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{
"id": "mp-1180232",
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"structure_string": "Na2 Ca4 Al4 As4 O22 F8\n1.0\n10.927958 0.000000 0.000000\n0.000000 5.620281 0.000000\n0.000000 2.527088 9.371749\nNa Ca Al As O F\n2 4 4 4 22 8\ndirect\n0.750000 0.498377 0.829074 Na\n0.250000 0.501623 0.170926 Na\n0.913842 0.107427 0.641568 Ca\n0.413842 0.892573 0.358432 Ca\n0.086158 0.892573 0.358432 Ca\n0.586158 0.107427 0.641568 Ca\n0.909449 0.484544 0.237222 Al\n0.409449 0.515456 0.762778 Al\n0.090551 0.515456 0.762778 Al\n0.590551 0.484544 0.237222 Al\n0.750000 0.875029 0.002744 As\n0.250000 0.124971 0.997256 As\n0.750000 0.676898 0.460416 As\n0.250000 0.323102 0.539584 As\n0.750000 0.366716 0.275566 O\n0.250000 0.633284 0.724434 O\n0.068734 0.796714 0.844903 O\n0.568734 0.203286 0.155097 O\n0.931266 0.203286 0.155097 O\n0.431266 0.796714 0.844903 O\n0.750000 0.953081 0.820247 O\n0.250000 0.046919 0.179753 O\n0.877320 0.697986 0.057625 O\n0.377320 0.302014 0.942375 O\n0.122680 0.302014 0.942375 O\n0.622680 0.697986 0.057625 O\n0.750000 0.385972 0.572713 O\n0.250000 0.614028 0.427287 O\n0.750000 0.885162 0.558088 O\n0.250000 0.114838 0.441912 O\n0.120138 0.295457 0.646806 O\n0.620138 0.704543 0.353194 O\n0.879862 0.704543 0.353194 O\n0.379862 0.295457 0.646806 O\n0.750000 0.159301 0.048201 O\n0.250000 0.840699 0.951799 O\n0.936140 0.402180 0.780825 F\n0.436140 0.597820 0.219175 F\n0.063860 0.597820 0.219175 F\n0.563860 0.402180 0.780825 F\n0.031267 0.769893 0.604608 F\n0.531267 0.230107 0.395392 F\n0.968733 0.230107 0.395392 F\n0.468733 0.769893 0.604608 F\n",
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{
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"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n4.913292 3.475630 -3.330120\n-4.913329 3.475666 3.330118\n0.922597 -0.000008 8.075305\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.028828 0.971167 0.085798 Ba\n0.771920 0.228079 0.321944 Mg\n0.022950 0.977048 0.595482 Al\n0.514198 0.941641 0.593727 Al\n0.058357 0.485796 0.593729 Al\n0.294160 0.705845 0.916649 P\n0.663545 0.336456 0.987036 P\n0.392429 0.607576 0.489554 H\n0.653298 0.346699 0.614575 H\n0.357562 0.642450 0.122478 O\n0.598730 0.401271 0.779516 O\n0.142511 0.857490 0.830530 O\n0.812954 0.187047 0.093722 O\n0.146460 0.488717 0.830368 O\n0.511288 0.853545 0.830368 O\n0.465651 0.193731 0.092689 O\n0.806273 0.534347 0.092691 O\n0.314343 0.685652 0.500919 O\n0.712909 0.287091 0.557896 O\n0.724800 0.928826 0.528012 O\n0.071174 0.275195 0.528016 O\n0.000783 0.774536 0.476258 O\n0.225458 0.999211 0.476257 O\n",
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],
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"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
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{
"id": "mp-1226404",
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"structure_string": "Cu4 Si4 H72 C28 S12 I4\n1.0\n13.380489 0.000000 0.000000\n0.000000 9.791239 0.000000\n0.000000 2.759691 13.488168\nCu Si H C S I\n4 4 72 28 12 4\ndirect\n0.019379 0.555092 0.093779 Cu\n0.519379 0.444908 0.406221 Cu\n0.980621 0.444908 0.906221 Cu\n0.480621 0.555092 0.593779 Cu\n0.132191 0.815009 0.232429 Si\n0.632191 0.184991 0.267571 Si\n0.867809 0.184991 0.767571 Si\n0.367809 0.815009 0.732429 Si\n0.161689 0.056862 0.255408 H\n0.661689 0.943138 0.244592 H\n0.838311 0.943138 0.744592 H\n0.338311 0.056862 0.755408 H\n0.226232 0.025916 0.148927 H\n0.726232 0.974084 0.351073 H\n0.773768 0.974084 0.851073 H\n0.273768 0.025916 0.648927 H\n0.220192 0.342810 0.104087 H\n0.720192 0.657190 0.395913 H\n0.779808 0.657190 0.895913 H\n0.279808 0.342810 0.604087 H\n0.977873 0.946706 0.176901 H\n0.477873 0.053294 0.323099 H\n0.022127 0.053294 0.823099 H\n0.522127 0.946706 0.676901 H\n0.864831 0.843679 0.004066 H\n0.364831 0.156321 0.495934 H\n0.135169 0.156321 0.995934 H\n0.635169 0.843679 0.504066 H\n0.275044 0.957844 0.268514 H\n0.775044 0.042156 0.231486 H\n0.724956 0.042156 0.731486 H\n0.224956 0.957844 0.768514 H\n0.162901 0.697096 0.406174 H\n0.662901 0.302904 0.093826 H\n0.837099 0.302904 0.593826 H\n0.337099 0.697096 0.906174 H\n0.053473 0.689427 0.583442 H\n0.553473 0.310573 0.916558 H\n0.946527 0.310573 0.416558 H\n0.446527 0.689427 0.083442 H\n0.952311 0.807708 0.583741 H\n0.452311 0.192292 0.916259 H\n0.047689 0.192292 0.416259 H\n0.547689 0.807708 0.083741 H\n0.049133 0.638974 0.359377 H\n0.549133 0.361026 0.140623 H\n0.950867 0.361026 0.640623 H\n0.450867 0.638974 0.859377 H\n0.783815 0.708240 0.066476 H\n0.283815 0.291760 0.433524 H\n0.216185 0.291760 0.933524 H\n0.716185 0.708240 0.566476 H\n0.265223 0.508783 0.040199 H\n0.765223 0.491217 0.459801 H\n0.734777 0.491217 0.959801 H\n0.234777 0.508783 0.540199 H\n0.040702 0.894525 0.075243 H\n0.540702 0.105475 0.424757 H\n0.959298 0.105475 0.924757 H\n0.459298 0.894525 0.575243 H\n0.223298 0.741380 0.097474 H\n0.723298 0.258620 0.402526 H\n0.776702 0.258620 0.902526 H\n0.276702 0.741380 0.597474 H\n0.934767 0.655773 0.532236 H\n0.434767 0.344227 0.967764 H\n0.065233 0.344227 0.467764 H\n0.565233 0.655773 0.032236 H\n0.288268 0.685088 0.212789 H\n0.788268 0.314912 0.287211 H\n0.711732 0.314912 0.787211 H\n0.211732 0.685088 0.712789 H\n0.324704 0.420185 0.153773 H\n0.824704 0.579815 0.346227 H\n0.675296 0.579815 0.846227 H\n0.175296 0.420185 0.653773 H\n0.790839 0.869976 0.108344 H\n0.290839 0.130024 0.391656 H\n0.209161 0.130024 0.891656 H\n0.709161 0.869976 0.608344 H\n0.205520 0.979645 0.225648 C\n0.705520 0.020355 0.274352 C\n0.794480 0.020355 0.774352 C\n0.294480 0.979645 0.725648 C\n0.016495 0.859911 0.152833 C\n0.516495 0.140089 0.347167 C\n0.983505 0.140089 0.847167 C\n0.483505 0.859911 0.652833 C\n0.094088 0.731445 0.363735 C\n0.594088 0.268555 0.136265 C\n0.905912 0.268555 0.636265 C\n0.405912 0.731445 0.863735 C\n0.833093 0.794114 0.075946 C\n0.333093 0.205886 0.424054 C\n0.166907 0.205886 0.924054 C\n0.666907 0.794114 0.575946 C\n0.988285 0.737048 0.541443 C\n0.488285 0.262952 0.958557 C\n0.011715 0.262952 0.458557 C\n0.511715 0.737048 0.041443 C\n0.214593 0.692389 0.176526 C\n0.714593 0.307611 0.323474 C\n0.785407 0.307611 0.823474 C\n0.285407 0.692389 0.676526 C\n0.253985 0.441578 0.113332 C\n0.753985 0.558422 0.386668 C\n0.746015 0.558422 0.886668 C\n0.246015 0.441578 0.613332 C\n0.931062 0.715513 0.159480 S\n0.431062 0.284487 0.340520 S\n0.068938 0.284487 0.840520 S\n0.568938 0.715513 0.659480 S\n0.164046 0.519358 0.184374 S\n0.664046 0.480642 0.315626 S\n0.835954 0.480642 0.815626 S\n0.335954 0.519358 0.684374 S\n0.023251 0.847687 0.424460 S\n0.523251 0.152313 0.075540 S\n0.976749 0.152313 0.575540 S\n0.476749 0.847687 0.924460 S\n0.933533 0.314807 0.093578 I\n0.433533 0.685193 0.406422 I\n0.066467 0.685193 0.906422 I\n0.566467 0.314807 0.593578 I\n",
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"H",
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],
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"formula_full": "Cu4 Si4 H72 C28 S12 I4",
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},
{
"id": "mp-727393",
"created_at": "2022-09-04T14:42:59.193288Z",
"structure_string": "Ca4 Mn2 Al4 Si8 B2 O30\n1.0\n7.324374 0.000000 0.000000\n1.312826 8.767896 0.000000\n2.187019 0.000589 9.066518\nCa Mn Al Si B O\n4 2 4 8 2 30\ndirect\n0.245917 0.391974 0.670343 Ca\n0.754083 0.608026 0.329657 Ca\n0.833690 0.105206 0.910081 Ca\n0.166310 0.894794 0.089919 Ca\n0.232622 0.118344 0.401652 Mn\n0.767378 0.881656 0.598348 Mn\n0.949857 0.258689 0.180415 Al\n0.050143 0.741311 0.819585 Al\n0.656511 0.417358 0.060529 Al\n0.343489 0.582642 0.939471 Al\n0.784393 0.223355 0.547046 Si\n0.215607 0.776645 0.452954 Si\n0.777509 0.518288 0.725538 Si\n0.222491 0.481712 0.274462 Si\n0.303044 0.013319 0.740723 Si\n0.696956 0.986681 0.259277 Si\n0.359328 0.229212 0.979773 Si\n0.640672 0.770788 0.020227 Si\n0.536004 0.289684 0.368221 B\n0.463996 0.710316 0.631779 B\n0.946944 0.170739 0.399364 O\n0.053056 0.829261 0.600636 O\n0.577822 0.303625 0.518534 O\n0.422178 0.696375 0.481466 O\n0.852948 0.345927 0.645630 O\n0.147052 0.654073 0.354370 O\n0.974719 0.571718 0.738168 O\n0.025281 0.428282 0.261832 O\n0.672398 0.636248 0.613349 O\n0.327602 0.363752 0.386651 O\n0.617801 0.497832 0.873680 O\n0.382199 0.502168 0.126320 O\n0.470743 0.875947 0.657178 O\n0.529257 0.124053 0.342822 O\n0.124611 0.941063 0.843837 O\n0.875389 0.058937 0.156163 O\n0.230446 0.135829 0.625340 O\n0.769554 0.864171 0.374660 O\n0.408302 0.095616 0.848085 O\n0.591698 0.904384 0.151915 O\n0.558784 0.236264 0.023917 O\n0.441216 0.763736 0.976083 O\n0.290564 0.386520 0.899863 O\n0.709436 0.613480 0.100137 O\n0.205475 0.166290 0.122048 O\n0.794525 0.833710 0.877952 O\n0.673066 0.357157 0.261169 O\n0.326934 0.642843 0.738831 O\n0.896780 0.316410 0.005430 O\n0.103220 0.683590 0.994570 O\n",
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{
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{
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"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n",
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"energy_per_atom": -6.147310739571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.98775177,
"band_gap": 1.0941999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9595154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.614000Z",
"spacegroup": 14
},
{
"id": "mp-1233039",
"created_at": "2022-09-04T14:45:59.084694Z",
"structure_string": "K2 Ba1 Mg1 Co1 N6 O12\n1.0\n6.867137 0.710541 -4.491733\n-1.568674 6.723221 -4.491733\n-0.449974 -0.631315 8.342144\nK Ba Mg Co N O\n2 1 1 1 6 12\ndirect\n0.295818 0.795818 0.500000 K\n0.795819 0.295819 0.500000 K\n0.602021 0.602021 0.000000 Ba\n0.350270 0.350270 0.000000 Mg\n0.993764 0.993764 0.000000 Co\n0.196558 0.785612 0.000000 N\n0.785613 0.196559 0.000001 N\n0.195053 0.195054 0.441423 N\n0.753631 0.753631 0.558577 N\n0.157611 0.157612 0.999999 N\n0.841558 0.841558 0.000000 N\n0.614524 0.157244 0.802043 O\n0.812481 0.355202 0.197958 O\n0.157244 0.614524 0.802043 O\n0.355201 0.812481 0.197957 O\n0.325886 0.111794 0.000001 O\n0.596013 0.596014 0.396520 O\n0.891940 0.678206 0.000000 O\n0.678207 0.891940 0.000000 O\n0.801159 0.801159 0.473531 O\n0.327627 0.327627 0.526469 O\n0.199493 0.199494 0.603480 O\n0.111793 0.325885 0.000000 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"K",
"Ba",
"Mg",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Mg-N-O",
"density": 2.663325540869617,
"density_atomic": 0.06417858915273257,
"volume": 358.3749705881578,
"volume_molar": 9.383410946707592,
"formula_full": "K2 Ba1 Mg1 Co1 N6 O12",
"formula_reduced": "K2BaMgCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -146.95028806,
"energy_per_atom": -6.389142959130434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.06828806,
"band_gap": 0.1091999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0075059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.003000Z",
"spacegroup": 42
}
]
}