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{
"id": "mp-1238813",
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"structure_string": "Li1 Cr2 S4\n1.0\n1.541587 6.735462 0.000000\n-1.541587 6.735462 0.000000\n0.000000 1.987099 5.232184\nLi Cr S\n1 2 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.754821 0.754821 0.193330 Cr\n0.245179 0.245179 0.806670 Cr\n0.376156 0.376156 0.965212 S\n0.623844 0.623844 0.034788 S\n0.847980 0.847980 0.490062 S\n0.152020 0.152020 0.509938 S\n",
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{
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{
"id": "mp-1228101",
"created_at": "2022-09-04T14:39:49.705243Z",
"structure_string": "Ba4 Sr1 Sn5 O15\n1.0\n12.172113 -2.952813 0.000000\n12.172113 2.952813 0.000000\n11.455795 0.000000 5.064011\nBa Sr Sn O\n4 1 5 15\ndirect\n0.399861 0.399861 0.399861 Ba\n0.800006 0.800006 0.800006 Ba\n0.199994 0.199994 0.199994 Ba\n0.600139 0.600139 0.600139 Ba\n0.000000 0.000000 0.000000 Sr\n0.300143 0.300143 0.300143 Sn\n0.500000 0.500000 0.500000 Sn\n0.900173 0.900173 0.900173 Sn\n0.699857 0.699857 0.699857 Sn\n0.099827 0.099827 0.099827 Sn\n0.500000 0.500000 0.000000 O\n0.700100 0.700100 0.199827 O\n0.099580 0.099580 0.602130 O\n0.900420 0.900420 0.397870 O\n0.299900 0.299900 0.800173 O\n0.602130 0.099580 0.099580 O\n0.800173 0.299900 0.299900 O\n0.199827 0.700100 0.700100 O\n0.000000 0.500000 0.500000 O\n0.397870 0.900420 0.900420 O\n0.099580 0.602130 0.099580 O\n0.299900 0.800173 0.299900 O\n0.700100 0.199827 0.700100 O\n0.500000 0.000000 0.500000 O\n0.900420 0.397870 0.900420 O\n",
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{
"id": "mp-1203326",
"created_at": "2022-09-04T14:39:48.695482Z",
"structure_string": "Ga8 Hg12 Cl32\n1.0\n15.728741 0.000000 0.000000\n0.000000 7.409572 0.000000\n0.000000 1.982177 14.746629\nGa Hg Cl\n8 12 32\ndirect\n0.316761 0.600114 0.905109 Ga\n0.816761 0.399886 0.594891 Ga\n0.683239 0.399886 0.094891 Ga\n0.183239 0.600114 0.405109 Ga\n0.897639 0.804893 0.221709 Ga\n0.397639 0.195107 0.278291 Ga\n0.102361 0.195107 0.778291 Ga\n0.602361 0.804893 0.721709 Ga\n0.136897 0.184551 0.108904 Hg\n0.636897 0.815449 0.391096 Hg\n0.863103 0.815449 0.891096 Hg\n0.363103 0.184551 0.608904 Hg\n0.259366 0.007470 0.034775 Hg\n0.759366 0.992530 0.465225 Hg\n0.740634 0.992530 0.965225 Hg\n0.240634 0.007470 0.534775 Hg\n0.024050 0.367205 0.195470 Hg\n0.524050 0.632795 0.304530 Hg\n0.975950 0.632795 0.804530 Hg\n0.475950 0.367205 0.695470 Hg\n0.329614 0.675924 0.759132 Cl\n0.829614 0.324076 0.740868 Cl\n0.670386 0.324076 0.240868 Cl\n0.170386 0.675924 0.259132 Cl\n0.184791 0.594743 0.954092 Cl\n0.684791 0.405257 0.545908 Cl\n0.815209 0.405257 0.045908 Cl\n0.315209 0.594743 0.454092 Cl\n0.379625 0.825136 0.974243 Cl\n0.879625 0.174864 0.525757 Cl\n0.620375 0.174864 0.025757 Cl\n0.120375 0.825136 0.474243 Cl\n0.389060 0.356010 0.954031 Cl\n0.889060 0.643990 0.545969 Cl\n0.610940 0.643990 0.045969 Cl\n0.110940 0.356010 0.454031 Cl\n0.762910 0.845041 0.189700 Cl\n0.262910 0.154959 0.310300 Cl\n0.237090 0.154959 0.810300 Cl\n0.737090 0.845041 0.689700 Cl\n0.914587 0.517180 0.293706 Cl\n0.414587 0.482820 0.206294 Cl\n0.085413 0.482820 0.706294 Cl\n0.585413 0.517180 0.793706 Cl\n0.937400 0.991994 0.315178 Cl\n0.437400 0.008006 0.184822 Cl\n0.062600 0.008006 0.684822 Cl\n0.562600 0.991994 0.815178 Cl\n0.978010 0.822353 0.100232 Cl\n0.478010 0.177647 0.399768 Cl\n0.021990 0.177647 0.899768 Cl\n0.521990 0.822353 0.600232 Cl\n",
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"volume": 1718.6199066472052,
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"formula_full": "Ga8 Hg12 Cl32",
"formula_reduced": "Ga2Hg3Cl8",
"formula_anonymous": "A2B3C8",
"energy": -152.98241083,
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"spacegroup": 14
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{
"id": "mp-862934",
"created_at": "2022-09-04T14:39:49.264582Z",
"structure_string": "Li2 Pm1 Tl1\n1.0\n0.000000 3.492583 3.492583\n3.492583 0.000000 3.492583\n3.492583 3.492583 0.000000\nLi Pm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Tl\n",
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"formula_full": "Li2 Pm1 Tl1",
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"updated_at": "2021-11-28T01:34:41.242000Z",
"spacegroup": 225
},
{
"id": "mp-1014252",
"created_at": "2022-09-04T14:39:48.700850Z",
"structure_string": "Hf6 Zn2 N2\n1.0\n1.658702 -5.643912 0.000000\n1.658702 5.643912 0.000000\n0.000000 0.000000 8.827658\nHf Zn N\n6 2 2\ndirect\n0.627817 0.372183 0.954199 Hf\n0.372183 0.627817 0.454199 Hf\n0.372183 0.627817 0.045801 Hf\n0.627817 0.372183 0.545801 Hf\n0.954745 0.045255 0.750000 Hf\n0.045255 0.954745 0.250000 Hf\n0.254122 0.745878 0.750000 Zn\n0.745878 0.254122 0.250000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"volume": 165.28144345339135,
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"formula_full": "Hf6 Zn2 N2",
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{
"id": "mp-1099294",
"created_at": "2022-09-04T14:39:49.269695Z",
"structure_string": "Mg6 Ni1 B1\n1.0\n4.093296 -5.396285 0.000000\n4.093296 5.396285 0.000000\n0.000000 0.000000 3.546115\nMg Ni B\n6 1 1\ndirect\n0.929575 0.692688 0.500000 Mg\n0.307312 0.070425 0.500000 Mg\n0.846397 0.153603 0.500000 Mg\n0.595912 0.827898 0.000000 Mg\n0.172102 0.404088 0.000000 Mg\n0.619012 0.380988 0.000000 Mg\n0.299263 0.700737 0.500000 Ni\n0.230427 0.769573 0.000000 B\n",
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"formula_full": "Mg6 Ni1 B1",
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{
"id": "mp-1522126",
"created_at": "2022-09-04T14:39:48.467577Z",
"structure_string": "Na1 Nd1 Hf1 Nb1 O6\n1.0\n0.000000 -4.070403 -4.070403\n4.070403 -0.000000 -4.070403\n4.070403 -4.070403 -0.000000\nNa Nd Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748262 0.251738 0.251738 O\n0.251738 0.748262 0.748262 O\n0.748262 0.251738 0.748262 O\n0.251738 0.748262 0.251738 O\n0.748262 0.748262 0.251738 O\n0.251738 0.251738 0.748262 O\n",
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"formula_full": "Na1 Nd1 Hf1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:39:49.280943Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.375383 0.000000 0.000000\n0.000000 11.029449 0.000000\n0.000000 0.000000 13.244943\nBa Br O\n12 8 8\ndirect\n0.250000 0.709945 0.050619 Ba\n0.250000 0.060568 0.076145 Ba\n0.750000 0.864222 0.208912 Ba\n0.250000 0.364222 0.291088 Ba\n0.750000 0.560568 0.423855 Ba\n0.750000 0.209945 0.449381 Ba\n0.250000 0.790055 0.550619 Ba\n0.250000 0.439432 0.576145 Ba\n0.750000 0.635778 0.708912 Ba\n0.250000 0.135778 0.791088 Ba\n0.750000 0.939432 0.923855 Ba\n0.750000 0.290055 0.949381 Ba\n0.750000 0.558231 0.131502 Br\n0.750000 0.185431 0.192349 Br\n0.250000 0.685431 0.307651 Br\n0.250000 0.058231 0.368498 Br\n0.750000 0.941769 0.631502 Br\n0.750000 0.314569 0.692349 Br\n0.250000 0.814569 0.807651 Br\n0.250000 0.441769 0.868498 Br\n0.000375 0.876987 0.073514 O\n0.499625 0.876987 0.073514 O\n0.999625 0.376987 0.426486 O\n0.500375 0.376987 0.426486 O\n0.000375 0.623013 0.573514 O\n0.499625 0.623013 0.573514 O\n0.500375 0.123013 0.926486 O\n0.999625 0.123013 0.926486 O\n",
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{
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"structure_string": "Tm4 Ge4 Pd8\n1.0\n5.601960 0.000000 0.000000\n0.000000 7.179089 0.000000\n0.000000 0.000000 7.256040\nTm Ge Pd\n4 4 8\ndirect\n0.356061 0.750000 0.023244 Tm\n0.143939 0.750000 0.523244 Tm\n0.643939 0.250000 0.976756 Tm\n0.856061 0.250000 0.476756 Tm\n0.639087 0.750000 0.379140 Ge\n0.860913 0.750000 0.879140 Ge\n0.360913 0.250000 0.620860 Ge\n0.139087 0.250000 0.120860 Ge\n0.911999 0.551563 0.184288 Pd\n0.588001 0.948437 0.684288 Pd\n0.088001 0.051563 0.815712 Pd\n0.411999 0.448437 0.315712 Pd\n0.088001 0.448437 0.815712 Pd\n0.411999 0.051563 0.315712 Pd\n0.911999 0.948437 0.184288 Pd\n0.588001 0.551563 0.684288 Pd\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.804000Z",
"spacegroup": 62
},
{
"id": "mp-20987",
"created_at": "2022-09-04T14:39:58.169286Z",
"structure_string": "Y4 Zn4 Sn4\n1.0\n2.255589 -3.906795 0.000000\n2.255589 3.906795 0.000000\n0.000000 0.000000 16.119189\nY Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.750000 Y\n0.666667 0.333333 0.838771 Zn\n0.333333 0.666667 0.338771 Zn\n0.666667 0.333333 0.661229 Zn\n0.333333 0.666667 0.161229 Zn\n0.333333 0.666667 0.613790 Sn\n0.666667 0.333333 0.113790 Sn\n0.666667 0.333333 0.386210 Sn\n0.333333 0.666667 0.886210 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Zn",
"Sn"
],
"chemical_system": "Sn-Y-Zn",
"density": 6.383479846909768,
"density_atomic": 0.04224034646296703,
"volume": 284.08857892585337,
"volume_molar": 14.256845088332156,
"formula_full": "Y4 Zn4 Sn4",
"formula_reduced": "YZnSn",
"formula_anonymous": "ABC",
"energy": -54.21953085,
"energy_per_atom": -4.5182942375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.21953085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0156204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.828000Z",
"spacegroup": 194
}
]
}