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{
"id": "mp-1247381",
"created_at": "2022-09-04T14:40:07.964399Z",
"structure_string": "Li12 Au4 N8\n1.0\n8.155907 0.172127 -0.231787\n-3.514604 6.536580 0.000000\n-9.282606 -4.991094 6.721031\nLi Au N\n12 4 8\ndirect\n0.000000 0.500000 0.405539 Li\n0.000000 0.000000 0.844461 Li\n0.000000 0.500000 0.094461 Li\n0.000000 0.000000 0.155539 Li\n0.581388 0.500000 0.540693 Li\n0.418612 0.500000 0.959307 Li\n0.581388 0.000000 0.290693 Li\n0.418612 0.000000 0.709307 Li\n0.418612 0.918612 0.959307 Li\n0.581388 0.081388 0.540693 Li\n0.418612 0.418612 0.709307 Li\n0.581388 0.581388 0.290693 Li\n0.000000 0.500000 0.625071 Au\n0.000000 0.000000 0.624929 Au\n0.000000 0.500000 0.874929 Au\n0.000000 0.000000 0.375071 Au\n0.265880 0.132940 0.132645 N\n0.734120 0.867060 0.866765 N\n0.265880 0.632940 0.383235 N\n0.734120 0.367060 0.117355 N\n0.000000 0.867060 0.000295 N\n0.000000 0.132940 0.000295 N\n0.000000 0.367060 0.249705 N\n0.000000 0.632940 0.249705 N\n",
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{
"id": "mp-1233691",
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"structure_string": "Ca1 P4 Br12 O4\n1.0\n6.694738 -0.616213 -0.279496\n-0.989045 11.070017 -0.141429\n-0.507480 -0.164153 10.943143\nCa P Br O\n1 4 12 4\ndirect\n0.133879 0.050470 0.039291 Ca\n0.331702 0.338781 0.207802 P\n0.606249 0.686398 0.743093 P\n0.910548 0.188529 0.750007 P\n0.114900 0.792366 0.263915 P\n0.793974 0.654353 0.594833 Br\n0.912486 0.955419 0.246957 Br\n0.300658 0.826224 0.450563 Br\n0.767067 0.140601 0.966151 Br\n0.198357 0.331191 0.382649 Br\n0.803469 0.672403 0.912799 Br\n0.365849 0.523426 0.738374 Br\n0.734100 0.125502 0.562494 Br\n0.169501 0.061589 0.773499 Br\n0.167699 0.449023 0.088807 Br\n0.322023 0.841354 0.070008 Br\n0.636894 0.443756 0.242602 Br\n0.532178 0.803332 0.737046 O\n0.009349 0.319079 0.751285 O\n0.322487 0.213551 0.151534 O\n0.981213 0.670152 0.251436 O\n",
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"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
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},
{
"id": "mp-975601",
"created_at": "2022-09-04T14:42:44.247380Z",
"structure_string": "Pr6 Cl2\n1.0\n3.519465 -6.095893 0.000000\n3.519465 6.095893 0.000000\n0.000000 0.000000 5.687506\nPr Cl\n6 2\ndirect\n0.168470 0.336941 0.250000 Pr\n0.663059 0.831530 0.250000 Pr\n0.168470 0.831530 0.250000 Pr\n0.831530 0.663059 0.750000 Pr\n0.336941 0.168470 0.750000 Pr\n0.831530 0.168470 0.750000 Pr\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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"elements": [
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"volume": 244.04271585254654,
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"formula_full": "Pr6 Cl2",
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"spacegroup": 194
},
{
"id": "mp-727231",
"created_at": "2022-09-04T14:40:31.966345Z",
"structure_string": "Cu4 S16 N4\n1.0\n5.226547 0.000000 0.000000\n0.000000 8.533808 0.000000\n0.000000 0.000000 12.526347\nCu S N\n4 16 4\ndirect\n0.977805 0.642273 0.069543 Cu\n0.522195 0.357727 0.569543 Cu\n0.477805 0.857727 0.930457 Cu\n0.022195 0.142273 0.430457 Cu\n0.623785 0.800039 0.099058 S\n0.876215 0.199961 0.599058 S\n0.123785 0.699961 0.900942 S\n0.376215 0.300039 0.400942 S\n0.366062 0.648343 0.161197 S\n0.133938 0.351657 0.661197 S\n0.866062 0.851657 0.838803 S\n0.633938 0.148343 0.338803 S\n0.456989 0.417385 0.098839 S\n0.043011 0.582615 0.598839 S\n0.956989 0.082615 0.901161 S\n0.543011 0.917385 0.401161 S\n0.833251 0.399515 0.097801 S\n0.666749 0.600485 0.597801 S\n0.333251 0.100485 0.902199 S\n0.166749 0.899515 0.402199 S\n0.844119 0.566328 0.339956 N\n0.655881 0.433672 0.839956 N\n0.344119 0.933672 0.660044 N\n0.155881 0.066328 0.160044 N\n",
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"volume": 558.7044955907899,
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"formula_full": "Cu4 S16 N4",
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"spacegroup": 19
},
{
"id": "mp-571435",
"created_at": "2022-09-04T14:45:53.211667Z",
"structure_string": "Hg4 H20 C6 N2 Cl10\n1.0\n6.386135 0.000000 0.000000\n-1.551545 10.135106 0.000000\n-2.805768 -1.261505 10.677082\nHg H C N Cl\n4 20 6 2 10\ndirect\n0.080182 0.891302 0.164470 Hg\n0.312597 0.128087 0.569116 Hg\n0.687403 0.871913 0.430884 Hg\n0.919818 0.108698 0.835530 Hg\n0.737973 0.404280 0.414821 H\n0.448111 0.271661 0.031698 H\n0.272007 0.642172 0.922527 H\n0.727993 0.357828 0.077473 H\n0.157484 0.720265 0.663536 H\n0.895043 0.449584 0.305920 H\n0.338860 0.805573 0.879256 H\n0.559943 0.492476 0.706799 H\n0.551889 0.728339 0.968302 H\n0.104957 0.550416 0.694080 H\n0.684900 0.555349 0.868948 H\n0.414879 0.454288 0.822193 H\n0.315100 0.444651 0.131052 H\n0.661140 0.194427 0.120744 H\n0.455943 0.279364 0.248802 H\n0.262027 0.595720 0.585179 H\n0.585121 0.545712 0.177807 H\n0.842516 0.279735 0.336464 H\n0.440057 0.507524 0.293201 H\n0.544057 0.720636 0.751198 H\n0.604094 0.288727 0.104624 C\n0.395906 0.711273 0.895376 C\n0.223126 0.627765 0.671900 C\n0.776874 0.372235 0.328100 C\n0.469730 0.470672 0.205067 C\n0.530270 0.529328 0.794933 C\n0.430521 0.651919 0.776285 N\n0.569479 0.348081 0.223715 N\n0.327515 0.329544 0.471203 Cl\n0.005561 0.657172 0.127002 Cl\n0.109825 0.122500 0.152522 Cl\n0.592490 0.913576 0.208781 Cl\n0.672485 0.670456 0.528797 Cl\n0.890175 0.877500 0.847478 Cl\n0.407510 0.086424 0.791219 Cl\n0.994439 0.342828 0.872998 Cl\n0.805958 0.102710 0.559946 Cl\n0.194042 0.897290 0.440054 Cl\n",
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"formula_full": "Hg4 H20 C6 N2 Cl10",
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{
"id": "mp-1207372",
"created_at": "2022-09-04T14:42:49.586351Z",
"structure_string": "Rb1 Er3 O6\n1.0\n5.780732 -7.563063 0.000000\n5.780732 7.563063 0.000000\n0.000000 0.000000 44.586961\nRb Er O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.000000 Er\n0.000000 0.000000 0.231013 O\n0.000000 0.000000 0.768987 O\n0.301140 0.023500 0.000000 O\n0.698860 0.976500 0.000000 O\n0.023500 0.301140 0.000000 O\n0.976500 0.698860 0.000000 O\n",
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"volume": 3898.687463737749,
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"formula_full": "Rb1 Er3 O6",
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{
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{
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"structure_string": "Li2 Cu2 S4\n1.0\n3.374993 0.000000 0.000000\n0.000000 5.965543 0.000000\n0.000000 0.000000 6.654611\nLi Cu S\n2 2 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.184062 0.854059 S\n0.000000 0.315938 0.354059 S\n0.000000 0.684062 0.645941 S\n0.500000 0.815938 0.145941 S\n",
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{
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{
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{
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{
"id": "mp-1102578",
"created_at": "2022-09-04T14:39:27.085413Z",
"structure_string": "Nd3 Ag4 Sn4\n1.0\n-2.351997 3.705859 7.818869\n2.351997 -3.705859 7.818869\n2.351997 3.705859 -7.818869\nNd Ag Sn\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Nd\n0.870380 0.870380 0.000000 Nd\n0.129620 0.129620 0.000000 Nd\n0.474619 0.669979 0.804641 Ag\n0.865338 0.669979 0.195359 Ag\n0.134662 0.330021 0.804641 Ag\n0.525381 0.330021 0.195359 Ag\n0.284986 0.784986 0.500000 Sn\n0.715014 0.215014 0.500000 Sn\n0.805837 0.500000 0.305837 Sn\n0.194163 0.500000 0.694163 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Nd",
"Ag",
"Sn"
],
"chemical_system": "Ag-Nd-Sn",
"density": 8.156665937348976,
"density_atomic": 0.040351817636939784,
"volume": 272.6023422035425,
"volume_molar": 14.924087965958378,
"formula_full": "Nd3 Ag4 Sn4",
"formula_reduced": "Nd3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -47.75927669,
"energy_per_atom": -4.3417524263636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.75927669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.591000Z",
"spacegroup": 71
}
]
}