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{
"id": "mp-1104138",
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"structure_string": "Dy1 Mo6 Se8\n1.0\n4.824526 -4.765608 0.000000\n4.824526 4.765608 0.000000\n0.117115 0.000000 6.780365\nDy Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.766153 0.576956 0.441236 Mo\n0.441236 0.766153 0.576956 Mo\n0.576956 0.441236 0.766153 Mo\n0.233847 0.423044 0.558764 Mo\n0.558764 0.233847 0.423044 Mo\n0.423044 0.558764 0.233847 Mo\n0.763347 0.763347 0.763347 Se\n0.236653 0.236653 0.236653 Se\n0.244223 0.630035 0.877534 Se\n0.877534 0.244223 0.630035 Se\n0.630035 0.877534 0.244223 Se\n0.755777 0.369965 0.122466 Se\n0.122466 0.755777 0.369965 Se\n0.369965 0.122466 0.755777 Se\n",
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{
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"spacegroup": 62
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{
"id": "mp-1210774",
"created_at": "2022-09-04T14:39:10.174499Z",
"structure_string": "Mn3 Zn2 As2 O12\n1.0\n0.000000 3.005518 0.000000\n0.183950 0.000000 7.520093\n12.212695 -1.502759 -2.949460\nMn Zn As O\n3 2 2 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.582424 0.326579 0.164849 Mn\n0.417576 0.673421 0.835151 Mn\n0.209469 0.378425 0.418939 Zn\n0.790531 0.621575 0.581061 Zn\n0.394387 0.161100 0.788774 As\n0.605613 0.838900 0.211227 As\n0.418309 0.381817 0.836618 O\n0.581691 0.618183 0.163382 O\n0.854426 0.081766 0.708852 O\n0.145574 0.918234 0.291148 O\n0.029847 0.256320 0.059694 O\n0.970153 0.743680 0.940306 O\n0.246003 0.652947 0.492006 O\n0.753997 0.347053 0.507994 O\n0.558416 0.978895 0.116831 O\n0.441584 0.021105 0.883169 O\n0.131814 0.339632 0.263628 O\n0.868186 0.660368 0.736372 O\n",
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"volume": 277.65923629411327,
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"formula_full": "Mn3 Zn2 As2 O12",
"formula_reduced": "Mn3Zn2(AsO6)2",
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{
"id": "mp-698687",
"created_at": "2022-09-04T14:39:10.201640Z",
"structure_string": "K4 Mn2 H16 S4 O23\n1.0\n7.950876 0.000000 0.000000\n1.295983 8.000330 0.000000\n0.578942 0.549001 9.724105\nK Mn H S O\n4 2 16 4 23\ndirect\n0.392515 0.909023 0.749639 K\n0.909901 0.419752 0.727145 K\n0.088396 0.591981 0.256139 K\n0.581713 0.100390 0.228492 K\n0.996987 0.001568 0.992695 Mn\n0.505872 0.504521 0.500532 Mn\n0.971556 0.905993 0.699244 H\n0.921137 0.922088 0.284224 H\n0.337588 0.829017 0.380490 H\n0.440101 0.736886 0.258965 H\n0.344680 0.766669 0.032587 H\n0.228772 0.654106 0.965600 H\n0.167225 0.664310 0.621277 H\n0.265538 0.558391 0.739619 H\n0.731441 0.435971 0.257771 H\n0.826395 0.335318 0.378659 H\n0.774717 0.348069 0.028825 H\n0.657987 0.239708 0.957494 H\n0.557237 0.255981 0.742795 H\n0.661028 0.182085 0.613034 H\n0.064631 0.070013 0.706890 H\n0.058897 0.043890 0.300387 H\n0.739870 0.767248 0.610527 S\n0.732563 0.738670 0.114334 S\n0.261611 0.262228 0.888438 S\n0.243568 0.245413 0.393802 S\n0.996257 0.996070 0.760220 O\n0.828478 0.831248 0.007847 O\n0.771388 0.784788 0.253440 O\n0.937923 0.756664 0.602025 O\n0.544852 0.788148 0.097885 O\n0.688820 0.717861 0.757607 O\n0.228962 0.766218 0.999418 O\n0.710789 0.617419 0.527284 O\n0.371813 0.716100 0.345793 O\n0.283807 0.630574 0.655507 O\n0.785311 0.554420 0.103310 O\n0.212743 0.445964 0.904661 O\n0.712537 0.359528 0.339310 O\n0.631173 0.285164 0.661392 O\n0.772208 0.236851 0.994297 O\n0.346435 0.334229 0.479701 O\n0.281633 0.292847 0.247151 O\n0.450625 0.209333 0.900736 O\n0.058525 0.296944 0.431286 O\n0.215650 0.222285 0.750633 O\n0.170141 0.166227 0.996333 O\n0.293434 0.060431 0.421295 O\n0.993773 0.995996 0.234570 O\n",
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"elements": [
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"S",
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],
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"density": 2.090329249908409,
"density_atomic": 0.07921794255448011,
"volume": 618.5467385283517,
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"formula_full": "K4 Mn2 H16 S4 O23",
"formula_reduced": "K4Mn2H16S4O23",
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{
"id": "mp-1205920",
"created_at": "2022-09-04T14:39:10.205522Z",
"structure_string": "Er3 Al3 Co1 Ge2\n1.0\n3.446593 -5.969674 0.000000\n3.446593 5.969674 0.000000\n0.000000 0.000000 4.151290\nEr Al Co Ge\n3 3 1 2\ndirect\n0.596465 0.000000 0.000000 Er\n0.000000 0.596465 0.000000 Er\n0.403535 0.403535 0.000000 Er\n0.227086 0.000000 0.500000 Al\n0.000000 0.227086 0.500000 Al\n0.772914 0.772914 0.500000 Al\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n",
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{
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"structure_string": "Ti2 Ir1 Rh1\n1.0\n0.000000 3.117759 3.117759\n3.117759 0.000000 3.117759\n3.117759 3.117759 0.000000\nTi Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Cr2 O6\n1.0\n5.052288 0.000703 0.000000\n-2.525504 4.700112 0.000001\n0.000000 0.000002 5.831350\nCr O\n2 6\ndirect\n0.580398 0.177194 0.250000 Cr\n0.403272 0.822761 0.750000 Cr\n0.712904 0.813059 0.750000 O\n0.133601 0.505575 0.750000 O\n0.627792 0.494477 0.250000 O\n0.899620 0.186878 0.250000 O\n0.380206 0.000029 0.000005 O\n0.380206 0.000028 0.499995 O\n",
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{
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"structure_string": "La8 Bi3 Sb3\n1.0\n4.887047 6.909691 0.000000\n-4.887047 6.909691 0.000000\n0.000000 6.896012 6.917706\nLa Bi Sb\n8 3 3\ndirect\n0.350401 0.996696 0.258610 La\n0.142127 0.498773 0.111609 La\n0.501227 0.857873 0.888391 La\n0.003304 0.649599 0.741390 La\n0.645061 0.503872 0.603451 La\n0.856169 0.994567 0.258512 La\n0.496128 0.354939 0.396549 La\n0.005433 0.143831 0.741488 La\n0.248404 0.250313 0.876800 Bi\n0.749687 0.751596 0.123200 Bi\n0.627102 0.372898 0.000000 Bi\n0.873237 0.126763 0.500000 Sb\n0.126504 0.624785 0.373838 Sb\n0.375215 0.873496 0.626162 Sb\n",
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{
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{
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"structure_string": "Li1 Cu3\n1.0\n-1.787264 1.787264 3.705695\n1.787264 -1.787264 3.705695\n1.787264 1.787264 -3.705695\nLi Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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{
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"nsites": 104,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-P-Yb",
"density": 3.2099999253036477,
"density_atomic": 0.061300236619563984,
"volume": 1696.567676327833,
"volume_molar": 9.824008995877243,
"formula_full": "Yb8 P24 O72",
"formula_reduced": "Yb(PO3)3",
"formula_anonymous": "AB3C9",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.19571779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6636295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.586000Z",
"spacegroup": 148
},
{
"id": "mp-1210463",
"created_at": "2022-09-04T14:39:08.059791Z",
"structure_string": "Na6 Cu2 F12\n1.0\n4.560690 0.000000 -3.161911\n0.000000 5.760849 0.000000\n4.551038 0.000000 6.541608\nNa Cu F\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.014680 0.442243 0.255301 Na\n0.985320 0.557757 0.744699 Na\n0.485320 0.942243 0.244699 Na\n0.514680 0.057757 0.755301 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.164757 0.721450 0.070338 F\n0.835243 0.278550 0.929662 F\n0.335243 0.221450 0.429662 F\n0.664757 0.778550 0.570338 F\n0.883829 0.056504 0.225705 F\n0.116171 0.943496 0.774295 F\n0.616171 0.556504 0.274295 F\n0.383829 0.443496 0.725705 F\n0.285095 0.175599 0.053341 F\n0.714905 0.824401 0.946659 F\n0.214905 0.675599 0.446659 F\n0.785095 0.324401 0.553341 F\n",
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"elements": [
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],
"chemical_system": "Cu-F-Na",
"density": 3.2133601282650885,
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"volume": 254.76907259165927,
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"formula_full": "Na6 Cu2 F12",
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"updated_at": "2021-11-28T01:34:26.116000Z",
"spacegroup": 14
}
]
}