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{
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{
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{
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{
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"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.105944 0.000000 0.000000\n0.000000 7.186042 0.000000\n0.000000 3.606162 8.888862\nLi Mn P O\n4 4 8 28\ndirect\n0.526029 0.681209 0.290739 Li\n0.473971 0.318791 0.709261 Li\n0.973971 0.681209 0.790739 Li\n0.026029 0.318791 0.209261 Li\n0.494496 0.254251 0.249020 Mn\n0.005504 0.254251 0.749020 Mn\n0.994496 0.745749 0.250980 Mn\n0.505504 0.745749 0.750980 Mn\n0.791620 0.336247 0.454191 P\n0.735806 0.916938 0.460860 P\n0.208380 0.663753 0.545809 P\n0.291620 0.663753 0.045809 P\n0.764194 0.916938 0.960860 P\n0.264194 0.083062 0.539140 P\n0.235806 0.083062 0.039140 P\n0.708380 0.336247 0.954191 P\n0.885569 0.397048 0.903572 O\n0.925716 0.457620 0.345015 O\n0.422756 0.028535 0.636031 O\n0.690499 0.312048 0.120246 O\n0.309501 0.687952 0.879754 O\n0.574284 0.457620 0.845015 O\n0.169610 0.878223 0.558180 O\n0.358209 0.201013 0.088945 O\n0.141791 0.201013 0.588945 O\n0.190499 0.687952 0.379754 O\n0.703817 0.805271 0.630824 O\n0.114431 0.602952 0.096428 O\n0.074284 0.542380 0.654985 O\n0.669610 0.121777 0.941820 O\n0.614431 0.397048 0.403572 O\n0.077244 0.028535 0.136031 O\n0.330390 0.878223 0.058180 O\n0.922756 0.971465 0.863969 O\n0.809501 0.312048 0.620246 O\n0.641791 0.798987 0.911055 O\n0.830390 0.121777 0.441820 O\n0.858209 0.798987 0.411055 O\n0.577244 0.971465 0.363969 O\n0.385569 0.602952 0.596428 O\n0.796183 0.805271 0.130824 O\n0.296183 0.194729 0.369176 O\n0.425716 0.542380 0.154985 O\n0.203817 0.194729 0.869176 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0252033493791566,
"density_atomic": 0.08497930255407032,
"volume": 517.7731362528403,
"volume_molar": 7.086597064230145,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.98016329,
"energy_per_atom": -7.6813673475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.07216329,
"band_gap": 0.9756,
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"is_magnetic": true,
"total_magnetization": 16.0009321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.922000Z",
"spacegroup": 14
},
{
"id": "mp-23418",
"created_at": "2022-09-04T14:48:30.762904Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n-4.610675 4.610675 4.610675\n4.610675 -4.610675 4.610675\n4.610675 4.610675 -4.610675\nHg S Cl\n6 4 4\ndirect\n0.947326 0.250000 0.197326 Hg\n0.750000 0.302674 0.552674 Hg\n0.197326 0.947326 0.250000 Hg\n0.250000 0.197326 0.947326 Hg\n0.302674 0.552674 0.750000 Hg\n0.552674 0.750000 0.302674 Hg\n0.000000 0.524148 0.500000 S\n0.975852 0.975852 0.975852 S\n0.524148 0.500000 0.000000 S\n0.500000 0.000000 0.524148 S\n0.000000 0.010948 0.500000 Cl\n0.489052 0.489052 0.489052 Cl\n0.500000 0.000000 0.010948 Cl\n0.010948 0.500000 0.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-Hg-S",
"density": 6.241352682279903,
"density_atomic": 0.03570873890676448,
"volume": 392.0608912164051,
"volume_molar": 16.864613381401707,
"formula_full": "Hg6 S4 Cl4",
"formula_reduced": "Hg3(SCl)2",
"formula_anonymous": "A2B2C3",
"energy": -35.65386426,
"energy_per_atom": -2.54670459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.185864259999995,
"band_gap": 1.9398,
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"is_magnetic": false,
"total_magnetization": 0.0074897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.916000Z",
"spacegroup": 199
},
{
"id": "mp-30778",
"created_at": "2022-09-04T14:48:29.250224Z",
"structure_string": "Mg20 Rh8\n1.0\n4.294564 -7.438403 0.000000\n4.294564 7.438403 0.000000\n0.000000 0.000000 8.129303\nMg Rh\n20 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.459928 0.919856 0.250000 Mg\n0.540072 0.459928 0.750000 Mg\n0.919856 0.459928 0.750000 Mg\n0.080144 0.540072 0.250000 Mg\n0.459928 0.540072 0.250000 Mg\n0.540072 0.080144 0.750000 Mg\n0.191822 0.383643 0.937205 Mg\n0.808178 0.191822 0.437205 Mg\n0.383643 0.191822 0.437205 Mg\n0.616357 0.808178 0.937205 Mg\n0.191822 0.808178 0.937205 Mg\n0.808178 0.616357 0.062795 Mg\n0.808178 0.191822 0.062795 Mg\n0.808178 0.616357 0.437205 Mg\n0.383643 0.191822 0.062795 Mg\n0.616357 0.808178 0.562795 Mg\n0.191822 0.383643 0.562795 Mg\n0.191822 0.808178 0.562795 Mg\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n0.121604 0.243208 0.250000 Rh\n0.878396 0.121604 0.750000 Rh\n0.243208 0.121604 0.750000 Rh\n0.756792 0.878396 0.250000 Rh\n0.121604 0.878396 0.250000 Rh\n0.878396 0.756792 0.750000 Rh\n",
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"elements": [
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"Rh"
],
"chemical_system": "Mg-Rh",
"density": 4.186207677664377,
"density_atomic": 0.05391082045952696,
"volume": 519.3762543647566,
"volume_molar": 11.170560397093316,
"formula_full": "Mg20 Rh8",
"formula_reduced": "Mg5Rh2",
"formula_anonymous": "A2B5",
"energy": -101.63147428,
"energy_per_atom": -3.6296955100000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -101.63147428,
"band_gap": 0.0,
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"total_magnetization": 0.0015358,
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"updated_at": "2021-11-28T01:39:53.916000Z",
"spacegroup": 194
}
]
}