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{
"id": "mp-13986",
"created_at": "2022-09-04T14:39:59.105222Z",
"structure_string": "Li4 Pt2 F12\n1.0\n4.735476 0.000000 0.000000\n0.000000 4.735476 0.000000\n0.000000 0.000000 9.326131\nLi Pt F\n4 2 12\ndirect\n0.000000 0.000000 0.336457 Li\n0.500000 0.500000 0.836457 Li\n0.000000 0.000000 0.663543 Li\n0.500000 0.500000 0.163543 Li\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.307705 0.692295 0.660845 F\n0.192295 0.192295 0.839155 F\n0.704890 0.295110 0.000000 F\n0.795110 0.795110 0.500000 F\n0.295110 0.704890 0.000000 F\n0.204890 0.204890 0.500000 F\n0.192295 0.192295 0.160845 F\n0.307705 0.692295 0.339155 F\n0.807705 0.807705 0.839155 F\n0.692295 0.307705 0.660845 F\n0.807705 0.807705 0.160845 F\n0.692295 0.307705 0.339155 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.08606839687866727,
"volume": 209.13599709978382,
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"formula_full": "Li4 Pt2 F12",
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"updated_at": "2021-11-28T01:35:02.738000Z",
"spacegroup": 136
},
{
"id": "mp-568812",
"created_at": "2022-09-04T14:40:04.435408Z",
"structure_string": "Cd4 H64 C16 N8 Cl16\n1.0\n7.483713 0.000000 0.000000\n0.000000 7.596258 0.000000\n0.000000 0.000000 22.707600\nCd H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.193607 0.972442 0.288298 H\n0.008812 0.325445 0.214576 H\n0.835062 0.012295 0.599585 H\n0.496387 0.656292 0.398074 H\n0.317551 0.954464 0.160542 H\n0.508812 0.174555 0.214576 H\n0.996387 0.843708 0.398074 H\n0.497787 0.802316 0.158924 H\n0.502498 0.973471 0.254507 H\n0.491188 0.825445 0.785424 H\n0.335062 0.487705 0.599585 H\n0.693607 0.527558 0.288298 H\n0.002213 0.302316 0.841076 H\n0.991188 0.174555 0.714576 H\n0.306393 0.972442 0.788298 H\n0.003613 0.156292 0.601926 H\n0.806393 0.027558 0.711702 H\n0.693607 0.027558 0.211702 H\n0.003613 0.656292 0.898074 H\n0.497502 0.026529 0.745493 H\n0.182449 0.954464 0.660542 H\n0.966212 0.042129 0.431421 H\n0.193607 0.472442 0.211702 H\n0.317551 0.454464 0.339458 H\n0.497502 0.526529 0.754507 H\n0.966212 0.542129 0.068579 H\n0.033788 0.457871 0.931421 H\n0.664938 0.512295 0.400415 H\n0.491188 0.325445 0.714576 H\n0.497787 0.302316 0.341076 H\n0.503613 0.843708 0.898074 H\n0.164938 0.487705 0.099585 H\n0.164938 0.987705 0.400415 H\n0.806393 0.527558 0.788298 H\n0.502498 0.473471 0.245493 H\n0.997502 0.973471 0.754507 H\n0.466212 0.957871 0.068579 H\n0.502213 0.197684 0.841076 H\n0.466212 0.457871 0.431421 H\n0.502213 0.697684 0.658924 H\n0.533788 0.042129 0.931421 H\n0.033788 0.957871 0.568579 H\n0.835062 0.512295 0.900415 H\n0.682449 0.045536 0.839458 H\n0.817551 0.045536 0.339458 H\n0.997787 0.197684 0.341076 H\n0.008812 0.825445 0.285424 H\n0.817551 0.545536 0.160542 H\n0.182449 0.454464 0.839458 H\n0.533788 0.542129 0.568579 H\n0.002498 0.026529 0.245493 H\n0.002498 0.526529 0.254507 H\n0.664938 0.012295 0.099585 H\n0.496387 0.156292 0.101926 H\n0.503613 0.343708 0.601926 H\n0.682449 0.545536 0.660542 H\n0.335062 0.987705 0.900415 H\n0.991188 0.674555 0.785424 H\n0.996387 0.343708 0.101926 H\n0.508812 0.674555 0.285424 H\n0.306393 0.472442 0.711702 H\n0.002213 0.802316 0.658924 H\n0.997787 0.697684 0.158924 H\n0.997502 0.473471 0.745493 H\n0.547104 0.535016 0.286714 C\n0.047104 0.964984 0.286714 C\n0.047104 0.464984 0.213286 C\n0.952896 0.535016 0.786714 C\n0.963849 0.557118 0.160621 C\n0.036151 0.942882 0.660621 C\n0.452896 0.964984 0.786714 C\n0.963849 0.057118 0.339379 C\n0.952896 0.035016 0.713286 C\n0.452896 0.464984 0.713286 C\n0.536151 0.057118 0.839379 C\n0.463849 0.442882 0.339379 C\n0.547104 0.035016 0.213286 C\n0.463849 0.942882 0.160621 C\n0.036151 0.442882 0.839379 C\n0.536151 0.557118 0.660621 C\n0.526945 0.022076 0.103940 N\n0.973055 0.522076 0.896060 N\n0.526945 0.522076 0.396060 N\n0.473055 0.477924 0.603940 N\n0.473055 0.977924 0.896060 N\n0.973055 0.022076 0.603940 N\n0.026945 0.977924 0.396060 N\n0.026945 0.477924 0.103940 N\n0.028547 0.443802 0.612762 Cl\n0.214435 0.787252 0.516786 Cl\n0.785565 0.212748 0.483214 Cl\n0.285565 0.787252 0.016786 Cl\n0.528547 0.056198 0.612762 Cl\n0.285565 0.287252 0.483214 Cl\n0.785565 0.712748 0.016786 Cl\n0.714435 0.712748 0.516786 Cl\n0.528547 0.556198 0.887238 Cl\n0.971453 0.556198 0.387238 Cl\n0.471453 0.943802 0.387238 Cl\n0.214435 0.287252 0.983214 Cl\n0.471453 0.443802 0.112762 Cl\n0.714435 0.212748 0.983214 Cl\n0.971453 0.056198 0.112762 Cl\n0.028547 0.943802 0.887238 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.7824063850780298,
"density_atomic": 0.08366343456937894,
"volume": 1290.8865211652248,
"volume_molar": 7.198055866336762,
"formula_full": "Cd4 H64 C16 N8 Cl16",
"formula_reduced": "CdH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -526.05014965,
"energy_per_atom": -4.870834718981481,
"energy_above_hull": null,
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"energy_uncorrected": -513.33814965,
"band_gap": 3.3931,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.489000Z",
"spacegroup": 61
},
{
"id": "mp-1032771",
"created_at": "2022-09-04T14:40:06.417020Z",
"structure_string": "Y1 Mg6 Cu1 O8\n1.0\n9.070317 0.000000 0.000000\n0.000000 4.377934 0.000000\n0.000000 0.000000 4.377934\nY Mg Cu O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.274175 0.000000 0.500000 Mg\n0.725825 -0.000000 0.500000 Mg\n0.274175 0.500000 -0.000000 Mg\n0.725825 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Cu\n0.244782 0.000000 -0.000000 O\n0.755218 -0.000000 0.000000 O\n0.250824 0.500000 0.500000 O\n0.749176 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-Mg-O-Y",
"density": 4.071741172327646,
"density_atomic": 0.09203628855559848,
"volume": 173.84447212182522,
"volume_molar": 6.543224259159546,
"formula_full": "Y1 Mg6 Cu1 O8",
"formula_reduced": "YMg6CuO8",
"formula_anonymous": "ABC6D8",
"energy": -104.06195312,
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"updated_at": "2021-11-28T01:34:48.016000Z",
"spacegroup": 123
},
{
"id": "mp-780561",
"created_at": "2022-09-04T14:39:59.109884Z",
"structure_string": "La12 Ga20 O48\n1.0\n-6.389434 6.389434 6.389434\n6.389434 -6.389434 6.389434\n6.389434 6.389434 -6.389434\nLa Ga O\n12 20 48\ndirect\n0.750000 0.125000 0.375000 La\n0.875000 0.625000 0.250000 La\n0.375000 0.125000 0.250000 La\n0.250000 0.375000 0.125000 La\n0.125000 0.250000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.750000 0.125000 La\n0.875000 0.750000 0.625000 La\n0.750000 0.625000 0.875000 La\n0.125000 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.250000 0.125000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.875000 0.125000 0.750000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.375000 0.250000 0.625000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.625000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.000000 0.500000 0.500000 Ga\n0.375000 0.625000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.125000 0.750000 0.875000 Ga\n0.903261 0.021006 0.320903 O\n0.882255 0.403261 0.082359 O\n0.917641 0.299897 0.320903 O\n0.978994 0.679097 0.096739 O\n0.917641 0.117745 0.596739 O\n0.582359 0.179097 0.200103 O\n0.617745 0.417641 0.096739 O\n0.200103 0.117745 0.021006 O\n0.596739 0.179097 0.478994 O\n0.700103 0.679097 0.082359 O\n0.903261 0.382255 0.582359 O\n0.679097 0.082359 0.700103 O\n0.117745 0.021006 0.200103 O\n0.820903 0.521006 0.403261 O\n0.478994 0.382255 0.299897 O\n0.478994 0.596739 0.179097 O\n0.021006 0.200103 0.117745 O\n0.417641 0.096739 0.617745 O\n0.820903 0.799897 0.417641 O\n0.382255 0.299897 0.478994 O\n0.679097 0.096739 0.978994 O\n0.799897 0.417641 0.820903 O\n0.700103 0.521006 0.617745 O\n0.596739 0.917641 0.117745 O\n0.299897 0.478994 0.382255 O\n0.200103 0.582359 0.179097 O\n0.403261 0.082359 0.882255 O\n0.617745 0.700103 0.521006 O\n0.320903 0.903261 0.021006 O\n0.179097 0.200103 0.582359 O\n0.521006 0.403261 0.820903 O\n0.582359 0.903261 0.382255 O\n0.978994 0.799897 0.882255 O\n0.521006 0.617745 0.700103 O\n0.882255 0.978994 0.799897 O\n0.320903 0.917641 0.299897 O\n0.179097 0.478994 0.596739 O\n0.403261 0.820903 0.521006 O\n0.299897 0.320903 0.917641 O\n0.096739 0.617745 0.417641 O\n0.799897 0.882255 0.978994 O\n0.382255 0.582359 0.903261 O\n0.417641 0.820903 0.799897 O\n0.082359 0.882255 0.403261 O\n0.021006 0.320903 0.903261 O\n0.082359 0.700103 0.679097 O\n0.117745 0.596739 0.917641 O\n0.096739 0.978994 0.679097 O\n",
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"volume": 1043.3911689409726,
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"formula_full": "La12 Ga20 O48",
"formula_reduced": "La3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.14338131,
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"updated_at": "2021-11-28T01:34:44.942000Z",
"spacegroup": 230
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{
"id": "mp-1209805",
"created_at": "2022-09-04T14:39:47.619154Z",
"structure_string": "Rb4 Be4 Zn2 O12 F16\n1.0\n11.644065 0.000000 0.000000\n0.000000 5.898747 0.000000\n0.000000 2.242765 8.674994\nRb Be Zn O F\n4 4 2 12 16\ndirect\n0.636868 0.850753 0.891469 Rb\n0.363132 0.149247 0.108531 Rb\n0.136868 0.149247 0.608531 Rb\n0.863132 0.850753 0.391469 Rb\n0.334013 0.757354 0.892989 Be\n0.665987 0.242646 0.107011 Be\n0.834013 0.242646 0.607011 Be\n0.165987 0.757354 0.392989 Be\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.379334 0.318414 0.620398 O\n0.620666 0.681586 0.379602 O\n0.879334 0.681586 0.879602 O\n0.120666 0.318414 0.120398 O\n0.120292 0.432895 0.860421 O\n0.879708 0.567105 0.139579 O\n0.620292 0.567105 0.639579 O\n0.379708 0.432895 0.360421 O\n0.439697 0.846556 0.524416 O\n0.560303 0.153444 0.475584 O\n0.939697 0.153444 0.975584 O\n0.060303 0.846556 0.024416 O\n0.294855 0.520642 0.859106 F\n0.705145 0.479358 0.140894 F\n0.794855 0.479358 0.640894 F\n0.205145 0.520642 0.359106 F\n0.089013 0.716175 0.535160 F\n0.910987 0.283825 0.464840 F\n0.589013 0.283825 0.964840 F\n0.410987 0.716175 0.035160 F\n0.414365 0.892997 0.750688 F\n0.585635 0.107003 0.249312 F\n0.914365 0.107003 0.749312 F\n0.085635 0.892997 0.250688 F\n0.229422 0.921062 0.900682 F\n0.770578 0.078938 0.099318 F\n0.729422 0.078938 0.599318 F\n0.270578 0.921062 0.400682 F\n",
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"density_atomic": 0.06377493475008872,
"volume": 595.8453763835037,
"volume_molar": 9.44280191520168,
"formula_full": "Rb4 Be4 Zn2 O12 F16",
"formula_reduced": "Rb2Be2Zn(O3F4)2",
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"energy": -169.99717389,
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"spacegroup": 14
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{
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{
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{
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