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{
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{
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"structure_string": "Li24 V8 F40\n1.0\n5.661756 0.000000 0.000000\n0.000000 12.016350 0.000000\n0.000000 0.000000 12.043269\nLi V F\n24 8 40\ndirect\n0.042936 0.300987 0.330023 Li\n0.042936 0.199013 0.830023 Li\n0.162714 0.082662 0.579865 Li\n0.162714 0.417338 0.079865 Li\n0.230564 0.537492 0.316093 Li\n0.230564 0.962508 0.816093 Li\n0.269436 0.037492 0.316093 Li\n0.269436 0.462508 0.816093 Li\n0.337286 0.917338 0.079865 Li\n0.337286 0.582662 0.579865 Li\n0.457064 0.699013 0.830023 Li\n0.457064 0.800987 0.330023 Li\n0.542936 0.300987 0.169977 Li\n0.542936 0.199013 0.669977 Li\n0.662714 0.417338 0.420135 Li\n0.662714 0.082662 0.920135 Li\n0.730564 0.537492 0.183907 Li\n0.730564 0.962508 0.683907 Li\n0.769436 0.462508 0.683907 Li\n0.769436 0.037492 0.183907 Li\n0.837286 0.582662 0.920135 Li\n0.837286 0.917338 0.420135 Li\n0.957064 0.800987 0.169977 Li\n0.957064 0.699013 0.669977 Li\n0.219162 0.166484 0.072420 V\n0.219162 0.333516 0.572420 V\n0.280838 0.666484 0.072420 V\n0.280838 0.833516 0.572420 V\n0.719162 0.166484 0.427580 V\n0.719162 0.333516 0.927580 V\n0.780838 0.666484 0.427580 V\n0.780838 0.833516 0.927580 V\n0.958944 0.642479 0.146812 F\n0.958944 0.857521 0.646812 F\n0.109218 0.687173 0.507276 F\n0.109218 0.812827 0.007276 F\n0.116980 0.481581 0.661281 F\n0.116980 0.018419 0.161281 F\n0.185148 0.299134 0.192381 F\n0.185148 0.200866 0.692381 F\n0.317717 0.072126 0.930238 F\n0.317717 0.427874 0.430238 F\n0.182283 0.572126 0.930238 F\n0.182283 0.927874 0.430238 F\n0.314852 0.799134 0.192381 F\n0.314852 0.700866 0.692381 F\n0.383020 0.981581 0.661281 F\n0.383020 0.518419 0.161281 F\n0.390782 0.187173 0.507276 F\n0.390782 0.312827 0.007276 F\n0.541056 0.142479 0.146812 F\n0.541056 0.357521 0.646812 F\n0.458944 0.857521 0.853188 F\n0.458944 0.642479 0.353188 F\n0.609218 0.687173 0.992724 F\n0.609218 0.812827 0.492724 F\n0.616980 0.481581 0.838719 F\n0.616980 0.018419 0.338719 F\n0.685148 0.200866 0.807619 F\n0.685148 0.299134 0.307619 F\n0.817717 0.427874 0.069762 F\n0.817717 0.072126 0.569762 F\n0.682283 0.572126 0.569762 F\n0.682283 0.927874 0.069762 F\n0.814852 0.799134 0.307619 F\n0.814852 0.700866 0.807619 F\n0.883020 0.518419 0.338719 F\n0.883020 0.981581 0.838719 F\n0.890782 0.312827 0.492724 F\n0.890782 0.187173 0.992724 F\n0.041056 0.142479 0.353188 F\n0.041056 0.357521 0.853188 F\n",
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{
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"created_at": "2022-09-04T14:39:15.717513Z",
"structure_string": "Pm8 Mg4 S16\n1.0\n8.192812 0.000000 0.000000\n0.000000 7.230968 0.000000\n0.000000 0.000000 11.666255\nPm Mg S\n8 4 16\ndirect\n0.029374 0.750000 0.312829 Pm\n0.970626 0.250000 0.687171 Pm\n0.470626 0.250000 0.812829 Pm\n0.529374 0.750000 0.187171 Pm\n0.085988 0.250000 0.031553 Pm\n0.914012 0.750000 0.968447 Pm\n0.414012 0.750000 0.531553 Pm\n0.585988 0.250000 0.468447 Pm\n0.190214 0.250000 0.414530 Mg\n0.809786 0.750000 0.585470 Mg\n0.309786 0.750000 0.914530 Mg\n0.690214 0.250000 0.085470 Mg\n0.141615 0.496498 0.845128 S\n0.858385 0.503502 0.154872 S\n0.358385 0.503502 0.345128 S\n0.641615 0.496498 0.654872 S\n0.641615 0.003502 0.654872 S\n0.358385 0.996498 0.345128 S\n0.858385 0.996498 0.154872 S\n0.141615 0.003502 0.845128 S\n0.909797 0.250000 0.446362 S\n0.090203 0.750000 0.553638 S\n0.590203 0.750000 0.946362 S\n0.409797 0.250000 0.053638 S\n0.205911 0.750000 0.109014 S\n0.794089 0.250000 0.890986 S\n0.294089 0.250000 0.609014 S\n0.705911 0.750000 0.390986 S\n",
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{
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"structure_string": "Ba4 H64 C16 S16 N8 O40\n1.0\n8.171641 0.000000 0.000000\n0.000000 8.313482 0.000000\n0.000000 4.785502 23.410974\nBa H C S N O\n4 64 16 16 8 40\ndirect\n0.314302 0.123593 0.067353 Ba\n0.685698 0.876407 0.932647 Ba\n0.814302 0.876407 0.432647 Ba\n0.185698 0.123593 0.567353 Ba\n0.089484 0.092375 0.805851 H\n0.228678 0.017676 0.434731 H\n0.763086 0.433929 0.247933 H\n0.282649 0.502109 0.184184 H\n0.212977 0.750929 0.926039 H\n0.259373 0.534528 0.938782 H\n0.905128 0.096619 0.763666 H\n0.601247 0.844238 0.085030 H\n0.910516 0.907625 0.194149 H\n0.497789 0.606416 0.871380 H\n0.094872 0.903381 0.236334 H\n0.736914 0.433929 0.747933 H\n0.002211 0.606416 0.371380 H\n0.101247 0.155762 0.414970 H\n0.602168 0.930763 0.767377 H\n0.712977 0.249071 0.573961 H\n0.067446 0.442068 0.738834 H\n0.567446 0.557932 0.761166 H\n0.728678 0.982324 0.065269 H\n0.029416 0.522187 0.122303 H\n0.263086 0.566071 0.252067 H\n0.430397 0.684456 0.660422 H\n0.502211 0.393584 0.128620 H\n0.066880 0.604649 0.961877 H\n0.638077 0.644503 0.640663 H\n0.997789 0.393584 0.628620 H\n0.217351 0.502109 0.684184 H\n0.621469 0.252402 0.155218 H\n0.861923 0.644503 0.140663 H\n0.932554 0.557932 0.261166 H\n0.236914 0.566071 0.752067 H\n0.740627 0.465472 0.061218 H\n0.566880 0.395351 0.538123 H\n0.970584 0.477813 0.877697 H\n0.410516 0.092375 0.305851 H\n0.102168 0.069237 0.732623 H\n0.433120 0.604649 0.461877 H\n0.361923 0.355497 0.359337 H\n0.771322 0.982324 0.565269 H\n0.398753 0.155762 0.914970 H\n0.397832 0.069237 0.232623 H\n0.405128 0.903381 0.736334 H\n0.878531 0.252402 0.655218 H\n0.930397 0.315544 0.839578 H\n0.787023 0.249071 0.073961 H\n0.287023 0.750929 0.426039 H\n0.138077 0.355497 0.859337 H\n0.271322 0.017676 0.934731 H\n0.759373 0.465472 0.561218 H\n0.898753 0.844238 0.585030 H\n0.717351 0.497891 0.815816 H\n0.933120 0.395351 0.038123 H\n0.529416 0.477813 0.377697 H\n0.121469 0.747598 0.344782 H\n0.594872 0.096619 0.263666 H\n0.897832 0.930763 0.267377 H\n0.470584 0.522187 0.622303 H\n0.069603 0.684456 0.160422 H\n0.589484 0.907625 0.694149 H\n0.240627 0.534528 0.438782 H\n0.569603 0.315544 0.339578 H\n0.782649 0.497891 0.315816 H\n0.432554 0.442068 0.238834 H\n0.378531 0.747598 0.844782 H\n0.528353 0.954863 0.728347 C\n0.991615 0.643655 0.128734 C\n0.847604 0.460681 0.280407 C\n0.196953 0.632386 0.954963 C\n0.491615 0.356345 0.371266 C\n0.152396 0.539319 0.719593 C\n0.652396 0.460681 0.780407 C\n0.471647 0.045137 0.271653 C\n0.971647 0.954863 0.228347 C\n0.508385 0.643655 0.628734 C\n0.008385 0.356345 0.871266 C\n0.803047 0.367614 0.045037 C\n0.028353 0.045137 0.771653 C\n0.347604 0.539319 0.219593 C\n0.696953 0.367614 0.545037 C\n0.303047 0.632386 0.454963 C\n0.211462 0.640649 0.521512 S\n0.483546 0.788412 0.563845 S\n0.509369 0.170272 0.704361 S\n0.535878 0.280726 0.807278 S\n0.990631 0.170272 0.204361 S\n0.711462 0.359351 0.978488 S\n0.009369 0.829728 0.795639 S\n0.035878 0.719274 0.692722 S\n0.490631 0.829728 0.295639 S\n0.964122 0.280726 0.307278 S\n0.983546 0.211588 0.936155 S\n0.016454 0.788412 0.063845 S\n0.788538 0.359351 0.478488 S\n0.464122 0.719274 0.192722 S\n0.288538 0.640649 0.021512 S\n0.516454 0.211588 0.436155 S\n0.204206 0.790670 0.044607 N\n0.704206 0.209330 0.455393 N\n0.429560 0.242932 0.755439 N\n0.295794 0.790670 0.544607 N\n0.929560 0.757068 0.744561 N\n0.795794 0.209330 0.955393 N\n0.570440 0.757068 0.244561 N\n0.070440 0.242932 0.255439 N\n0.486827 0.725641 0.862727 O\n0.259511 0.481729 0.059728 O\n0.609757 0.801521 0.342185 O\n0.079387 0.326120 0.348760 O\n0.740489 0.518271 0.940272 O\n0.013173 0.725641 0.362727 O\n0.390243 0.198479 0.657815 O\n0.325477 0.765762 0.310981 O\n0.884692 0.951827 0.559086 O\n0.674523 0.234238 0.689019 O\n0.115308 0.048173 0.440914 O\n0.759511 0.518271 0.440272 O\n0.384692 0.048173 0.940914 O\n0.513173 0.274359 0.137273 O\n0.902546 0.740841 0.022589 O\n0.987195 0.951659 0.076730 O\n0.174523 0.765762 0.810981 O\n0.579387 0.673880 0.151240 O\n0.849143 0.148759 0.331455 O\n0.420613 0.326120 0.848760 O\n0.150857 0.851241 0.668545 O\n0.920613 0.673880 0.651240 O\n0.097454 0.259159 0.977411 O\n0.012805 0.048341 0.923270 O\n0.615308 0.951827 0.059086 O\n0.040366 0.686232 0.511187 O\n0.825477 0.234238 0.189019 O\n0.240489 0.481729 0.559728 O\n0.402546 0.259159 0.477411 O\n0.890243 0.801521 0.842185 O\n0.597454 0.740841 0.522589 O\n0.459634 0.686232 0.011187 O\n0.109757 0.198479 0.157815 O\n0.487195 0.048341 0.423270 O\n0.349143 0.851241 0.168545 O\n0.512805 0.951659 0.576730 O\n0.540366 0.313768 0.988813 O\n0.650857 0.148759 0.831455 O\n0.959634 0.313768 0.488813 O\n0.986827 0.274359 0.637273 O\n",
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{
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{
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"updated_at": "2021-11-28T01:34:35.567000Z",
"spacegroup": 1
},
{
"id": "mp-1204617",
"created_at": "2022-09-04T14:39:15.277369Z",
"structure_string": "Ba20 Ga8 Se32\n1.0\n6.346250 -11.927871 0.000000\n6.346250 11.927871 0.000000\n0.000000 0.000000 12.429412\nBa Ga Se\n20 8 32\ndirect\n0.096971 0.896801 0.343409 Ba\n0.103199 0.903029 0.656591 Ba\n0.603199 0.403029 0.843409 Ba\n0.596971 0.396801 0.156591 Ba\n0.903029 0.103199 0.656591 Ba\n0.896801 0.096971 0.343409 Ba\n0.396801 0.596971 0.156591 Ba\n0.403029 0.603199 0.843409 Ba\n0.938540 0.744855 0.004848 Ba\n0.255145 0.061460 0.995152 Ba\n0.755145 0.561460 0.504848 Ba\n0.438540 0.244855 0.495152 Ba\n0.061460 0.255145 0.995152 Ba\n0.744855 0.938540 0.004848 Ba\n0.244855 0.438540 0.495152 Ba\n0.561460 0.755145 0.504848 Ba\n0.995247 0.495247 0.250000 Ba\n0.504753 0.004753 0.750000 Ba\n0.004753 0.504753 0.750000 Ba\n0.495247 0.995247 0.250000 Ba\n0.686273 0.686273 0.230102 Ga\n0.313727 0.313727 0.769898 Ga\n0.813727 0.813727 0.730102 Ga\n0.186273 0.186273 0.269898 Ga\n0.250143 0.749857 0.000000 Ga\n0.750143 0.249857 0.500000 Ga\n0.749857 0.250143 0.000000 Ga\n0.249857 0.750143 0.500000 Ga\n0.523922 0.523922 0.348143 Se\n0.476078 0.476078 0.651857 Se\n0.976078 0.976078 0.848143 Se\n0.023922 0.023922 0.151857 Se\n0.185813 0.812834 0.151495 Se\n0.187166 0.814187 0.848505 Se\n0.687166 0.314187 0.651495 Se\n0.685813 0.312834 0.348505 Se\n0.814187 0.187166 0.848505 Se\n0.812834 0.185813 0.151495 Se\n0.312834 0.685813 0.348505 Se\n0.314187 0.687166 0.651495 Se\n0.838040 0.463794 0.001763 Se\n0.536206 0.161960 0.998237 Se\n0.036206 0.661960 0.501763 Se\n0.338040 0.963794 0.498237 Se\n0.161960 0.536206 0.998237 Se\n0.463794 0.838040 0.001763 Se\n0.963794 0.338040 0.498237 Se\n0.661960 0.036206 0.501763 Se\n0.847836 0.662321 0.257545 Se\n0.337679 0.152164 0.742455 Se\n0.837679 0.652164 0.757545 Se\n0.347836 0.162321 0.242455 Se\n0.152164 0.337679 0.742455 Se\n0.662321 0.847836 0.257545 Se\n0.162321 0.347836 0.242455 Se\n0.652164 0.837679 0.757545 Se\n0.646097 0.646097 0.032180 Se\n0.353903 0.353903 0.967820 Se\n0.853903 0.853903 0.532180 Se\n0.146097 0.146097 0.467820 Se\n",
"nsites": 60,
"nelements": 3,
"elements": [
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"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 5.145584641561135,
"density_atomic": 0.03188530391609177,
"volume": 1881.7446481894565,
"volume_molar": 18.886885242955977,
"formula_full": "Ba20 Ga8 Se32",
"formula_reduced": "Ba5(GaSe4)2",
"formula_anonymous": "A2B5C8",
"energy": -284.4448928,
"energy_per_atom": -4.740748213333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.3408928,
"band_gap": 1.8701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.206000Z",
"spacegroup": 64
},
{
"id": "mp-755723",
"created_at": "2022-09-04T14:39:38.663358Z",
"structure_string": "Er4 Pb4 O14\n1.0\n0.000000 5.363160 5.363160\n5.363160 0.000000 5.363160\n5.363160 5.363160 0.000000\nEr Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.125000 Pb\n0.125000 0.625000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.023660 0.476340 0.476340 O\n0.773660 0.773660 0.226340 O\n0.773660 0.226340 0.226340 O\n0.750000 0.750000 0.750000 O\n0.023660 0.476340 0.023660 O\n0.476340 0.023660 0.476340 O\n0.023660 0.023660 0.476340 O\n0.500000 0.500000 0.500000 O\n0.226340 0.226340 0.773660 O\n0.226340 0.773660 0.226340 O\n0.773660 0.226340 0.773660 O\n0.476340 0.023660 0.023660 O\n0.476340 0.476340 0.023660 O\n0.226340 0.773660 0.773660 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Er-O-Pb",
"density": 9.267156691684717,
"density_atomic": 0.07130671417712915,
"volume": 308.52634641600497,
"volume_molar": 8.445404937662289,
"formula_full": "Er4 Pb4 O14",
"formula_reduced": "Er2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -158.43962175,
"energy_per_atom": -7.201800988636363,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -148.82162175,
"band_gap": 0.9168999999999996,
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"is_magnetic": false,
"total_magnetization": 0.000813,
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"updated_at": "2021-11-28T01:34:41.986000Z",
"spacegroup": 227
}
]
}