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{
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{
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"structure_string": "Mg2 H12 N4 Cl4\n1.0\n-3.761130 4.108685 4.115504\n3.761130 -4.108685 4.115504\n3.761130 4.108685 -4.115504\nMg H N Cl\n2 12 4 4\ndirect\n0.003120 0.753120 0.250000 Mg\n0.996880 0.246880 0.750000 Mg\n0.582209 0.653324 0.928885 H\n0.775561 0.346676 0.428885 H\n0.417791 0.346676 0.071115 H\n0.224439 0.653324 0.571115 H\n0.768513 0.934241 0.050067 H\n0.615826 0.065759 0.334272 H\n0.615826 0.281554 0.550067 H\n0.768513 0.718446 0.834272 H\n0.231487 0.065759 0.949933 H\n0.384174 0.934241 0.665728 H\n0.384174 0.718446 0.449933 H\n0.231487 0.281554 0.165728 H\n0.750218 0.763696 0.986523 N\n0.722827 0.236304 0.486523 N\n0.249782 0.236304 0.013477 N\n0.277173 0.763696 0.513477 N\n0.215184 0.708872 0.993688 Cl\n0.784816 0.291128 0.006312 Cl\n0.784816 0.778505 0.493688 Cl\n0.215184 0.221495 0.506312 Cl\n",
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{
"id": "mp-1078887",
"created_at": "2022-09-04T14:41:29.483864Z",
"structure_string": "Sr2 Mn1 Nb1 O6\n1.0\n-4.028118 -4.028118 0.000000\n-4.028118 0.000000 -4.028118\n0.000000 -4.028118 -4.028118\nSr Mn Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.748567 0.251433 0.251433 O\n0.748567 0.251433 0.748567 O\n0.748567 0.748567 0.251433 O\n0.251433 0.748567 0.748567 O\n0.251433 0.748567 0.251433 O\n0.251433 0.251433 0.748567 O\n",
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"formula_full": "Sr2 Mn1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -81.97523045,
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"spacegroup": 225
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{
"id": "mp-770212",
"created_at": "2022-09-04T14:41:29.511976Z",
"structure_string": "Li24 Ti8 S24 O4\n1.0\n9.035879 0.000000 0.000000\n0.000000 11.539660 0.000000\n0.000000 4.294409 10.973440\nLi Ti S O\n24 8 24 4\ndirect\n0.861045 0.998960 0.896062 Li\n0.638955 0.998960 0.396062 Li\n0.978994 0.911036 0.646042 Li\n0.263786 0.804174 0.935531 Li\n0.521006 0.911036 0.146042 Li\n0.236214 0.804174 0.435531 Li\n0.701490 0.724161 0.575676 Li\n0.058660 0.603326 0.856797 Li\n0.672235 0.546090 0.897034 Li\n0.798510 0.724161 0.075676 Li\n0.441340 0.603326 0.356797 Li\n0.827765 0.546090 0.397034 Li\n0.172235 0.453910 0.602966 Li\n0.558660 0.396674 0.643203 Li\n0.201490 0.275839 0.924324 Li\n0.327765 0.453910 0.102966 Li\n0.941340 0.396674 0.143203 Li\n0.298510 0.275839 0.424324 Li\n0.763786 0.195826 0.564469 Li\n0.478994 0.088964 0.853958 Li\n0.736214 0.195826 0.064469 Li\n0.021006 0.088964 0.353958 Li\n0.361045 0.001040 0.603938 Li\n0.138955 0.001040 0.103938 Li\n0.639481 0.828383 0.790163 Ti\n0.860519 0.828383 0.290163 Ti\n0.390956 0.640991 0.732600 Ti\n0.109044 0.640991 0.232600 Ti\n0.890956 0.359009 0.767400 Ti\n0.609044 0.359009 0.267400 Ti\n0.139481 0.171617 0.709837 Ti\n0.360519 0.171617 0.209837 Ti\n0.642433 0.987016 0.609327 S\n0.531086 0.863928 0.949108 S\n0.857567 0.987016 0.109327 S\n0.968914 0.863928 0.449108 S\n0.874644 0.787572 0.851532 S\n0.231068 0.795176 0.721914 S\n0.625356 0.787572 0.351532 S\n0.268932 0.795176 0.221914 S\n0.380267 0.597188 0.561702 S\n0.341041 0.466575 0.888598 S\n0.841041 0.533425 0.611402 S\n0.119733 0.597188 0.061702 S\n0.880267 0.402812 0.938298 S\n0.158959 0.466575 0.388598 S\n0.658959 0.533425 0.111402 S\n0.619733 0.402812 0.438298 S\n0.731068 0.204824 0.778086 S\n0.374644 0.212428 0.648468 S\n0.768932 0.204824 0.278086 S\n0.125356 0.212428 0.148468 S\n0.031086 0.136072 0.550892 S\n0.142433 0.012984 0.890673 S\n0.468914 0.136072 0.050892 S\n0.357567 0.012984 0.390673 S\n0.585672 0.686058 0.754502 O\n0.914328 0.686058 0.254502 O\n0.085672 0.313942 0.745498 O\n0.414328 0.313942 0.245498 O\n",
"nsites": 60,
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"elements": [
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"density": 2.0071943784899777,
"density_atomic": 0.052437869360871366,
"volume": 1144.211249070532,
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"formula_full": "Li24 Ti8 S24 O4",
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"updated_at": "2021-11-28T01:35:12.647000Z",
"spacegroup": 14
},
{
"id": "mp-11570",
"created_at": "2022-09-04T14:41:29.520857Z",
"structure_string": "Tb1 Sn3\n1.0\n4.726313 0.000000 0.000000\n0.000000 4.726313 0.000000\n0.000000 0.000000 4.726313\nTb Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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"formula_full": "Tb1 Sn3",
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"updated_at": "2021-11-28T01:35:21.959000Z",
"spacegroup": 221
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{
"id": "mp-1209272",
"created_at": "2022-09-04T14:41:29.534369Z",
"structure_string": "Rb4 Dy4 I12\n1.0\n8.229636 0.000000 0.000000\n0.000000 8.726612 0.000000\n0.000000 0.000000 11.982103\nRb Dy I\n4 4 12\ndirect\n0.028005 0.426209 0.250000 Rb\n0.971995 0.573791 0.750000 Rb\n0.528005 0.073791 0.750000 Rb\n0.471995 0.926209 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.298364 0.207162 0.041756 I\n0.701636 0.792838 0.958244 I\n0.798364 0.292838 0.958244 I\n0.701636 0.792838 0.541756 I\n0.201636 0.707162 0.041756 I\n0.298364 0.207162 0.458244 I\n0.201636 0.707162 0.458244 I\n0.798364 0.292838 0.541756 I\n0.586565 0.515296 0.250000 I\n0.413435 0.484704 0.750000 I\n0.086565 0.984704 0.750000 I\n0.913435 0.015296 0.250000 I\n",
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{
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{
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"structure_string": "Ba2 Mg3 Tl2 Co4 O12\n1.0\n-1.895106 1.895106 21.017719\n1.895106 -1.895106 21.017719\n1.895106 1.895106 -21.017719\nBa Mg Tl Co O\n2 3 2 4 12\ndirect\n0.155014 0.155014 0.000000 Ba\n0.844986 0.844986 0.000000 Ba\n0.073128 0.073128 0.000000 Mg\n0.926872 0.926872 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.721831 0.721831 0.000000 Tl\n0.278169 0.278169 0.000000 Tl\n0.534698 0.534698 0.000000 Co\n0.398239 0.398239 0.000000 Co\n0.601761 0.601761 0.000000 Co\n0.465302 0.465302 0.000000 Co\n0.898392 0.398392 0.500000 O\n0.033840 0.533840 0.500000 O\n0.225733 0.225733 0.000000 O\n0.466160 0.966160 0.500000 O\n0.774267 0.774267 0.000000 O\n0.601608 0.101608 0.500000 O\n0.101608 0.601608 0.500000 O\n0.329442 0.329442 0.000000 O\n0.398392 0.898392 0.500000 O\n0.533840 0.033840 0.500000 O\n0.966160 0.466160 0.500000 O\n0.670558 0.670558 0.000000 O\n",
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{
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{
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{
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"volume_molar": 16.190736031493127,
"formula_full": "Dy3 Al1",
"formula_reduced": "Dy3Al",
"formula_anonymous": "AB3",
"energy": -18.30926799,
"energy_per_atom": -4.5773169975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.30926799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.360000Z",
"spacegroup": 221
},
{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.148251316831835,
"density_atomic": 0.08724373400367605,
"volume": 550.182778719415,
"volume_molar": 6.902662785783853,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.10418487,
"energy_per_atom": -7.502170518124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.74018487,
"band_gap": 0.4934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.831000Z",
"spacegroup": 2
}
]
}