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{
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"structure_string": "Li4 Fe2 P10 O30\n1.0\n13.468809 0.000000 0.000000\n0.000000 5.156850 0.000000\n0.000000 1.821922 8.668142\nLi Fe P O\n4 2 10 30\ndirect\n0.616008 0.940791 0.097007 Li\n0.383992 0.059209 0.902993 Li\n0.116008 0.059209 0.902993 Li\n0.883992 0.940791 0.097007 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.858638 0.998904 0.516600 P\n0.923248 0.658675 0.815897 P\n0.358638 0.001096 0.483400 P\n0.423248 0.341325 0.184103 P\n0.576752 0.658675 0.815897 P\n0.750000 0.454917 0.013570 P\n0.076752 0.341325 0.184103 P\n0.141362 0.001096 0.483400 P\n0.250000 0.545083 0.986430 P\n0.641362 0.998904 0.516600 P\n0.426875 0.149981 0.571680 O\n0.250000 0.808549 0.877560 O\n0.372767 0.707539 0.498182 O\n0.032008 0.190241 0.074453 O\n0.145577 0.138857 0.305361 O\n0.750000 0.191451 0.122440 O\n0.127233 0.707539 0.498182 O\n0.009398 0.487374 0.275306 O\n0.854423 0.861143 0.694639 O\n0.750000 0.944960 0.458889 O\n0.490602 0.487374 0.275306 O\n0.250000 0.287319 0.933944 O\n0.467992 0.190241 0.074453 O\n0.343141 0.555554 0.103882 O\n0.926875 0.850019 0.428320 O\n0.073125 0.149981 0.571680 O\n0.532008 0.809759 0.925547 O\n0.354423 0.138857 0.305361 O\n0.509398 0.512626 0.724694 O\n0.156859 0.555554 0.103882 O\n0.656859 0.444446 0.896118 O\n0.967992 0.809759 0.925547 O\n0.645577 0.861143 0.694639 O\n0.750000 0.712681 0.066056 O\n0.990602 0.512626 0.724694 O\n0.843141 0.444446 0.896118 O\n0.250000 0.055040 0.541111 O\n0.573125 0.850019 0.428320 O\n0.627233 0.292461 0.501818 O\n0.872767 0.292461 0.501818 O\n",
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},
{
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"structure_string": "Rb1 Ru1 F6\n1.0\n3.465893 -3.955387 0.000000\n3.465893 3.955387 0.000000\n-1.048119 0.000000 5.153537\nRb Ru F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.255250 0.255250 0.919103 F\n0.919103 0.255250 0.255250 F\n0.080897 0.744750 0.744750 F\n0.744750 0.744750 0.080897 F\n0.744750 0.080897 0.744750 F\n0.255250 0.919103 0.255250 F\n",
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"density_atomic": 0.056617470196379735,
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"formula_full": "Rb1 Ru1 F6",
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"updated_at": "2021-11-28T01:34:26.555000Z",
"spacegroup": 166
},
{
"id": "mp-7958",
"created_at": "2022-09-04T14:39:07.154236Z",
"structure_string": "K1 La1 O2\n1.0\n6.387740 -1.866281 0.000000\n6.387740 1.866281 0.000000\n5.842477 0.000000 3.186173\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.769774 0.769774 0.769774 O\n0.230226 0.230226 0.230226 O\n",
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"La",
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"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 166
},
{
"id": "mp-1198167",
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"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 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H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 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},
{
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"structure_string": "Ba12 Ca12 Mo8 N32\n1.0\n0.000000 -9.705864 0.000000\n-10.360194 0.000000 0.000000\n0.000000 0.000000 -11.902643\nBa Ca Mo N\n12 12 8 32\ndirect\n0.314309 0.762381 0.616651 Ba\n0.185691 0.262381 0.383349 Ba\n0.814309 0.237619 0.883349 Ba\n0.685691 0.737619 0.116651 Ba\n0.681116 0.232805 0.379663 Ba\n0.818884 0.732805 0.620337 Ba\n0.181116 0.767195 0.120337 Ba\n0.318884 0.267195 0.879663 Ba\n0.628452 0.028493 0.647610 Ba\n0.871548 0.528493 0.352390 Ba\n0.128452 0.971507 0.852390 Ba\n0.371548 0.471507 0.147610 Ba\n0.967635 0.121741 0.599906 Ca\n0.532365 0.621741 0.400094 Ca\n0.467635 0.878259 0.900094 Ca\n0.032365 0.378259 0.099906 Ca\n0.031322 0.881011 0.395880 Ca\n0.468678 0.381011 0.604120 Ca\n0.531322 0.118989 0.104120 Ca\n0.968678 0.618989 0.895880 Ca\n0.386290 0.955126 0.364823 Ca\n0.113710 0.455126 0.635177 Ca\n0.886290 0.044874 0.135177 Ca\n0.613710 0.544874 0.864823 Ca\n0.293071 0.098727 0.611314 Mo\n0.206929 0.598727 0.388686 Mo\n0.793071 0.901273 0.888686 Mo\n0.706929 0.401273 0.111314 Mo\n0.704289 0.905243 0.379607 Mo\n0.795711 0.405243 0.620393 Mo\n0.204289 0.094757 0.120393 Mo\n0.295711 0.594757 0.879607 Mo\n0.374896 0.999521 0.727113 N\n0.125104 0.499521 0.272887 N\n0.874896 0.000479 0.772887 N\n0.625104 0.500479 0.227113 N\n0.611370 0.003950 0.270558 N\n0.888630 0.503950 0.729442 N\n0.111370 0.996050 0.229442 N\n0.388630 0.496050 0.770558 N\n0.186168 0.232043 0.674000 N\n0.313832 0.732043 0.326000 N\n0.686168 0.767957 0.826000 N\n0.813832 0.267957 0.174000 N\n0.814974 0.779365 0.314259 N\n0.685026 0.279365 0.685741 N\n0.314974 0.220635 0.185741 N\n0.185026 0.720635 0.814259 N\n0.174725 0.992201 0.526907 N\n0.325275 0.492201 0.473093 N\n0.674725 0.007799 0.973093 N\n0.825275 0.507799 0.026907 N\n0.824139 0.010343 0.465301 N\n0.675861 0.510343 0.534699 N\n0.324139 0.989657 0.034699 N\n0.175861 0.489657 0.965301 N\n0.428166 0.163298 0.512479 N\n0.071834 0.663298 0.487521 N\n0.928166 0.836702 0.987521 N\n0.571834 0.336702 0.012479 N\n0.567612 0.836140 0.476070 N\n0.932388 0.336140 0.523930 N\n0.067612 0.163860 0.023930 N\n0.432388 0.663860 0.976070 N\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.23754025,
"band_gap": 4.8424,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.502000Z",
"spacegroup": 9
},
{
"id": "mp-1226989",
"created_at": "2022-09-04T14:39:38.271493Z",
"structure_string": "Cd3 Ga2 Te6\n1.0\n0.000000 0.000000 -6.289649\n6.215633 -6.495448 0.000000\n-3.115590 -6.505732 3.144825\nCd Ga Te\n3 2 6\ndirect\n0.006389 0.981463 0.017983 Cd\n0.699243 0.166667 0.333333 Cd\n0.321739 0.351870 0.648684 Cd\n0.987047 0.509460 0.995345 Ga\n0.325035 0.823873 0.671322 Ga\n0.281235 0.727933 0.014475 Te\n0.918624 0.880225 0.361058 Te\n0.569571 0.072749 0.669447 Te\n0.233458 0.260584 0.997220 Te\n0.890899 0.453109 0.305608 Te\n0.600093 0.605400 0.652192 Te\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"Te"
],
"chemical_system": "Cd-Ga-Te",
"density": 5.405506256426168,
"density_atomic": 0.028824435994780094,
"volume": 381.62064999266676,
"volume_molar": 20.8924842834412,
"formula_full": "Cd3 Ga2 Te6",
"formula_reduced": "Cd3(GaTe3)2",
"formula_anonymous": "A2B3C6",
"energy": -34.50288818,
"energy_per_atom": -3.136626198181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.97088818,
"band_gap": 0.6487000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.085000Z",
"spacegroup": 5
}
]
}