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{
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{
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"structure_string": "Li2 Ga1 Ir1\n1.0\n0.000000 3.000454 3.000454\n3.000454 0.000000 3.000454\n3.000454 3.000454 0.000000\nLi Ga Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
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"id": "mp-709058",
"created_at": "2022-09-04T14:48:13.511510Z",
"structure_string": "K6 Er2 H18 C12 O28\n1.0\n4.647561 5.763793 0.000000\n-4.647561 5.763793 0.000000\n0.000000 0.844816 16.374905\nK Er H C O\n6 2 18 12 28\ndirect\n0.383962 0.852502 0.743882 K\n0.852502 0.383962 0.243882 K\n0.319298 0.430922 0.374618 K\n0.430922 0.319298 0.874618 K\n0.887773 0.052941 0.667576 K\n0.052941 0.887773 0.167576 K\n0.517518 0.967948 0.500010 Er\n0.967948 0.517518 0.000010 Er\n0.140630 0.675738 0.557160 H\n0.675738 0.140630 0.057160 H\n0.717871 0.510737 0.528661 H\n0.510737 0.717871 0.028661 H\n0.216160 0.872688 0.345953 H\n0.872688 0.216160 0.845953 H\n0.957422 0.770697 0.441729 H\n0.770697 0.957422 0.941729 H\n0.935034 0.255581 0.447291 H\n0.255581 0.935034 0.947291 H\n0.334996 0.382176 0.645854 H\n0.382176 0.334996 0.145854 H\n0.557937 0.695327 0.325561 H\n0.695327 0.557937 0.825561 H\n0.511220 0.707485 0.233004 H\n0.707485 0.511220 0.733004 H\n0.978845 0.589181 0.721226 H\n0.589181 0.978845 0.221226 H\n0.247153 0.757376 0.540371 C\n0.757376 0.247153 0.040371 C\n0.749671 0.576103 0.584733 C\n0.576103 0.749671 0.084733 C\n0.235343 0.017515 0.339184 C\n0.017515 0.235343 0.839184 C\n0.875359 0.737104 0.390840 C\n0.737104 0.875359 0.890840 C\n0.806551 0.198526 0.447970 C\n0.198526 0.806551 0.947970 C\n0.395643 0.264923 0.606188 C\n0.264923 0.395643 0.106188 C\n0.361890 0.706573 0.482116 O\n0.706573 0.361890 0.982116 O\n0.250671 0.899947 0.581225 O\n0.899947 0.250671 0.081225 O\n0.684008 0.749572 0.589807 O\n0.749572 0.684008 0.089807 O\n0.844438 0.473552 0.637745 O\n0.473552 0.844438 0.137745 O\n0.340746 0.064491 0.391126 O\n0.064491 0.340746 0.891126 O\n0.155021 0.120560 0.283406 O\n0.120560 0.155021 0.783406 O\n0.699177 0.793708 0.399683 O\n0.793708 0.699177 0.899683 O\n0.961209 0.649664 0.332543 O\n0.649664 0.961209 0.832543 O\n0.789185 0.082706 0.506941 O\n0.082706 0.789185 0.006941 O\n0.692364 0.249787 0.393211 O\n0.249787 0.692364 0.893211 O\n0.505361 0.124731 0.636478 O\n0.124731 0.505361 0.136478 O\n0.351538 0.274425 0.531605 O\n0.274425 0.351538 0.031605 O\n0.514906 0.626573 0.282373 O\n0.626573 0.514906 0.782373 O\n0.061566 0.677175 0.725330 O\n0.677175 0.061566 0.225330 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"K",
"Er",
"H",
"C",
"O"
],
"chemical_system": "C-Er-H-K-O",
"density": 2.23230785269475,
"density_atomic": 0.0752318388019189,
"volume": 877.2881409129743,
"volume_molar": 8.004776775237342,
"formula_full": "K6 Er2 H18 C12 O28",
"formula_reduced": "K3ErH9(C3O7)2",
"formula_anonymous": "AB3C6D9E14",
"energy": -428.30717493,
"energy_per_atom": -6.489502650454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.07117493,
"band_gap": 0.3059,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:37.395000Z",
"spacegroup": 9
},
{
"id": "mp-1238832",
"created_at": "2022-09-04T14:48:13.687730Z",
"structure_string": "Zn2 Cl6\n1.0\n4.902853 -8.491991 0.000000\n4.902853 8.491991 0.000000\n0.000000 0.000000 2.909555\nZn Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.556514 0.719035 0.750000 Cl\n0.837479 0.556514 0.250000 Cl\n0.443486 0.280965 0.250000 Cl\n0.162521 0.443486 0.750000 Cl\n0.280965 0.837479 0.750000 Cl\n0.719035 0.162521 0.250000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zn",
"Cl"
],
"chemical_system": "Cl-Zn",
"density": 2.3545417076245005,
"density_atomic": 0.03301984442621582,
"volume": 242.2785491275201,
"volume_molar": 18.237944074681266,
"formula_full": "Zn2 Cl6",
"formula_reduced": "ZnCl3",
"formula_anonymous": "AB3",
"energy": -21.54194147,
"energy_per_atom": -2.69274268375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.85794147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.045000Z",
"spacegroup": 176
}
]
}