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{
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{
"id": "mp-1203632",
"created_at": "2022-09-04T14:41:28.572771Z",
"structure_string": "Na4 V4 Cu2 H8 O12 F12\n1.0\n0.000000 -5.365853 0.000000\n-8.314949 0.000000 0.021594\n-0.093617 0.000000 -10.435748\nNa V Cu H O F\n4 4 2 8 12 12\ndirect\n0.550372 0.549102 0.337402 Na\n0.050372 0.450898 0.162598 Na\n0.449628 0.450898 0.662598 Na\n0.949628 0.549102 0.837402 Na\n0.951392 0.288740 0.504263 V\n0.451392 0.711260 0.995737 V\n0.048608 0.711260 0.495737 V\n0.548608 0.288740 0.004263 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558091 0.155990 0.286959 H\n0.058091 0.844010 0.213041 H\n0.441909 0.844010 0.713041 H\n0.941909 0.155990 0.786959 H\n0.441819 0.988611 0.261247 H\n0.941819 0.011389 0.238753 H\n0.558181 0.011389 0.738753 H\n0.058181 0.988611 0.761247 H\n0.140839 0.142077 0.466089 O\n0.640839 0.857923 0.033911 O\n0.859161 0.857923 0.533911 O\n0.359161 0.142077 0.966089 O\n0.672586 0.198973 0.544784 O\n0.172586 0.801027 0.955216 O\n0.327414 0.801027 0.455216 O\n0.827414 0.198973 0.044784 O\n0.579737 0.040752 0.307886 O\n0.079737 0.959248 0.192114 O\n0.420263 0.959248 0.692114 O\n0.920263 0.040752 0.807886 O\n0.219733 0.471646 0.465170 F\n0.719733 0.528354 0.034830 F\n0.780267 0.528354 0.534830 F\n0.280267 0.471646 0.965170 F\n0.064269 0.320485 0.676435 F\n0.564269 0.679515 0.823565 F\n0.935731 0.679515 0.323565 F\n0.435731 0.320485 0.176435 F\n0.850698 0.340114 0.334190 F\n0.350698 0.659886 0.165810 F\n0.149302 0.659886 0.665810 F\n0.649302 0.340114 0.834190 F\n",
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"elements": [
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"V",
"Cu",
"H",
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"F"
],
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"density": 3.0343956066047952,
"density_atomic": 0.09020222051373608,
"volume": 465.6204665560777,
"volume_molar": 6.676266643660887,
"formula_full": "Na4 V4 Cu2 H8 O12 F12",
"formula_reduced": "Na2V2CuH4(OF)6",
"formula_anonymous": "AB2C2D4E6F6",
"energy": -250.42053652,
"energy_per_atom": -5.962393726666667,
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"is_stable": null,
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"energy_uncorrected": -229.83253652,
"band_gap": 0.7481,
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"is_magnetic": true,
"total_magnetization": 1.9905484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.331000Z",
"spacegroup": 14
},
{
"id": "mp-1247898",
"created_at": "2022-09-04T14:41:19.081216Z",
"structure_string": "Al8 P8 H34 N7 O36 F5\n1.0\n9.563507 0.001638 0.006430\n0.001406 9.681688 0.006174\n0.006842 0.006517 9.969541\nAl P H N O F\n8 8 34 7 36 5\ndirect\n0.104568 0.258155 0.359496 Al\n0.156399 0.470853 0.823500 Al\n0.344454 0.528054 0.323751 Al\n0.390018 0.737408 0.861944 Al\n0.608097 0.238826 0.634741 Al\n0.655607 0.027670 0.173348 Al\n0.845150 0.974651 0.670554 Al\n0.890073 0.761968 0.136225 Al\n0.072307 0.790512 0.853595 P\n0.076775 0.486482 0.139345 P\n0.416290 0.513060 0.640594 P\n0.425505 0.215324 0.354374 P\n0.570940 0.715395 0.143949 P\n0.577694 0.016320 0.856727 P\n0.921835 0.982702 0.357903 P\n0.926593 0.290753 0.641726 P\n0.004082 0.097103 0.056804 H\n0.029233 0.257010 0.992154 H\n0.068527 0.662981 0.629072 H\n0.142135 0.686305 0.465074 H\n0.148744 0.030555 0.697647 H\n0.174579 0.982369 0.225003 H\n0.241651 0.894011 0.090424 H\n0.237690 0.171909 0.749463 H\n0.254982 0.829387 0.248515 H\n0.259853 0.111753 0.590437 H\n0.288499 0.564281 0.009600 H\n0.323365 0.021001 0.724635 H\n0.350208 0.969805 0.203057 H\n0.368815 0.304988 0.958384 H\n0.452189 0.362012 0.099982 H\n0.481245 0.734230 0.499112 H\n0.492687 0.897826 0.556632 H\n0.507906 0.401579 0.940330 H\n0.526147 0.239720 0.002958 H\n0.549207 0.857616 0.397703 H\n0.636058 0.807127 0.540865 H\n0.649340 0.473377 0.301989 H\n0.673858 0.522031 0.770713 H\n0.708246 0.063574 0.487891 H\n0.740107 0.608098 0.906518 H\n0.738781 0.331738 0.251602 H\n0.762863 0.672149 0.748430 H\n0.759633 0.393968 0.410364 H\n0.790409 0.937060 0.987931 H\n0.823682 0.483793 0.275558 H\n0.848286 0.526354 0.797050 H\n0.869100 0.198165 0.038177 H\n0.950758 0.136996 0.896784 H\n0.028851 0.570374 0.492486 H\n0.242770 0.083326 0.688969 N\n0.255344 0.919157 0.190327 N\n0.465296 0.328028 0.001750 N\n0.538354 0.824902 0.496695 N\n0.743223 0.420904 0.311260 N\n0.755979 0.581985 0.807345 N\n0.964635 0.171718 0.994474 N\n0.003674 0.904469 0.769930 O\n0.996237 0.765272 0.986283 O\n0.027143 0.090819 0.298654 O\n0.054379 0.663822 0.520781 O\n0.048794 0.344620 0.209016 O\n0.053540 0.465560 0.987681 O\n0.076189 0.653813 0.768977 O\n0.225640 0.834882 0.885783 O\n0.230471 0.532163 0.165507 O\n0.266880 0.464678 0.670094 O\n0.270879 0.170766 0.382903 O\n0.301903 0.569245 0.911140 O\n0.425299 0.354995 0.278756 O\n0.439075 0.536314 0.488767 O\n0.445026 0.656449 0.708164 O\n0.471767 0.908849 0.800801 O\n0.497445 0.229678 0.490968 O\n0.494760 0.103682 0.267913 O\n0.497992 0.606616 0.231900 O\n0.501062 0.727633 0.005812 O\n0.528577 0.410740 0.695397 O\n0.546570 0.157041 0.786407 O\n0.553835 0.038829 0.008086 O\n0.568961 0.855384 0.218113 O\n0.694774 0.069701 0.586391 O\n0.724527 0.666802 0.119518 O\n0.732366 0.974252 0.831778 O\n0.767468 0.027094 0.331778 O\n0.772100 0.335427 0.614522 O\n0.804134 0.931363 0.086298 O\n0.929883 0.150225 0.714853 O\n0.946786 0.969248 0.508830 O\n0.952955 0.843708 0.286621 O\n0.969802 0.591025 0.196243 O\n0.998382 0.283886 0.503474 O\n0.994276 0.402009 0.730588 O\n0.195402 0.430633 0.402336 F\n0.217650 0.295102 0.868290 F\n0.264282 0.697296 0.370543 F\n0.720878 0.203149 0.135626 F\n0.778616 0.800365 0.637537 F\n",
"nsites": 98,
"nelements": 6,
"elements": [
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"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Al-F-H-N-O-P",
"density": 2.279074769980216,
"density_atomic": 0.10616540992387768,
"volume": 923.0878500847648,
"volume_molar": 5.672413231690033,
"formula_full": "Al8 P8 H34 N7 O36 F5",
"formula_reduced": "Al8P8H34N7O36F5",
"formula_anonymous": "A5B7C8D8E34F36",
"energy": -634.97299885,
"energy_per_atom": -6.479316314795918,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -605.40399885,
"band_gap": 4.9926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.651000Z",
"spacegroup": 1
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 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{
"id": "mp-1224019",
"created_at": "2022-09-04T14:41:18.452778Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n4.849834 0.000000 -0.277872\n0.000000 8.454551 0.000000\n-0.080535 0.000000 11.036427\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.509957 0.397474 0.829832 K\n0.490043 0.897474 0.670168 K\n0.497093 0.605315 0.167206 K\n0.502907 0.105315 0.332794 K\n0.499180 0.498152 0.500340 Fe\n0.500820 0.998152 0.999660 Fe\n0.982896 0.737305 0.414636 P\n0.017104 0.237305 0.085364 P\n0.016116 0.256637 0.582790 P\n0.983884 0.756637 0.917210 P\n0.947051 0.843423 0.229996 H\n0.052949 0.343423 0.270004 H\n0.049379 0.157392 0.769214 H\n0.950621 0.657392 0.730786 H\n0.981078 0.986645 0.496947 H\n0.018922 0.486645 0.003053 H\n0.762567 0.610082 0.392023 O\n0.237433 0.110082 0.107977 O\n0.236761 0.385716 0.604582 O\n0.763239 0.885716 0.895418 O\n0.091540 0.791427 0.286782 O\n0.908460 0.291427 0.213218 O\n0.906728 0.210602 0.713078 O\n0.093272 0.710602 0.786922 O\n0.241962 0.689862 0.491380 O\n0.758038 0.189862 0.008620 O\n0.755225 0.309615 0.507993 O\n0.244775 0.809615 0.992007 O\n0.842212 0.885556 0.470640 O\n0.157788 0.385556 0.029360 O\n0.143168 0.106977 0.528369 O\n0.856832 0.606977 0.971631 O\n0.318164 0.408818 0.348261 F\n0.681836 0.908818 0.151739 F\n0.677708 0.592902 0.649616 F\n0.322292 0.092902 0.850384 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 2.679868874591912,
"density_atomic": 0.07958627855388768,
"volume": 452.33928076715495,
"volume_molar": 7.566807833491577,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -234.51712718,
"energy_per_atom": -6.5143646438888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.16512718,
"band_gap": 2.9297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9977051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.412000Z",
"spacegroup": 4
}
]
}