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{
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{
"id": "mp-769515",
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-8.936439 5.218552 0.070615\n-0.080340 -5.224774 6.528896\n-0.010871 5.248528 6.546781\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.918501 0.706366 0.549733 Na\n0.919006 0.209628 0.055852 Na\n0.731848 0.747741 0.270274 Na\n0.731468 0.478068 0.001950 Na\n0.263024 0.749981 0.239754 Na\n0.264251 0.251854 0.735244 Na\n0.072607 0.281102 0.449358 Na\n0.086882 0.792835 0.939024 Na\n0.656841 0.300068 0.449775 Fe\n0.653538 0.821165 0.928569 Fe\n0.345458 0.196967 0.067058 Fe\n0.345958 0.697283 0.567214 Fe\n0.576101 0.556563 0.691390 P\n0.575630 0.058153 0.192687 P\n0.426092 0.444848 0.309314 P\n0.422268 0.942713 0.811239 P\n0.936888 0.486631 0.266674 C\n0.935262 0.974942 0.778364 C\n0.065291 0.016779 0.221285 C\n0.065090 0.521404 0.726083 C\n0.924777 0.928504 0.301220 O\n0.924745 0.444361 0.817369 O\n0.874300 0.338241 0.406286 O\n0.870859 0.826152 0.919996 O\n0.844104 0.534076 0.211318 O\n0.843488 0.022353 0.722250 O\n0.676881 0.979226 0.083875 O\n0.670403 0.662076 0.775286 O\n0.681820 0.494339 0.565952 O\n0.674564 0.180400 0.260127 O\n0.570971 0.596318 0.153756 O\n0.567129 0.089640 0.659425 O\n0.530164 0.177385 0.069684 O\n0.530298 0.679386 0.572320 O\n0.463366 0.823337 0.941058 O\n0.473433 0.330421 0.433889 O\n0.432147 0.905169 0.343842 O\n0.433228 0.398905 0.837737 O\n0.324565 0.825654 0.739268 O\n0.324904 0.521830 0.420039 O\n0.327988 0.328573 0.237096 O\n0.320748 0.019219 0.921935 O\n0.158126 0.969969 0.275737 O\n0.158280 0.468208 0.773722 O\n0.127677 0.164254 0.080277 O\n0.127462 0.663717 0.579675 O\n0.076678 0.576533 0.191112 O\n0.074887 0.064196 0.702441 O\n",
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"formula_full": "Na8 Fe4 P4 C4 O28",
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},
{
"id": "mp-1352063",
"created_at": "2022-09-04T14:40:28.379373Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.362488 0.000000 0.000000\n-1.832201 8.188440 0.000000\n-3.119498 -4.111248 8.970205\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.212135 0.468235 0.081499 Na\n0.709378 0.974859 0.080994 Na\n0.984106 0.002121 0.268152 Na\n0.253399 0.733417 0.268532 Na\n0.513043 0.502778 0.736976 Na\n0.012398 0.999496 0.735749 Na\n0.791505 0.521966 0.927393 Na\n0.294046 0.025905 0.913118 Na\n0.356773 0.106617 0.343159 Fe\n0.832373 0.582107 0.346462 Fe\n0.148491 0.412516 0.654542 Fe\n0.648676 0.913173 0.654042 Fe\n0.019538 0.267491 0.423899 P\n0.517477 0.768318 0.424370 P\n0.981244 0.735406 0.573908 P\n0.479555 0.233507 0.577732 P\n0.450257 0.203562 0.063112 C\n0.960320 0.713626 0.064738 C\n0.048513 0.286576 0.934709 C\n0.543686 0.791173 0.934910 C\n0.996273 0.225997 0.075223 O\n0.480384 0.742114 0.075255 O\n0.536059 0.280586 0.125700 O\n0.044707 0.790856 0.129141 O\n0.310027 0.055422 0.155896 O\n0.821135 0.565738 0.156512 O\n0.697655 0.760756 0.323119 O\n0.008327 0.445689 0.329597 O\n0.187481 0.247773 0.318180 O\n0.494165 0.934691 0.325436 O\n0.974652 0.724727 0.429029 O\n0.477489 0.226554 0.432871 O\n0.352779 0.599848 0.469836 O\n0.850912 0.102618 0.469702 O\n0.640029 0.404424 0.536634 O\n0.143012 0.907322 0.526567 O\n0.526978 0.775988 0.567853 O\n0.034324 0.270965 0.566772 O\n0.498911 0.063833 0.675435 O\n0.803073 0.744943 0.675096 O\n0.999415 0.565084 0.672012 O\n0.301529 0.242683 0.679252 O\n0.188157 0.433863 0.841874 O\n0.690072 0.932002 0.841720 O\n0.963422 0.207954 0.872323 O\n0.463745 0.707138 0.872538 O\n0.500145 0.267790 0.923322 O\n0.010691 0.777328 0.925113 O\n",
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"elements": [
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"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
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"energy": -85.61254808,
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"updated_at": "2021-11-28T01:35:04.658000Z",
"spacegroup": 1
},
{
"id": "mp-1113044",
"created_at": "2022-09-04T14:43:51.805980Z",
"structure_string": "Cs2 K1 La1 Cl6\n1.0\n0.000000 5.811732 5.811732\n5.811732 0.000000 5.811732\n5.811732 5.811732 0.000000\nCs K La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 La\n0.761051 0.238949 0.238949 Cl\n0.238949 0.238949 0.761051 Cl\n0.238949 0.761051 0.761051 Cl\n0.238949 0.761051 0.238949 Cl\n0.761051 0.238949 0.761051 Cl\n0.761051 0.761051 0.238949 Cl\n",
"nsites": 10,
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"elements": [
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"La",
"Cl"
],
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"density_atomic": 0.025471426435604412,
"volume": 392.59677997545606,
"volume_molar": 23.642730709349458,
"formula_full": "Cs2 K1 La1 Cl6",
"formula_reduced": "Cs2KLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.22420287999999,
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"updated_at": "2021-11-28T01:36:18.865000Z",
"spacegroup": 225
},
{
"id": "mp-1235734",
"created_at": "2022-09-04T14:39:12.650679Z",
"structure_string": "K2 Li1 H2 Se2 O6\n1.0\n5.734577 -0.400807 -1.245758\n-1.496568 5.266701 -2.116528\n0.407490 -0.207083 6.885920\nK Li H Se O\n2 1 2 2 6\ndirect\n0.366573 0.712632 0.216582 K\n0.748345 0.351724 0.868187 K\n0.366199 0.503366 0.567509 Li\n0.250338 0.132736 0.085746 H\n0.664522 0.858449 0.786939 H\n0.921119 0.144042 0.305312 Se\n0.109587 0.837975 0.696205 Se\n0.274389 0.147127 0.944824 O\n0.759562 0.876657 0.059425 O\n0.935744 0.419146 0.268477 O\n0.152610 0.601011 0.769758 O\n0.227975 0.153675 0.320765 O\n0.610537 0.813544 0.628789 O\n",
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],
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"density": 2.7768191785867224,
"density_atomic": 0.0637380080398317,
"volume": 203.95993536346361,
"volume_molar": 9.448272616609843,
"formula_full": "K2 Li1 H2 Se2 O6",
"formula_reduced": "K2LiH2(SeO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -66.83007952,
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"updated_at": "2021-11-28T01:34:30.203000Z",
"spacegroup": 1
},
{
"id": "mp-23804",
"created_at": "2022-09-04T14:41:18.745883Z",
"structure_string": "Mg2 Fe1 H6\n1.0\n0.000000 3.208856 3.208856\n3.208856 0.000000 3.208856\n3.208856 3.208856 0.000000\nMg Fe H\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Fe\n0.756923 0.756923 0.243077 H\n0.243077 0.756923 0.243077 H\n0.756923 0.243077 0.243077 H\n0.243077 0.243077 0.756923 H\n0.756923 0.243077 0.756923 H\n0.243077 0.756923 0.756923 H\n",
"nsites": 9,
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"elements": [
"Mg",
"Fe",
"H"
],
"chemical_system": "Fe-H-Mg",
"density": 2.7767774317396268,
"density_atomic": 0.13619520857615278,
"volume": 66.08161986086097,
"volume_molar": 4.421697960565738,
"formula_full": "Mg2 Fe1 H6",
"formula_reduced": "Mg2FeH6",
"formula_anonymous": "AB2C6",
"energy": -35.67435694,
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"updated_at": "2021-11-28T01:35:18.713000Z",
"spacegroup": 225
},
{
"id": "mp-1220740",
"created_at": "2022-09-04T14:46:37.656518Z",
"structure_string": "Pr4 B24 Br4 O54\n1.0\n14.782409 0.000000 0.000000\n0.000000 8.180473 0.000000\n0.000000 0.045845 9.923451\nPr B Br O\n4 24 4 54\ndirect\n0.831727 0.599733 0.041715 Pr\n0.668533 0.098430 0.545772 Pr\n0.168533 0.901570 0.454228 Pr\n0.331727 0.400267 0.958285 Pr\n0.745653 0.448740 0.309680 B\n0.755669 0.944256 0.811161 B\n0.255669 0.055744 0.188839 B\n0.245653 0.551260 0.690320 B\n0.056165 0.748987 0.964633 B\n0.446510 0.240867 0.461512 B\n0.946510 0.759133 0.538488 B\n0.556165 0.251013 0.035367 B\n0.807812 0.707829 0.673752 B\n0.695192 0.209330 0.172970 B\n0.195192 0.790670 0.827030 B\n0.307812 0.292171 0.326248 B\n0.806594 0.706448 0.415184 B\n0.695548 0.203159 0.913303 B\n0.195548 0.796841 0.086697 B\n0.306594 0.293552 0.584816 B\n0.741769 0.452147 0.782583 B\n0.757307 0.950490 0.283523 B\n0.257307 0.049510 0.716477 B\n0.241769 0.547853 0.217417 B\n0.801715 0.995197 0.047615 B\n0.698810 0.499931 0.544472 B\n0.198810 0.500069 0.455528 B\n0.301715 0.004803 0.952385 B\n0.525158 0.740508 0.013424 Br\n0.948614 0.218258 0.576493 Br\n0.448614 0.781742 0.423507 Br\n0.025158 0.259492 0.986576 Br\n0.748620 0.362026 0.192711 O\n0.752872 0.858452 0.693662 O\n0.252872 0.141548 0.306338 O\n0.248620 0.637974 0.807289 O\n0.792089 0.887352 0.165593 O\n0.703777 0.395823 0.664674 O\n0.203777 0.604177 0.335326 O\n0.292089 0.112648 0.834407 O\n0.966985 0.571198 0.168252 O\n0.534927 0.021528 0.649561 O\n0.034927 0.978472 0.350439 O\n0.466985 0.428802 0.831748 O\n0.927027 0.357379 0.950869 O\n0.555368 0.854827 0.469842 O\n0.055368 0.145173 0.530158 O\n0.427027 0.642621 0.049131 O\n0.784825 0.883075 0.932968 O\n0.711709 0.388834 0.429972 O\n0.211709 0.611166 0.570028 O\n0.284825 0.116925 0.067032 O\n0.100005 0.793591 0.081454 O\n0.401914 0.277335 0.579975 O\n0.901914 0.722665 0.420025 O\n0.600005 0.206409 0.918546 O\n0.731732 0.128780 0.044804 O\n0.772428 0.626812 0.545621 O\n0.272428 0.373188 0.454379 O\n0.231732 0.871220 0.955196 O\n0.889908 0.065660 0.057846 O\n0.608736 0.568159 0.531847 O\n0.108736 0.431841 0.468153 O\n0.389908 0.934340 0.942154 O\n0.101208 0.753165 0.842923 O\n0.401500 0.252422 0.339995 O\n0.901500 0.747578 0.660005 O\n0.601208 0.246835 0.157077 O\n0.736019 0.370356 0.902889 O\n0.760286 0.869112 0.404093 O\n0.260286 0.130888 0.595907 O\n0.236019 0.629644 0.097111 O\n0.967307 0.699772 0.971749 O\n0.535432 0.191967 0.465391 O\n0.035432 0.808033 0.534609 O\n0.467307 0.300228 0.028251 O\n0.791563 0.593904 0.787805 O\n0.712145 0.097318 0.287823 O\n0.212145 0.902682 0.712177 O\n0.291563 0.406096 0.212195 O\n0.779697 0.604157 0.299778 O\n0.726083 0.103765 0.798580 O\n0.226083 0.896235 0.201420 O\n0.279697 0.395843 0.700222 O\n0.060764 0.285673 0.144737 O\n0.560764 0.714327 0.855263 O\n",
"nsites": 86,
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"elements": [
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],
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"density": 2.7767735944093555,
"density_atomic": 0.07166582288564385,
"volume": 1200.0141285927741,
"volume_molar": 8.403086042295845,
"formula_full": "Pr4 B24 Br4 O54",
"formula_reduced": "Pr2B12Br2O27",
"formula_anonymous": "A2B2C12D27",
"energy": -651.46231772,
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"updated_at": "2021-11-28T01:37:39.554000Z",
"spacegroup": 4
},
{
"id": "mp-504117",
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"created_at": "2022-09-04T14:40:24.537955Z",
"structure_string": "V6 H6 O18\n1.0\n8.570394 0.000000 0.000000\n0.000000 5.115848 0.000000\n0.000000 1.351033 8.180061\nV H O\n6 6 18\ndirect\n0.554217 0.545541 0.177685 V\n0.054217 0.454459 0.822315 V\n0.444062 0.441903 0.827015 V\n0.944062 0.558097 0.172985 V\n0.753760 0.070358 0.070826 V\n0.253760 0.929642 0.929174 V\n0.368898 0.219375 0.367536 H\n0.868898 0.780625 0.632464 H\n0.777907 0.168398 0.564427 H\n0.659509 0.926210 0.601123 H\n0.277907 0.831602 0.435573 H\n0.159509 0.073790 0.398877 H\n0.587621 0.322748 0.009495 O\n0.087621 0.677252 0.990505 O\n0.407667 0.668857 0.999572 O\n0.907667 0.331143 0.000428 O\n0.595653 0.866121 0.209966 O\n0.095653 0.133879 0.790034 O\n0.399912 0.116288 0.786106 O\n0.899912 0.883712 0.213894 O\n0.748316 0.415624 0.243722 O\n0.248316 0.584376 0.756278 O\n0.752705 0.894045 0.924774 O\n0.252705 0.105955 0.075226 O\n0.434347 0.401092 0.332083 O\n0.934347 0.598908 0.667917 O\n0.559576 0.578340 0.682700 O\n0.059576 0.421660 0.317300 O\n0.764789 0.980820 0.561109 O\n0.264789 0.019180 0.438891 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"H",
"O"
],
"chemical_system": "H-O-V",
"density": 2.7765016067967383,
"density_atomic": 0.08364621466937276,
"volume": 358.6534085084494,
"volume_molar": 7.199537700305547,
"formula_full": "V6 H6 O18",
"formula_reduced": "VHO3",
"formula_anonymous": "ABC3",
"energy": -222.07072492,
"energy_per_atom": -7.402357497333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.50472492,
"band_gap": 2.1038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.211000Z",
"spacegroup": 4
}
]
}