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{
"id": "mp-754466",
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"structure_string": "Li2 Ag1 F3\n1.0\n1.493939 -2.587578 0.000000\n1.493939 2.587578 0.000000\n0.000000 0.000000 8.220965\nLi Ag F\n2 1 3\ndirect\n0.666667 0.333333 0.358387 Li\n0.333333 0.666667 0.641613 Li\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.776901 F\n0.333333 0.666667 0.223099 F\n0.000000 0.000000 0.500000 F\n",
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{
"id": "mp-754467",
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"structure_string": "Li1 V2 O3 F3\n1.0\n5.103579 0.000000 0.000000\n-2.422788 4.538142 0.000000\n-2.359183 -1.521027 4.496380\nLi V O F\n1 2 3 3\ndirect\n0.581990 0.808284 0.343095 Li\n0.993682 0.484324 0.526779 V\n0.003302 0.013087 0.000300 V\n0.070984 0.838582 0.751766 O\n0.894222 0.246067 0.729634 O\n0.896905 0.143269 0.237776 O\n0.143525 0.760808 0.271839 F\n0.509378 0.390724 0.245056 F\n0.494967 0.644447 0.746108 F\n",
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{
"id": "mp-754468",
"created_at": "2022-09-04T14:42:49.801342Z",
"structure_string": "Na4 Cu4 O8\n1.0\n-5.520134 0.000000 0.000000\n1.401088 5.383643 0.000000\n-0.239684 -1.108548 -7.064760\nNa Cu O\n4 4 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.227219 0.396832 0.066111 Na\n0.500000 0.500000 0.500000 Na\n0.772781 0.603168 0.933889 Na\n0.384073 0.950536 0.275586 Cu\n0.882348 0.949458 0.282614 Cu\n0.117652 0.050542 0.717386 Cu\n0.615927 0.049464 0.724414 Cu\n0.076383 0.721406 0.220760 O\n0.311018 0.822275 0.668874 O\n0.576955 0.718667 0.223736 O\n0.810885 0.818089 0.676088 O\n0.189115 0.181911 0.323912 O\n0.423045 0.281333 0.776264 O\n0.688982 0.177725 0.331126 O\n0.923617 0.278594 0.779240 O\n",
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"volume": 209.95358095368016,
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"formula_full": "Na4 Cu4 O8",
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"spacegroup": 2
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{
"id": "mp-754469",
"created_at": "2022-09-04T14:42:24.512957Z",
"structure_string": "Er4 Te2 O4\n1.0\n1.943106 -3.365559 0.000000\n1.943106 3.365559 0.000000\n0.000000 0.000000 14.352649\nEr Te O\n4 2 4\ndirect\n0.333333 0.666667 0.402852 Er\n0.333333 0.666667 0.097148 Er\n0.666667 0.333333 0.902852 Er\n0.666667 0.333333 0.597148 Er\n0.000000 0.000000 0.750000 Te\n0.000000 0.000000 0.250000 Te\n0.333333 0.666667 0.560000 O\n0.333333 0.666667 0.940000 O\n0.666667 0.333333 0.440000 O\n0.666667 0.333333 0.060000 O\n",
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"formula_full": "Er4 Te2 O4",
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"spacegroup": 194
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{
"id": "mp-754470",
"created_at": "2022-09-04T14:39:11.061780Z",
"structure_string": "Li12 Cr4 O16\n1.0\n-4.971242 -1.564987 2.455234\n6.511935 -7.024226 2.536591\n-1.538205 2.517947 4.948172\nLi Cr O\n12 4 16\ndirect\n0.000115 0.000155 0.500131 Li\n0.749813 0.749811 0.249799 Li\n0.500147 0.500152 0.000155 Li\n0.249762 0.249811 0.749747 Li\n0.000470 0.999911 0.999636 Li\n0.749269 0.750027 0.750606 Li\n0.500096 0.499888 0.499822 Li\n0.249466 0.250086 0.250464 Li\n0.499637 0.999911 0.500472 Li\n0.250607 0.750027 0.249268 Li\n0.999825 0.499887 0.000091 Li\n0.750467 0.250086 0.749464 Li\n0.500518 0.000580 0.000559 Cr\n0.249759 0.749749 0.749731 Cr\n0.000306 0.500380 0.500342 Cr\n0.749827 0.249748 0.249792 Cr\n0.148255 0.874995 0.101731 O\n0.896687 0.624930 0.853435 O\n0.648245 0.374999 0.601752 O\n0.396543 0.125051 0.353310 O\n0.853310 0.125054 0.896549 O\n0.601734 0.874997 0.648252 O\n0.353443 0.624934 0.396688 O\n0.101721 0.374988 0.148237 O\n0.138207 0.860797 0.638212 O\n0.888696 0.611415 0.388686 O\n0.638135 0.360900 0.138140 O\n0.388618 0.111443 0.888608 O\n0.861269 0.138556 0.361276 O\n0.611821 0.889134 0.111817 O\n0.361378 0.638547 0.861381 O\n0.111850 0.389052 0.611845 O\n",
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"elements": [
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"volume": 274.8004120222881,
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"formula_full": "Li12 Cr4 O16",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -207.76093631,
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{
"id": "mp-754471",
"created_at": "2022-09-04T14:43:21.496218Z",
"structure_string": "Li1 Fe5 O3 F5\n1.0\n3.121291 5.425024 0.000000\n-3.121291 5.425024 0.000000\n0.000000 3.685305 5.206422\nLi Fe O F\n1 5 3 5\ndirect\n0.617828 0.617828 0.127258 Li\n0.610374 0.138185 0.610975 Fe\n0.964950 0.964950 0.064648 Fe\n0.621961 0.621961 0.624976 Fe\n0.292848 0.292848 0.201091 Fe\n0.138185 0.610374 0.610975 Fe\n0.397750 0.397750 0.825895 O\n0.846963 0.846963 0.438742 O\n0.392776 0.392776 0.376291 O\n0.875270 0.383789 0.359516 F\n0.870196 0.373964 0.889452 F\n0.373964 0.870196 0.889452 F\n0.863144 0.863144 0.871218 F\n0.383789 0.875270 0.359516 F\n",
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"formula_full": "Li1 Fe5 O3 F5",
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"spacegroup": 8
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{
"id": "mp-754472",
"created_at": "2022-09-04T14:42:56.036613Z",
"structure_string": "Ho1 Cu1 O2\n1.0\n5.814016 -1.766501 0.000000\n5.814016 1.766501 0.000000\n5.277291 0.000000 3.012225\nHo Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Cu\n0.106689 0.106689 0.106689 O\n0.893311 0.893311 0.893311 O\n",
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"density": 6.990493395345912,
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"volume": 61.873903339253495,
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"formula_full": "Ho1 Cu1 O2",
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{
"id": "mp-754473",
"created_at": "2022-09-04T14:46:05.723810Z",
"structure_string": "Li10 Mn4 V6 O20\n1.0\n-1.137934 5.149548 -0.028939\n-1.758360 -2.594459 7.232785\n10.341264 0.220044 -0.032016\nLi Mn V O\n10 4 6 20\ndirect\n0.500369 0.500279 0.250164 Li\n0.499629 0.499720 0.749837 Li\n0.928428 0.419918 0.104257 Li\n0.929733 0.421043 0.604597 Li\n0.070259 0.578959 0.395399 Li\n0.071547 0.580073 0.895744 Li\n0.279752 0.764173 0.188505 Li\n0.280335 0.764618 0.689140 Li\n0.719664 0.235394 0.310858 Li\n0.720240 0.235818 0.811488 Li\n0.696965 0.688403 0.547475 Mn\n0.303033 0.311602 0.452527 Mn\n0.696838 0.688565 0.047496 Mn\n0.303157 0.311422 0.952503 Mn\n0.500050 0.000005 0.000018 V\n0.899272 0.893003 0.345412 V\n0.100721 0.107002 0.654588 V\n0.500003 0.000000 0.499993 V\n0.897941 0.893266 0.844829 V\n0.102083 0.106730 0.155174 V\n0.127409 0.868675 0.025261 O\n0.128686 0.868833 0.525437 O\n0.871298 0.131170 0.474556 O\n0.872619 0.131331 0.974747 O\n0.722940 0.939990 0.162902 O\n0.722855 0.940037 0.662841 O\n0.277139 0.059967 0.337156 O\n0.277069 0.060004 0.837104 O\n0.300971 0.536463 0.067486 O\n0.300989 0.536599 0.567456 O\n0.699007 0.463408 0.432547 O\n0.699018 0.463529 0.932507 O\n0.458103 0.233083 0.117042 O\n0.458810 0.233484 0.617079 O\n0.541173 0.766516 0.382920 O\n0.541921 0.766924 0.882963 O\n0.904120 0.664772 0.221236 O\n0.905940 0.665507 0.721040 O\n0.094049 0.334495 0.278956 O\n0.095865 0.335224 0.778759 O\n",
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"formula_full": "Li10 Mn4 V6 O20",
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{
"id": "mp-754474",
"created_at": "2022-09-04T14:39:25.680712Z",
"structure_string": "U2 Si2 S2\n1.0\n3.762683 0.000000 0.000000\n0.000000 3.762683 0.000000\n0.000000 0.000000 8.004995\nU Si S\n2 2 2\ndirect\n0.000000 0.500000 0.294064 U\n0.500000 0.000000 0.705936 U\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.645081 S\n0.500000 0.000000 0.354919 S\n",
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"formula_full": "U2 Si2 S2",
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{
"id": "mp-754475",
"created_at": "2022-09-04T14:39:45.187910Z",
"structure_string": "Tm2 Se1 O2\n1.0\n-1.889384 1.889384 5.979610\n1.889384 -1.889384 5.979610\n1.889384 1.889384 -5.979610\nTm Se O\n2 1 2\ndirect\n0.657906 0.657906 0.000000 Tm\n0.342094 0.342094 0.000000 Tm\n0.000000 0.000000 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"formula_full": "Tm2 Se1 O2",
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{
"id": "mp-754476",
"created_at": "2022-09-04T14:40:06.305318Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n2.613005 -4.422144 0.000000\n2.613005 4.422144 0.000000\n0.000000 0.000000 10.257002\nLi Mn Fe O\n4 4 2 12\ndirect\n0.652133 0.152133 0.750000 Li\n0.847867 0.347867 0.250000 Li\n0.152133 0.652133 0.750000 Li\n0.347867 0.847867 0.250000 Li\n0.837473 0.162527 0.500000 Mn\n0.662527 0.337473 0.000000 Mn\n0.337473 0.662527 0.000000 Mn\n0.162527 0.837473 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.666255 0.020066 0.106077 O\n0.333745 0.979934 0.893923 O\n0.520066 0.166255 0.393923 O\n0.833745 0.479934 0.606077 O\n0.163068 0.163068 0.596102 O\n0.336932 0.336932 0.096102 O\n0.663068 0.663068 0.903898 O\n0.979934 0.333745 0.893923 O\n0.836932 0.836932 0.403898 O\n0.166255 0.520066 0.393923 O\n0.479934 0.833745 0.606077 O\n0.020066 0.666255 0.106077 O\n",
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{
"id": "mp-754477",
"created_at": "2022-09-04T14:42:49.386692Z",
"structure_string": "Fe6 O5 F7\n1.0\n4.781650 0.000000 0.000000\n0.112316 5.696082 0.000000\n0.080473 0.626654 7.805202\nFe O F\n6 5 7\ndirect\n0.530158 0.847388 0.671576 Fe\n0.532783 0.507915 0.001968 Fe\n0.458861 0.186611 0.348972 Fe\n0.987602 0.323520 0.676832 Fe\n0.009954 0.651810 0.311550 Fe\n0.975527 0.986617 0.992327 Fe\n0.798983 0.045183 0.760758 O\n0.802065 0.692318 0.108562 O\n0.696647 0.541511 0.766125 O\n0.299378 0.127916 0.567894 O\n0.307698 0.462273 0.228137 O\n0.805220 0.368636 0.432042 F\n0.689660 0.201876 0.116837 F\n0.700176 0.871136 0.427132 F\n0.312127 0.792628 0.895995 F\n0.203406 0.960718 0.235710 F\n0.184762 0.627981 0.555648 F\n0.204995 0.303965 0.901934 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.280906371627505,
"density_atomic": 0.0846709321751299,
"volume": 212.58771502325655,
"volume_molar": 7.112406353982321,
"formula_full": "Fe6 O5 F7",
"formula_reduced": "Fe6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -126.52480763,
"energy_per_atom": -7.029155979444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.31980763,
"band_gap": 1.2268,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0015527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.399000Z",
"spacegroup": 1
}
]
}