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{
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"spacegroup": 59
},
{
"id": "mp-540993",
"created_at": "2022-09-04T14:40:21.061491Z",
"structure_string": "Na2 Mo12 Cl26\n1.0\n9.180170 0.000000 0.000000\n-3.857638 8.439909 0.000000\n-2.923670 -3.297268 13.564335\nNa Mo Cl\n2 12 26\ndirect\n0.497424 0.754813 0.727793 Na\n0.502576 0.245187 0.272207 Na\n0.947994 0.013340 0.619506 Mo\n0.052006 0.986660 0.380494 Mo\n0.200403 0.003668 0.563240 Mo\n0.799597 0.996332 0.436760 Mo\n0.104760 0.226152 0.525221 Mo\n0.895240 0.773848 0.474779 Mo\n0.134253 0.456052 0.096631 Mo\n0.865747 0.543948 0.903369 Mo\n0.185083 0.618029 0.958377 Mo\n0.814917 0.381971 0.041623 Mo\n0.043549 0.688688 0.088058 Mo\n0.956451 0.311312 0.911942 Mo\n0.142722 0.782040 0.424967 Cl\n0.857278 0.217960 0.575033 Cl\n0.760534 0.771201 0.303160 Cl\n0.239466 0.228799 0.696840 Cl\n0.337569 0.206946 0.470248 Cl\n0.662431 0.793054 0.529752 Cl\n0.959824 0.197639 0.350625 Cl\n0.040176 0.802361 0.649375 Cl\n0.342074 0.748673 0.133104 Cl\n0.657926 0.251327 0.866896 Cl\n0.990330 0.523806 0.212857 Cl\n0.009670 0.476194 0.787143 Cl\n0.259836 0.389422 0.968709 Cl\n0.740164 0.610578 0.031291 Cl\n0.910777 0.167343 0.047131 Cl\n0.089223 0.832657 0.952869 Cl\n0.461317 0.002502 0.643479 Cl\n0.538683 0.997498 0.356521 Cl\n0.243788 0.523901 0.563435 Cl\n0.756212 0.476099 0.436565 Cl\n0.313210 0.411123 0.230128 Cl\n0.686790 0.588877 0.769872 Cl\n0.430028 0.775616 0.905483 Cl\n0.569972 0.224384 0.094517 Cl\n0.114231 0.955710 0.211429 Cl\n0.885769 0.044290 0.788571 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Mo-Na",
"density": 3.3481179790694044,
"density_atomic": 0.038060369183855546,
"volume": 1050.9619548558453,
"volume_molar": 15.822602063866663,
"formula_full": "Na2 Mo12 Cl26",
"formula_reduced": "NaMo6Cl13",
"formula_anonymous": "AB6C13",
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"energy_per_atom": -5.9399150415,
"energy_above_hull": null,
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"energy_uncorrected": -221.63260166,
"band_gap": 2.3348,
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"is_magnetic": false,
"total_magnetization": 9.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.946000Z",
"spacegroup": 2
},
{
"id": "mp-978086",
"created_at": "2022-09-04T14:40:25.017647Z",
"structure_string": "Pr2 Mo6\n1.0\n3.403318 -5.894720 0.000000\n3.403318 5.894720 0.000000\n0.000000 0.000000 4.427837\nPr Mo\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.129765 0.259530 0.250000 Mo\n0.740470 0.870235 0.250000 Mo\n0.129765 0.870235 0.250000 Mo\n0.870235 0.740470 0.750000 Mo\n0.259530 0.129765 0.750000 Mo\n0.870235 0.129765 0.750000 Mo\n",
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"elements": [
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],
"chemical_system": "Mo-Pr",
"density": 8.014441336198828,
"density_atomic": 0.04503007338671147,
"volume": 177.65904868280379,
"volume_molar": 13.373597480694212,
"formula_full": "Pr2 Mo6",
"formula_reduced": "PrMo3",
"formula_anonymous": "AB3",
"energy": -70.10047202,
"energy_per_atom": -8.7625590025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.10047202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.396000Z",
"spacegroup": 194
},
{
"id": "mp-1095255",
"created_at": "2022-09-04T14:40:22.578746Z",
"structure_string": "Ba3 Th1 Se7\n1.0\n-2.946496 4.821504 6.323921\n2.946496 -4.821504 6.323921\n2.946496 4.821504 -6.323921\nBa Th Se\n3 1 7\ndirect\n0.144914 0.760714 0.384200 Ba\n0.623486 0.239286 0.384200 Ba\n0.592374 0.500000 0.092374 Ba\n0.999879 0.000000 0.999879 Th\n0.610966 0.904919 0.706047 Se\n0.801128 0.095081 0.706047 Se\n0.289309 0.795700 0.085008 Se\n0.289309 0.204300 0.493609 Se\n0.808224 0.767636 0.040588 Se\n0.272951 0.232364 0.040588 Se\n0.942140 0.500000 0.442140 Se\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Th",
"Se"
],
"chemical_system": "Ba-Se-Th",
"density": 5.529855067273468,
"density_atomic": 0.03060961524054479,
"volume": 359.36420348824424,
"volume_molar": 19.674016522831728,
"formula_full": "Ba3 Th1 Se7",
"formula_reduced": "Ba3ThSe7",
"formula_anonymous": "AB3C7",
"energy": -58.96292115,
"energy_per_atom": -5.360265559090909,
"energy_above_hull": null,
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"total_magnetization": 1.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.179000Z",
"spacegroup": 44
}
]
}