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{
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{
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{
"id": "mp-1180159",
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"structure_string": "Mn2 N2 F6\n1.0\n5.694890 0.000000 0.000000\n0.000000 5.694890 0.000000\n0.000000 0.000000 3.957069\nMn N F\n2 2 6\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.765395 0.265395 0.000000 F\n0.734605 0.765395 0.000000 F\n0.234605 0.734605 0.000000 F\n0.265395 0.234605 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n",
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"formula_full": "Mn2 N2 F6",
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{
"id": "mp-764484",
"created_at": "2022-09-04T14:39:48.066147Z",
"structure_string": "Li3 Mn3 V3 P12 O42\n1.0\n8.173880 0.000000 0.000000\n-0.322384 9.727082 0.000000\n-0.092915 -0.858548 9.950549\nLi Mn V P O\n3 3 3 12 42\ndirect\n0.357726 0.277627 0.051109 Li\n0.863495 0.724139 0.947656 Li\n0.862850 0.058110 0.613046 Li\n0.007672 0.916252 0.350003 Mn\n0.993141 0.255624 0.023551 Mn\n0.006034 0.582458 0.682285 Mn\n0.504747 0.412735 0.314468 V\n0.495919 0.743348 0.975062 V\n0.494635 0.077632 0.640212 V\n0.780735 0.987609 0.103952 P\n0.288606 0.679506 0.234337 P\n0.682077 0.455303 0.027613 P\n0.176150 0.878802 0.641818 P\n0.782175 0.654447 0.436052 P\n0.679373 0.788518 0.695803 P\n0.175189 0.211940 0.306155 P\n0.286879 0.347851 0.565983 P\n0.678409 0.122482 0.362857 P\n0.177442 0.546793 0.975661 P\n0.781252 0.321408 0.770110 P\n0.289021 0.012083 0.898408 P\n0.686344 0.877466 0.011075 O\n0.932810 0.924880 0.160890 O\n0.439061 0.738456 0.161500 O\n0.151030 0.631833 0.118736 O\n0.203874 0.777181 0.331172 O\n0.827614 0.781407 0.361942 O\n0.038559 0.928432 0.554728 O\n0.847649 0.425830 0.080398 O\n0.347019 0.922958 0.594351 O\n0.537015 0.407223 0.111513 O\n0.670811 0.941839 0.664874 O\n0.341739 0.546721 0.295251 O\n0.680455 0.551889 0.342158 O\n0.149609 0.967024 0.785580 O\n0.653170 0.698996 0.554083 O\n0.821124 0.112648 0.026776 O\n0.931963 0.592864 0.496656 O\n0.172290 0.726510 0.663294 O\n0.038403 0.254528 0.215912 O\n0.344656 0.259089 0.254353 O\n0.844036 0.756754 0.754712 O\n0.535971 0.746632 0.783663 O\n0.662063 0.274233 0.331633 O\n0.440471 0.407983 0.499816 O\n0.333013 0.880091 0.962804 O\n0.152642 0.298915 0.449384 O\n0.652361 0.031943 0.220269 O\n0.200808 0.443532 0.664008 O\n0.174188 0.059561 0.330635 O\n0.826216 0.447739 0.696329 O\n0.038897 0.592468 0.887833 O\n0.843582 0.090924 0.419964 O\n0.348281 0.588695 0.926872 O\n0.535212 0.077147 0.449054 O\n0.670704 0.608551 0.997903 O\n0.337591 0.215043 0.630016 O\n0.689426 0.211207 0.675550 O\n0.649107 0.364525 0.884275 O\n0.931091 0.258929 0.832573 O\n0.176539 0.392630 0.996965 O\n0.441216 0.072416 0.829966 O\n0.212705 0.117381 0.995585 O\n",
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"volume": 791.148260023251,
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"formula_full": "Li3 Mn3 V3 P12 O42",
"formula_reduced": "LiMnV(P2O7)2",
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{
"id": "mp-1071623",
"created_at": "2022-09-04T14:39:48.073135Z",
"structure_string": "Cu2 Sn2 Au2\n1.0\n-2.090198 2.090198 6.488307\n2.090198 -2.090198 6.488307\n2.090198 2.090198 -6.488307\nCu Sn Au\n2 2 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.655982 0.655982 0.000000 Sn\n0.344018 0.344018 0.000000 Sn\n0.870759 0.870759 0.000000 Au\n0.129241 0.129241 0.000000 Au\n",
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{
"id": "mp-1225551",
"created_at": "2022-09-04T14:39:48.074536Z",
"structure_string": "Er1 Cu1 Ge1\n1.0\n-2.108023 -3.649072 0.000000\n-2.110248 3.650356 0.000000\n0.000000 0.000000 -3.669233\nEr Cu Ge\n1 1 1\ndirect\n0.999807 0.999722 0.000000 Er\n0.333278 0.666949 0.500000 Cu\n0.666815 0.333329 0.500000 Ge\n",
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{
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{
"id": "mp-1049205",
"created_at": "2022-09-04T14:39:48.080056Z",
"structure_string": "La2 Mg2 Cr2 Mo2 O12\n1.0\n5.416797 0.008445 0.016193\n0.008731 5.555840 -0.002107\n0.019378 -0.003130 7.933090\nLa Mg Cr Mo O\n2 2 2 2 12\ndirect\n0.003921 0.959675 0.751254 La\n0.503439 0.540477 0.250080 La\n0.486846 0.451809 0.757898 Mg\n0.983195 0.050009 0.257742 Mg\n0.999666 0.501864 0.999697 Cr\n0.499714 0.999135 0.498864 Cr\n0.499439 0.005298 0.000567 Mo\n0.999497 0.494174 0.500193 Mo\n0.087388 0.437460 0.242588 O\n0.589200 0.070727 0.742102 O\n0.216183 0.222650 0.939230 O\n0.718684 0.273467 0.432533 O\n0.207247 0.202814 0.550802 O\n0.710862 0.294220 0.048877 O\n0.316550 0.692987 0.942562 O\n0.814516 0.804376 0.441089 O\n0.316172 0.687442 0.567050 O\n0.815957 0.811436 0.065745 O\n0.363977 0.963673 0.255852 O\n0.867542 0.536309 0.755280 O\n",
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{
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"structure_string": "Mg3 Sb3\n1.0\n1.769945 -8.267342 0.000000\n1.769945 8.267342 0.000000\n0.000000 0.000000 5.287291\nMg Sb\n3 3\ndirect\n0.338400 0.661600 0.000000 Mg\n0.102058 0.897942 0.500000 Mg\n0.777475 0.222525 0.500000 Mg\n0.981698 0.018302 0.000000 Sb\n0.691951 0.308049 0.000000 Sb\n0.441752 0.558248 0.500000 Sb\n",
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"formula_full": "Mg3 Sb3",
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{
"id": "mp-754241",
"created_at": "2022-09-04T14:39:48.087178Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n4.428044 2.556533 0.005190\n1.480265 0.854631 4.874814\n2.970136 -5.144428 0.000001\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000002 0.000003 0.999999 Li\n0.000003 0.000002 0.499999 Li\n0.500005 0.000001 0.249255 Li\n0.500004 0.000000 0.750741 Li\n0.499994 0.499992 0.499997 Cr\n0.999995 0.500004 0.250430 Cr\n0.999997 0.500002 0.749578 Cr\n0.500003 0.500007 0.999997 Fe\n0.239229 0.272280 0.000002 O\n0.760776 0.727724 0.000002 O\n0.241491 0.274098 0.500002 O\n0.758502 0.725887 0.500002 O\n0.256561 0.728006 0.251657 O\n0.743438 0.271995 0.251656 O\n0.256563 0.728004 0.748341 O\n0.743437 0.271996 0.748343 O\n",
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{
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"structure_string": "Th2 Si3 Rh1\n1.0\n-2.036200 2.122451 7.139967\n2.036200 -2.122451 7.139967\n2.036200 2.122451 -7.139967\nTh Si Rh\n2 3 1\ndirect\n0.752398 0.252398 0.500000 Th\n0.999611 0.999611 0.000000 Th\n0.583908 0.583908 0.000000 Si\n0.331176 0.831176 0.500000 Si\n0.417727 0.417727 0.000000 Si\n0.165180 0.665180 0.500000 Rh\n",
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{
"id": "mp-1210128",
"created_at": "2022-09-04T14:39:48.103325Z",
"structure_string": "Na2 Cr2 P4 S12\n1.0\n0.000000 5.600252 10.486087\n4.108067 0.000000 10.486087\n4.108067 5.600252 0.000000\nNa Cr P S\n2 2 4 12\ndirect\n0.335060 0.335060 0.664940 Na\n0.585060 0.585060 0.914940 Na\n0.999699 0.999699 0.000301 Cr\n0.249699 0.249699 0.250301 Cr\n0.108766 0.213124 0.008990 P\n0.213124 0.108766 0.669120 P\n0.241010 0.580880 0.141234 P\n0.580880 0.241010 0.036876 P\n0.867686 0.285562 0.152844 S\n0.285562 0.867686 0.693908 S\n0.097156 0.556092 0.382314 S\n0.556092 0.097156 0.964438 S\n0.012401 0.463243 0.053037 S\n0.463243 0.012401 0.471319 S\n0.196963 0.778681 0.237599 S\n0.778681 0.196963 0.786757 S\n0.367276 0.973953 0.095336 S\n0.973953 0.367276 0.563435 S\n0.154664 0.686565 0.882724 S\n0.686565 0.154664 0.276047 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Cr",
"P",
"S"
],
"chemical_system": "Cr-Na-P-S",
"density": 2.2667996380744713,
"density_atomic": 0.04145161497322651,
"volume": 482.49024827905856,
"volume_molar": 14.528120952319192,
"formula_full": "Na2 Cr2 P4 S12",
"formula_reduced": "NaCr(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -110.54854018,
"energy_per_atom": -5.527427009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.51254018,
"band_gap": 1.6163999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0007116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.417000Z",
"spacegroup": 43
}
]
}