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{
"id": "mp-5382",
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{
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},
{
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"structure_string": "Co12 P4\n1.0\n-4.441724 4.441724 2.185389\n4.441724 -4.441724 2.185389\n4.441724 4.441724 -2.185389\nCo P\n12 4\ndirect\n0.466216 0.079680 0.049542 Co\n0.030138 0.416674 0.950458 Co\n0.583326 0.533784 0.613464 Co\n0.920320 0.969862 0.386536 Co\n0.062560 0.665498 0.670407 Co\n0.995090 0.392153 0.329593 Co\n0.607847 0.937440 0.602938 Co\n0.334502 0.004910 0.397062 Co\n0.661762 0.848172 0.974858 Co\n0.873314 0.686904 0.025142 Co\n0.313096 0.338238 0.186410 Co\n0.151828 0.126686 0.813590 Co\n0.471175 0.809479 0.244403 P\n0.565077 0.226772 0.755597 P\n0.773228 0.528825 0.338304 P\n0.190521 0.434923 0.661696 P\n",
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{
"id": "mp-1227937",
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"structure_string": "Ba1 Bi1 Br1 O2\n1.0\n-2.058886 2.058886 7.006467\n2.058886 -2.058886 7.006467\n2.058886 2.058886 -7.006467\nBa Bi Br O\n1 1 1 2\ndirect\n0.855500 0.855500 0.000000 Ba\n0.172350 0.172350 0.000000 Bi\n0.491345 0.491345 0.000000 Br\n0.740403 0.240403 0.500000 O\n0.240403 0.740403 0.500000 O\n",
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{
"id": "mp-13073",
"created_at": "2022-09-04T14:45:26.305347Z",
"structure_string": "Pr2 Ni2 Ge6\n1.0\n2.087635 -10.988492 0.000000\n2.087635 10.988492 0.000000\n0.000000 0.000000 4.201523\nPr Ni Ge\n2 2 6\ndirect\n0.668666 0.331334 0.500000 Pr\n0.331334 0.668666 0.500000 Pr\n0.891530 0.108470 0.000000 Ni\n0.108470 0.891530 0.000000 Ni\n0.443327 0.556673 0.000000 Ge\n0.556673 0.443327 0.000000 Ge\n0.056675 0.943325 0.500000 Ge\n0.943325 0.056675 0.500000 Ge\n0.215896 0.784104 0.000000 Ge\n0.784104 0.215896 0.000000 Ge\n",
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"volume": 192.76554328960012,
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"formula_full": "Pr2 Ni2 Ge6",
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{
"id": "mp-757895",
"created_at": "2022-09-04T14:45:25.725238Z",
"structure_string": "Li4 Cr2 Co2 P4 O16\n1.0\n0.067235 -0.000024 4.771743\n10.307449 0.000089 0.146852\n0.000050 6.143656 -0.000030\nLi Cr Co P O\n4 2 2 4 16\ndirect\n0.000595 0.000313 0.999688 Li\n0.000595 0.000315 0.500311 Li\n0.500643 0.499628 0.998862 Li\n0.500651 0.499629 0.501139 Li\n0.541294 0.781524 0.249998 Cr\n0.458425 0.218256 0.749999 Cr\n0.980984 0.282965 0.249993 Co\n0.021702 0.719152 0.750001 Co\n0.418133 0.093002 0.249998 P\n0.582899 0.906930 0.750002 P\n0.916030 0.404967 0.750003 P\n0.081942 0.595081 0.249999 P\n0.696488 0.047553 0.749996 O\n0.305796 0.951972 0.249987 O\n0.739677 0.096444 0.250011 O\n0.261736 0.904650 0.750000 O\n0.241111 0.399202 0.750000 O\n0.757235 0.600672 0.250001 O\n0.206898 0.454035 0.249990 O\n0.790909 0.545728 0.750008 O\n0.274672 0.163267 0.051709 O\n0.274613 0.163245 0.448283 O\n0.725933 0.835526 0.552088 O\n0.725943 0.835528 0.947916 O\n0.790267 0.336197 0.545163 O\n0.790272 0.336194 0.954853 O\n0.207278 0.664016 0.045063 O\n0.207281 0.664012 0.454938 O\n",
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"formula_full": "Li4 Cr2 Co2 P4 O16",
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{
"id": "mp-696315",
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"structure_string": "Na8 H8 N8 O16\n1.0\n6.358691 0.000000 0.000000\n0.000000 6.808393 0.000000\n0.000000 0.000000 9.887124\nNa H N O\n8 8 8 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.341163 0.500000 0.750000 Na\n0.658837 0.000000 0.250000 Na\n0.658837 0.500000 0.250000 Na\n0.341163 0.000000 0.750000 Na\n0.838445 0.606487 0.724124 H\n0.161555 0.106487 0.275876 H\n0.838445 0.393513 0.775876 H\n0.161555 0.893513 0.224124 H\n0.161555 0.393513 0.275876 H\n0.838445 0.893513 0.724124 H\n0.161555 0.606487 0.224124 H\n0.838445 0.106487 0.775876 H\n0.579300 0.750000 0.524928 N\n0.420700 0.250000 0.475072 N\n0.579300 0.250000 0.975072 N\n0.420700 0.750000 0.024928 N\n0.389830 0.750000 0.475487 N\n0.610170 0.250000 0.524513 N\n0.389830 0.250000 0.024513 N\n0.610170 0.750000 0.975487 N\n0.739271 0.750000 0.439883 O\n0.260729 0.250000 0.560117 O\n0.739271 0.250000 0.060117 O\n0.260729 0.750000 0.939883 O\n0.618199 0.750000 0.656983 O\n0.381801 0.250000 0.343017 O\n0.618199 0.250000 0.843017 O\n0.381801 0.750000 0.156983 O\n0.240775 0.750000 0.571561 O\n0.759225 0.250000 0.428439 O\n0.240775 0.250000 0.928439 O\n0.759225 0.750000 0.071561 O\n0.937110 0.500000 0.750000 O\n0.062890 0.000000 0.250000 O\n0.062890 0.500000 0.250000 O\n0.937110 0.000000 0.750000 O\n",
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{
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"structure_string": "Cs2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.557889 5.557889\n5.557889 0.000000 5.557889\n5.557889 5.557889 0.000000\nCs Cu Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.805525 0.194475 0.194475 N\n0.194475 0.805525 0.805525 N\n0.194475 0.194475 0.805525 N\n0.805525 0.805525 0.194475 N\n0.194475 0.805525 0.194475 N\n0.805525 0.194475 0.805525 N\n0.842689 0.157311 0.349563 O\n0.157311 0.842689 0.650437 O\n0.349563 0.650437 0.842689 O\n0.650437 0.349563 0.157311 O\n0.157311 0.349563 0.842689 O\n0.349563 0.157311 0.650437 O\n0.842689 0.650437 0.157311 O\n0.650437 0.842689 0.349563 O\n0.349563 0.842689 0.157311 O\n0.842689 0.349563 0.650437 O\n0.157311 0.650437 0.349563 O\n0.650437 0.157311 0.842689 O\n",
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{
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"structure_string": "K2 H4 Os2 Br8 N2\n1.0\n0.000000 0.000000 -7.756419\n-4.577310 -7.189192 0.000000\n-4.577310 7.189192 0.000000\nK H Os Br N\n2 4 2 8 2\ndirect\n0.811665 0.331695 0.668305 K\n0.311665 0.668305 0.331695 K\n0.973959 0.541112 0.458888 H\n0.473959 0.458888 0.541112 H\n0.527281 0.856870 0.143130 H\n0.027281 0.143130 0.856870 H\n0.780575 0.835010 0.164990 Os\n0.280575 0.164990 0.835010 Os\n0.688568 0.530689 0.094770 Br\n0.188568 0.469311 0.905231 Br\n0.188568 0.094770 0.530689 Br\n0.688568 0.905231 0.469311 Br\n0.731316 0.769999 0.853876 Br\n0.231316 0.230001 0.146124 Br\n0.231316 0.853876 0.769999 Br\n0.731316 0.146124 0.230001 Br\n0.994752 0.822125 0.177875 N\n0.494752 0.177875 0.822125 N\n",
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{
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"structure_string": "Ta2 Mn1 Cr1\n1.0\n-4.810261 5.180965 7.323344\n4.810261 -5.180965 7.323344\n4.810261 5.180965 -7.323344\nTa Mn Cr\n2 1 1\ndirect\n0.000000 0.265563 0.265563 Ta\n0.000000 0.734437 0.734437 Ta\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n",
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{
"id": "mp-1214410",
"created_at": "2022-09-04T14:45:25.764944Z",
"structure_string": "Ca1 H12 W6 Cl2\n1.0\n0.000000 0.000000 -2.573668\n-5.568685 -9.645246 0.000000\n-5.568685 9.645246 0.000000\nCa H W Cl\n1 12 6 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.978909 0.594608 0.042194 H\n0.978909 0.447586 0.405392 H\n0.021091 0.552414 0.957806 H\n0.978909 0.957806 0.552414 H\n0.021091 0.042194 0.594608 H\n0.021091 0.405392 0.447586 H\n0.499608 0.643608 0.857232 H\n0.499608 0.213624 0.356392 H\n0.500392 0.786376 0.142768 H\n0.499608 0.142768 0.786376 H\n0.500392 0.857232 0.643608 H\n0.500392 0.356392 0.213624 H\n0.000000 0.256591 0.256591 W\n0.000000 0.000000 0.743409 W\n0.000000 0.743409 0.000000 W\n0.500000 0.766204 0.766204 W\n0.500000 0.000000 0.233796 W\n0.500000 0.233796 0.000000 W\n0.634053 0.666667 0.333333 Cl\n0.365947 0.333333 0.666667 Cl\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"H",
"W",
"Cl"
],
"chemical_system": "Ca-Cl-H-W",
"density": 7.364331669620202,
"density_atomic": 0.07595752679096604,
"volume": 276.47029711475045,
"volume_molar": 7.928300215162139,
"formula_full": "Ca1 H12 W6 Cl2",
"formula_reduced": "CaH12(W3Cl)2",
"formula_anonymous": "AB2C6D12",
"energy": -114.81638109,
"energy_per_atom": -5.467446718571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.44038109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.875000Z",
"spacegroup": 150
},
{
"id": "mp-29387",
"created_at": "2022-09-04T14:45:25.770266Z",
"structure_string": "K20 Sn4 Bi12\n1.0\n8.958119 0.000000 0.000000\n0.000000 10.259890 0.000000\n0.000000 10.227349 16.607578\nK Sn Bi\n20 4 12\ndirect\n0.316819 0.155911 0.921763 K\n0.816819 0.844089 0.578237 K\n0.683181 0.844089 0.078237 K\n0.183181 0.155911 0.421763 K\n0.018087 0.740581 0.423855 K\n0.518087 0.259419 0.076145 K\n0.981913 0.259419 0.576145 K\n0.481913 0.740581 0.923855 K\n0.003282 0.450392 0.743519 K\n0.503282 0.549608 0.756481 K\n0.996718 0.549608 0.256481 K\n0.496718 0.450392 0.243519 K\n0.839149 0.163916 0.260677 K\n0.339149 0.836084 0.239323 K\n0.160851 0.836084 0.739323 K\n0.660851 0.163916 0.760677 K\n0.001733 0.123544 0.086676 K\n0.501733 0.876456 0.413324 K\n0.998267 0.876456 0.913324 K\n0.498267 0.123544 0.586676 K\n0.146464 0.484820 0.088097 Sn\n0.646464 0.515180 0.411903 Sn\n0.853536 0.515180 0.911903 Sn\n0.353536 0.484820 0.588097 Sn\n0.191546 0.485736 0.933124 Bi\n0.691546 0.514264 0.566876 Bi\n0.808454 0.514264 0.066876 Bi\n0.308454 0.485736 0.433124 Bi\n0.264717 0.762740 0.081107 Bi\n0.764717 0.237260 0.418893 Bi\n0.735283 0.237260 0.918893 Bi\n0.235283 0.762740 0.581107 Bi\n0.239461 0.188184 0.230032 Bi\n0.739461 0.811816 0.269968 Bi\n0.760539 0.811816 0.769968 Bi\n0.260539 0.188184 0.730032 Bi\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Sn",
"Bi"
],
"chemical_system": "Bi-K-Sn",
"density": 4.095422708065934,
"density_atomic": 0.023585042762778556,
"volume": 1526.3911268719207,
"volume_molar": 25.533728391215902,
"formula_full": "K20 Sn4 Bi12",
"formula_reduced": "K5SnBi3",
"formula_anonymous": "AB3C5",
"energy": -97.50644148,
"energy_per_atom": -2.7085122633333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.50644148,
"band_gap": 0.0032999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.341000Z",
"spacegroup": 14
}
]
}