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{
"id": "mp-1080457",
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{
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{
"id": "mp-1206199",
"created_at": "2022-09-04T14:46:53.404179Z",
"structure_string": "K3 Ho1 Cl6\n1.0\n0.000000 5.579876 5.579876\n5.579876 0.000000 5.579876\n5.579876 5.579876 0.000000\nK Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ho\n0.765196 0.234804 0.234804 Cl\n0.234804 0.765196 0.765196 Cl\n0.234804 0.765196 0.234804 Cl\n0.765196 0.234804 0.765196 Cl\n0.234804 0.234804 0.765196 Cl\n0.765196 0.765196 0.234804 Cl\n",
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},
{
"id": "mp-1180839",
"created_at": "2022-09-04T14:41:09.858292Z",
"structure_string": "K2 Sn1 N6\n1.0\n0.000000 4.504217 4.504217\n4.504217 0.000000 4.504217\n4.504217 4.504217 0.000000\nK Sn N\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sn\n0.758910 0.758910 0.241090 N\n0.758910 0.241090 0.758910 N\n0.241090 0.758910 0.758910 N\n0.241090 0.241090 0.758910 N\n0.241090 0.758910 0.241090 N\n0.758910 0.241090 0.241090 N\n",
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{
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"created_at": "2022-09-04T14:47:25.558592Z",
"structure_string": "S3 F18\n1.0\n4.866649 0.000000 0.000000\n0.636069 8.171085 0.000000\n0.643958 3.955082 7.170331\nS F\n3 18\ndirect\n0.000000 0.000000 0.000000 S\n0.408903 0.668935 0.668444 S\n0.591097 0.331065 0.331556 S\n0.120301 0.902068 0.202375 F\n0.879699 0.097932 0.797625 F\n0.878246 0.807504 0.043161 F\n0.121754 0.192496 0.956839 F\n0.720819 0.053704 0.080455 F\n0.279181 0.946296 0.919545 F\n0.229451 0.587639 0.859978 F\n0.770549 0.412361 0.140022 F\n0.588037 0.750270 0.476976 F\n0.411963 0.249730 0.523024 F\n0.193549 0.596005 0.584431 F\n0.806451 0.403995 0.415569 F\n0.623721 0.740972 0.752968 F\n0.376279 0.259028 0.247032 F\n0.235968 0.862978 0.594037 F\n0.764032 0.137022 0.405963 F\n0.581118 0.474405 0.742925 F\n0.418882 0.525595 0.257075 F\n",
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{
"id": "mp-768208",
"created_at": "2022-09-04T14:47:06.226900Z",
"structure_string": "Li12 Sb4 S16\n1.0\n7.202517 0.000000 0.000000\n0.000000 9.249648 0.000000\n0.000000 0.000000 10.066112\nLi Sb S\n12 4 16\ndirect\n0.263945 0.048302 0.245215 Li\n0.263945 0.451698 0.245215 Li\n0.012133 0.750000 0.095785 Li\n0.487867 0.250000 0.595785 Li\n0.236055 0.548302 0.745215 Li\n0.236055 0.951698 0.745215 Li\n0.763945 0.048302 0.254785 Li\n0.763945 0.451698 0.254785 Li\n0.512133 0.750000 0.404215 Li\n0.987867 0.250000 0.904215 Li\n0.736055 0.548302 0.754785 Li\n0.736055 0.951698 0.754785 Li\n0.074566 0.750000 0.493544 Sb\n0.425434 0.250000 0.993544 Sb\n0.574566 0.750000 0.006456 Sb\n0.925434 0.250000 0.506456 Sb\n0.852258 0.750000 0.319343 S\n0.215309 0.052922 0.980223 S\n0.215309 0.447078 0.980223 S\n0.981696 0.750000 0.720208 S\n0.518304 0.250000 0.220208 S\n0.284691 0.552922 0.480223 S\n0.284691 0.947078 0.480223 S\n0.647742 0.250000 0.819343 S\n0.352258 0.750000 0.180657 S\n0.715309 0.052922 0.519777 S\n0.715309 0.447078 0.519777 S\n0.481696 0.750000 0.779792 S\n0.018304 0.250000 0.279792 S\n0.784691 0.947078 0.019777 S\n0.784691 0.552922 0.019777 S\n0.147742 0.250000 0.680657 S\n",
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"volume": 670.6119004634451,
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"formula_full": "Li12 Sb4 S16",
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{
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"structure_string": "Nd4 Cu24\n1.0\n10.140190 0.000000 0.000000\n0.000000 5.065300 0.000000\n0.000000 0.159613 8.087983\nNd Cu\n4 24\ndirect\n0.936221 0.257031 0.239353 Nd\n0.436221 0.742969 0.260647 Nd\n0.063779 0.742969 0.760647 Nd\n0.563779 0.257031 0.739353 Nd\n0.307788 0.503729 0.933828 Cu\n0.807788 0.496271 0.566172 Cu\n0.692212 0.496271 0.066172 Cu\n0.192212 0.503729 0.433828 Cu\n0.810582 0.006830 0.562925 Cu\n0.310582 0.993170 0.937075 Cu\n0.189418 0.993170 0.437075 Cu\n0.689418 0.006830 0.062925 Cu\n0.857503 0.245104 0.852662 Cu\n0.357503 0.754896 0.647338 Cu\n0.142497 0.754896 0.147338 Cu\n0.642497 0.245104 0.352662 Cu\n0.244401 0.249602 0.182880 Cu\n0.744401 0.750398 0.317120 Cu\n0.755599 0.750398 0.817120 Cu\n0.255599 0.249602 0.682880 Cu\n0.403242 0.232814 0.437472 Cu\n0.903242 0.767186 0.062528 Cu\n0.596758 0.767186 0.562528 Cu\n0.096758 0.232814 0.937472 Cu\n0.483634 0.249960 0.098771 Cu\n0.983634 0.750040 0.401229 Cu\n0.516366 0.750040 0.901229 Cu\n0.016366 0.249960 0.598771 Cu\n",
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{
"id": "mp-1200870",
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"structure_string": "Te2 As2 H2 Xe2 N2 F22\n1.0\n5.706633 0.000000 0.000000\n0.491589 7.425616 0.000000\n1.194457 0.431471 12.802934\nTe As H Xe N F\n2 2 2 2 2 22\ndirect\n0.276638 0.255153 0.396017 Te\n0.723362 0.744847 0.603983 Te\n0.111015 0.245398 0.852479 As\n0.888985 0.754602 0.147521 As\n0.464888 0.478284 0.262159 H\n0.535112 0.521716 0.737841 H\n0.386096 0.260613 0.121510 Xe\n0.613904 0.739387 0.878490 Xe\n0.493656 0.338452 0.267324 N\n0.506344 0.661548 0.732676 N\n0.104641 0.178857 0.517508 F\n0.895359 0.821143 0.482492 F\n0.991218 0.313723 0.335801 F\n0.008782 0.686277 0.664199 F\n0.272065 0.489677 0.446416 F\n0.727935 0.510323 0.553584 F\n0.286742 0.023982 0.342301 F\n0.713258 0.976018 0.657699 F\n0.553524 0.194608 0.460248 F\n0.446476 0.805392 0.539752 F\n0.342022 0.275121 0.753237 F\n0.657978 0.724879 0.246763 F\n0.096947 0.021475 0.816212 F\n0.903053 0.978525 0.183788 F\n0.896008 0.213049 0.958261 F\n0.103992 0.786951 0.041739 F\n0.894257 0.327722 0.771149 F\n0.105743 0.672278 0.228851 F\n0.148373 0.465431 0.894486 F\n0.851627 0.534569 0.105514 F\n0.335830 0.163353 0.941749 F\n0.664170 0.836647 0.058251 F\n",
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{
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{
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"structure_string": "Mg1 Cl2 O6\n1.0\n3.729397 4.800149 0.000000\n-3.729397 4.800149 0.000000\n0.000000 0.266764 4.448637\nMg Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.313338 0.313338 0.192876 Cl\n0.686662 0.686662 0.807124 Cl\n0.209763 0.209763 0.919070 O\n0.790237 0.790237 0.080930 O\n0.792470 0.178871 0.642053 O\n0.178871 0.792470 0.642053 O\n0.207530 0.821129 0.357947 O\n0.821129 0.207530 0.357947 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 1.9934414883488976,
"density_atomic": 0.056505693395907275,
"volume": 159.275985464712,
"volume_molar": 10.65758226840233,
"formula_full": "Mg1 Cl2 O6",
"formula_reduced": "Mg(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -38.94611329,
"energy_per_atom": -4.327345921111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.98011328999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.056000Z",
"spacegroup": 12
},
{
"id": "mp-621362",
"created_at": "2022-09-04T14:47:20.882745Z",
"structure_string": "Nd3 In3 Au3\n1.0\n3.920650 -6.790765 0.000000\n3.920650 6.790765 0.000000\n0.000000 0.000000 4.221612\nNd In Au\n3 3 3\ndirect\n0.000000 0.587277 0.500000 Nd\n0.587277 0.000000 0.500000 Nd\n0.412723 0.412723 0.500000 Nd\n0.000000 0.251342 0.000000 In\n0.251342 0.000000 0.000000 In\n0.748658 0.748658 0.000000 In\n0.000000 0.000000 0.500000 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"In",
"Au"
],
"chemical_system": "Au-In-Nd",
"density": 10.105909653296694,
"density_atomic": 0.04003662150287594,
"volume": 224.79419247084837,
"volume_molar": 15.041580767666456,
"formula_full": "Nd3 In3 Au3",
"formula_reduced": "NdInAu",
"formula_anonymous": "ABC",
"energy": -38.94578582,
"energy_per_atom": -4.327309535555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.94578582,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0004259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.658000Z",
"spacegroup": 189
}
]
}