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{
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{
"id": "mp-1097286",
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"structure_string": "Sc2 Hg1 Pt1\n1.0\n-5.385090 5.922156 8.364363\n5.385090 -5.922156 8.364363\n5.385090 5.922156 -8.364363\nSc Hg Pt\n2 1 1\ndirect\n0.000000 0.218275 0.218275 Sc\n0.000000 0.781725 0.781725 Sc\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1097276",
"created_at": "2022-09-04T14:40:16.802960Z",
"structure_string": "La1 Ag2 Au1\n1.0\n-5.530826 6.240619 8.778548\n5.530826 -6.240619 8.778548\n5.530826 6.240619 -8.778548\nLa Ag Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.262191 0.262191 Ag\n0.000000 0.737809 0.737809 Ag\n0.000000 0.500000 0.500000 Au\n",
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{
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{
"id": "mp-1097129",
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"structure_string": "Li1 Cr1 Rh2\n1.0\n-3.995226 4.708160 7.727764\n3.995226 -4.708160 7.727764\n3.995226 4.708160 -7.727764\nLi Cr Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cr\n0.283400 0.000000 0.283400 Rh\n0.716600 0.000000 0.716600 Rh\n",
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{
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{
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{
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"structure_string": "Li4 B24 H84 N20\n1.0\n8.818279 0.000000 0.000000\n0.000000 9.811894 0.000000\n0.000000 6.426687 16.532126\nLi B H N\n4 24 84 20\ndirect\n0.108947 0.453077 0.144868 Li\n0.608947 0.546923 0.355132 Li\n0.891053 0.546923 0.855132 Li\n0.391053 0.453077 0.644868 Li\n0.412955 0.040190 0.074423 B\n0.912955 0.959810 0.425577 B\n0.587045 0.959810 0.925577 B\n0.087045 0.040190 0.574423 B\n0.586234 0.940670 0.091423 B\n0.086234 0.059330 0.408577 B\n0.413766 0.059330 0.908577 B\n0.913766 0.940670 0.591423 B\n0.583703 0.128593 0.028725 B\n0.083703 0.871407 0.471275 B\n0.416297 0.871407 0.971275 B\n0.916297 0.128593 0.528725 B\n0.411808 0.163553 0.972376 B\n0.911808 0.836447 0.527624 B\n0.588192 0.836447 0.027624 B\n0.088192 0.163553 0.472376 B\n0.307839 0.997402 0.000156 B\n0.807839 0.002598 0.499844 B\n0.692161 0.002598 0.999844 B\n0.192161 0.997402 0.500156 B\n0.415968 0.859597 0.073772 B\n0.915968 0.140403 0.426228 B\n0.584032 0.140403 0.926228 B\n0.084032 0.859597 0.573772 B\n0.397729 0.367437 0.147324 H\n0.897729 0.632563 0.352676 H\n0.602271 0.632563 0.852676 H\n0.102271 0.367437 0.647324 H\n0.377427 0.527437 0.075169 H\n0.877427 0.472563 0.424831 H\n0.622573 0.472563 0.924831 H\n0.122573 0.527437 0.575169 H\n0.339073 0.377212 0.058876 H\n0.839073 0.622788 0.441124 H\n0.660927 0.622788 0.941124 H\n0.160927 0.377212 0.558876 H\n0.100076 0.722339 0.042918 H\n0.600076 0.277661 0.457082 H\n0.899924 0.277661 0.957082 H\n0.399924 0.722339 0.542918 H\n0.984669 0.635490 0.004236 H\n0.484669 0.364510 0.495764 H\n0.015331 0.364510 0.995764 H\n0.515331 0.635490 0.504236 H\n0.924475 0.694131 0.073143 H\n0.424475 0.305869 0.426857 H\n0.075525 0.305869 0.926857 H\n0.575525 0.694131 0.573143 H\n0.016589 0.181943 0.155229 H\n0.516589 0.818057 0.344771 H\n0.983411 0.818057 0.844771 H\n0.483411 0.181943 0.655229 H\n0.858594 0.271607 0.146969 H\n0.358594 0.728393 0.353031 H\n0.141406 0.728393 0.853031 H\n0.641406 0.271607 0.646969 H\n0.953862 0.219107 0.231732 H\n0.453862 0.780893 0.268268 H\n0.046138 0.780893 0.768268 H\n0.546138 0.219107 0.731732 H\n0.110548 0.588603 0.252210 H\n0.610548 0.411397 0.247790 H\n0.889452 0.411397 0.747790 H\n0.389452 0.588603 0.752210 H\n0.107725 0.411223 0.305928 H\n0.607725 0.588777 0.194072 H\n0.892275 0.588777 0.694072 H\n0.392275 0.411223 0.805928 H\n0.263554 0.489265 0.262145 H\n0.763554 0.510735 0.237855 H\n0.736446 0.510735 0.737855 H\n0.236446 0.489265 0.762145 H\n0.432567 0.135780 0.305032 H\n0.932567 0.864220 0.194968 H\n0.567433 0.864220 0.694968 H\n0.067433 0.135780 0.805032 H\n0.617421 0.127578 0.313941 H\n0.117421 0.872422 0.186059 H\n0.382579 0.872422 0.686059 H\n0.882579 0.127578 0.813941 H\n0.536536 0.120096 0.232140 H\n0.036536 0.879904 0.267860 H\n0.463464 0.879904 0.767860 H\n0.963464 0.120096 0.732140 H\n0.350990 0.068626 0.127439 H\n0.850990 0.931374 0.372561 H\n0.649010 0.931374 0.872561 H\n0.149010 0.068626 0.627439 H\n0.647384 0.898819 0.156598 H\n0.147384 0.101181 0.343402 H\n0.352616 0.101181 0.843402 H\n0.852616 0.898819 0.656598 H\n0.643354 0.219826 0.049508 H\n0.143354 0.780174 0.450492 H\n0.356646 0.780174 0.950492 H\n0.856646 0.219826 0.549508 H\n0.348674 0.280433 0.952787 H\n0.848674 0.719567 0.547213 H\n0.651326 0.719567 0.047213 H\n0.151326 0.280433 0.452787 H\n0.171614 0.995666 0.000177 H\n0.671614 0.004334 0.499823 H\n0.828386 0.004334 0.999823 H\n0.328386 0.995666 0.500177 H\n0.355642 0.759836 0.126509 H\n0.855642 0.240164 0.373491 H\n0.644358 0.240164 0.873491 H\n0.144358 0.759836 0.626509 H\n0.328211 0.426475 0.100569 N\n0.828211 0.573525 0.399431 N\n0.671789 0.573525 0.899431 N\n0.171789 0.426475 0.600569 N\n0.015611 0.645298 0.057656 N\n0.515611 0.354702 0.442344 N\n0.984389 0.354702 0.942344 N\n0.484389 0.645298 0.557656 N\n0.966163 0.262554 0.170047 N\n0.466163 0.737446 0.329953 N\n0.033837 0.737446 0.829953 N\n0.533837 0.262554 0.670047 N\n0.148813 0.488537 0.253937 N\n0.648813 0.511463 0.246063 N\n0.851187 0.511463 0.746063 N\n0.351187 0.488537 0.753937 N\n0.531344 0.170252 0.273516 N\n0.031344 0.829748 0.226484 N\n0.468656 0.829748 0.726484 N\n0.968656 0.170252 0.773516 N\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.756921067581138,
"density_atomic": 0.09228020306768271,
"volume": 1430.4259810003332,
"volume_molar": 6.525929245715979,
"formula_full": "Li4 B24 H84 N20",
"formula_reduced": "LiB6H21N5",
"formula_anonymous": "AB5C6D21",
"energy": -674.21342364,
"energy_per_atom": -5.107677451818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -666.99342364,
"band_gap": 4.1975,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.001000Z",
"spacegroup": 14
},
{
"id": "mp-1093541",
"created_at": "2022-09-04T14:43:05.081511Z",
"structure_string": "Ti2 Co1 Ru1\n1.0\n-4.114732 4.838916 7.034728\n4.114732 -4.838916 7.034728\n4.114732 4.838916 -7.034728\nTi Co Ru\n2 1 1\ndirect\n0.000000 0.244222 0.244222 Ti\n0.000000 0.755778 0.755778 Ti\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ru\n",
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"elements": [
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"Co",
"Ru"
],
"chemical_system": "Co-Ru-Ti",
"density": 0.7579595972636911,
"density_atomic": 0.007139421994039257,
"volume": 560.2694452491563,
"volume_molar": 84.35053657043831,
"formula_full": "Ti2 Co1 Ru1",
"formula_reduced": "Ti2CoRu",
"formula_anonymous": "ABC2",
"energy": -20.4426181,
"energy_per_atom": -5.110654525,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0001833,
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"updated_at": "2021-11-28T01:36:04.796000Z",
"spacegroup": 71
}
]
}