structure_string": "Li9 Co7 O16\n1.0\n-4.953710 0.000000 0.000000\n-0.041511 -5.807859 0.000000\n0.783809 1.438531 9.600809\nLi Co O\n9 7 16\ndirect\n0.869811 0.060586 0.245119 Li\n0.130189 0.939414 0.754881 Li\n0.373547 0.814151 0.244660 Li\n0.871448 0.563357 0.246843 Li\n0.128552 0.436643 0.753157 Li\n0.376013 0.308388 0.244778 Li\n0.626453 0.185849 0.755340 Li\n0.623987 0.691612 0.755222 Li\n0.500000 0.000000 0.000000 Li\n0.000689 0.246052 0.000035 Co\n0.999311 0.753948 0.999965 Co\n0.249724 0.122675 0.501043 Co\n0.750276 0.877325 0.498957 Co\n0.250709 0.627206 0.498791 Co\n0.500000 0.500000 0.000000 Co\n0.749291 0.372794 0.501209 Co\n0.693498 0.297980 0.107236 O\n0.941265 0.152450 0.621118 O\n0.154272 0.026240 0.108483 O\n0.691544 0.756250 0.106524 O\n0.942861 0.658460 0.617155 O\n0.185191 0.525907 0.106782 O\n0.447830 0.405173 0.618469 O\n0.437624 0.908618 0.621727 O\n0.058735 0.847550 0.378882 O\n0.306502 0.702020 0.892764 O\n0.552170 0.594827 0.381531 O\n0.057139 0.341540 0.382845 O\n0.308456 0.243750 0.893476 O\n0.562376 0.091382 0.378273 O\n0.845728 0.973760 0.891517 O\n0.814809 0.474093 0.893218 O\n",
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"formula_full": "Li9 Co7 O16",
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{
"id": "mp-1205392",
"created_at": "2022-09-04T14:44:11.523970Z",
"structure_string": "Ag4 Sb4 S8\n1.0\n2.278384 6.526500 0.000000\n-2.278384 6.526500 0.000000\n0.000000 1.888586 13.168644\nAg Sb S\n4 4 8\ndirect\n0.011192 0.996884 0.254260 Ag\n0.996884 0.011192 0.754260 Ag\n0.517709 0.495800 0.004160 Ag\n0.495800 0.517709 0.504160 Ag\n0.231872 0.289396 0.881611 Sb\n0.289396 0.231872 0.381611 Sb\n0.781523 0.716444 0.134556 Sb\n0.716444 0.781523 0.634556 Sb\n0.495679 0.801428 0.808403 S\n0.801428 0.495679 0.308403 S\n0.505270 0.210710 0.205958 S\n0.210710 0.505270 0.705958 S\n0.305240 0.922206 0.089817 S\n0.922207 0.305240 0.589817 S\n0.717413 0.072834 0.921234 S\n0.072834 0.717413 0.421234 S\n",
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"volume": 391.63213235978674,
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"formula_full": "Ag4 Sb4 S8",
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{
"id": "mp-1208558",
"created_at": "2022-09-04T14:44:11.531389Z",
"structure_string": "Te2 Br12 O16\n1.0\n8.909393 0.000000 0.000000\n0.000000 8.840513 0.000000\n0.000000 8.148114 11.496466\nTe Br O\n2 12 16\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.214645 0.319084 0.857660 Br\n0.785355 0.680916 0.142340 Br\n0.714645 0.680916 0.642340 Br\n0.285355 0.319084 0.357660 Br\n0.306996 0.801251 0.675261 Br\n0.693004 0.198749 0.324739 Br\n0.806996 0.198749 0.824739 Br\n0.193004 0.801251 0.175261 Br\n0.097739 0.835669 0.902820 Br\n0.902261 0.164331 0.097180 Br\n0.597739 0.164331 0.597180 Br\n0.402261 0.835669 0.402820 Br\n0.870657 0.747351 0.679890 O\n0.129343 0.252649 0.320110 O\n0.370657 0.252649 0.820110 O\n0.629343 0.747351 0.179890 O\n0.167381 0.489350 0.570959 O\n0.832619 0.510650 0.429041 O\n0.667381 0.510650 0.929041 O\n0.332619 0.489350 0.070959 O\n0.080729 0.612379 0.564304 O\n0.919271 0.387621 0.435696 O\n0.580729 0.387621 0.935696 O\n0.419271 0.612379 0.064304 O\n0.479695 0.733885 0.965246 O\n0.520305 0.266115 0.034754 O\n0.979695 0.266115 0.534754 O\n0.020305 0.733885 0.465246 O\n",
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"formula_full": "Te2 Br12 O16",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.118000Z",
"spacegroup": 14
},
{
"id": "mp-983585",
"created_at": "2022-09-04T14:44:11.540543Z",
"structure_string": "Al3 Zn1\n1.0\n4.012052 0.000000 0.000000\n0.000000 4.012052 0.000000\n0.000000 0.000000 4.012052\nAl Zn\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Zn"
],
"chemical_system": "Al-Zn",
"density": 3.763161823458562,
"density_atomic": 0.061938449794985743,
"volume": 64.58024075900947,
"volume_molar": 9.722782504136108,
"formula_full": "Al3 Zn1",
"formula_reduced": "Al3Zn",
"formula_anonymous": "AB3",
"energy": -12.39660493,
"energy_per_atom": -3.0991512325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.39660493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.754000Z",
"spacegroup": 221
}
]
}