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{
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"results": [
{
"id": "mp-1236274",
"created_at": "2022-09-04T14:43:15.251547Z",
"structure_string": "Li1 La4 Ga2 Fe2 O12\n1.0\n-5.701844 -0.158451 -0.034701\n-0.035634 0.026878 -5.627897\n-0.218880 -8.197177 0.036172\nLi La Ga Fe O\n1 4 2 2 12\ndirect\n0.713505 0.537459 0.419783 Li\n0.471318 0.481824 0.743323 La\n0.965932 0.007349 0.739949 La\n0.430267 0.481614 0.189086 La\n0.954588 0.010640 0.235348 La\n0.970456 0.505809 0.993630 Ga\n0.514592 0.994793 0.499255 Ga\n0.066771 0.500274 0.514867 Fe\n0.483621 0.989838 0.989400 Fe\n0.518103 0.908056 0.752897 O\n0.033874 0.581781 0.763266 O\n0.519321 0.079236 0.255368 O\n0.978368 0.434321 0.244531 O\n0.729871 0.273343 0.557728 O\n0.239331 0.256426 0.969859 O\n0.219256 0.768404 0.043834 O\n0.853763 0.817282 0.480036 O\n0.394697 0.669603 0.457026 O\n0.724779 0.745138 0.043140 O\n0.729597 0.257818 0.955729 O\n0.237991 0.187086 0.551944 O\n",
"nsites": 21,
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"volume": 262.83114239739655,
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"formula_full": "Li1 La4 Ga2 Fe2 O12",
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"spacegroup": 1
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{
"id": "mp-24015",
"created_at": "2022-09-04T14:43:15.305472Z",
"structure_string": "Cd8 H12 Cl4 O12\n1.0\n6.925184 0.000000 0.000000\n0.000000 7.599710 0.000000\n0.000000 0.000000 10.042018\nCd H Cl O\n8 12 4 12\ndirect\n0.309149 0.750000 0.762410 Cd\n0.809149 0.750000 0.737590 Cd\n0.690851 0.250000 0.237590 Cd\n0.190851 0.250000 0.262410 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.926568 0.953905 0.279591 H\n0.426568 0.546095 0.220409 H\n0.073432 0.453905 0.720409 H\n0.573432 0.046095 0.779591 H\n0.073432 0.046095 0.720409 H\n0.573432 0.453905 0.779591 H\n0.926568 0.546095 0.279591 H\n0.426568 0.953905 0.220409 H\n0.192305 0.750000 0.486903 H\n0.692305 0.750000 0.013097 H\n0.807695 0.250000 0.513097 H\n0.307695 0.250000 0.986903 H\n0.189868 0.250000 0.538606 Cl\n0.689868 0.250000 0.961394 Cl\n0.810132 0.750000 0.461394 Cl\n0.310132 0.750000 0.038606 Cl\n0.178901 0.250000 0.026506 O\n0.678901 0.250000 0.473494 O\n0.821099 0.750000 0.973494 O\n0.321099 0.750000 0.526506 O\n0.443291 0.053948 0.280487 O\n0.943291 0.446052 0.219513 O\n0.556709 0.553948 0.719513 O\n0.056709 0.946052 0.780487 O\n0.556709 0.946052 0.719513 O\n0.056709 0.553948 0.780487 O\n0.443291 0.446052 0.280487 O\n0.943291 0.053948 0.219513 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-H-O",
"density": 3.9123231495845254,
"density_atomic": 0.06811663228318704,
"volume": 528.5052826794806,
"volume_molar": 8.840925568609507,
"formula_full": "Cd8 H12 Cl4 O12",
"formula_reduced": "Cd2H3ClO3",
"formula_anonymous": "AB2C3D3",
"energy": -164.60863152,
"energy_per_atom": -4.572461986666666,
"energy_above_hull": null,
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"energy_uncorrected": -153.90863152,
"band_gap": 2.17,
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"updated_at": "2021-11-28T01:36:20.709000Z",
"spacegroup": 62
},
{
"id": "mp-861590",
"created_at": "2022-09-04T14:43:15.324484Z",
"structure_string": "Li8 V4 F24\n1.0\n5.021335 0.000000 0.000000\n0.000000 5.129666 0.000000\n0.000000 1.678751 14.996077\nLi V F\n8 4 24\ndirect\n0.488860 0.744336 0.751175 Li\n0.978675 0.678523 0.912397 Li\n0.011140 0.744336 0.251175 Li\n0.521325 0.678523 0.412397 Li\n0.478675 0.321477 0.587603 Li\n0.988860 0.255664 0.748825 Li\n0.021325 0.321477 0.087603 Li\n0.511140 0.255664 0.248825 Li\n0.938684 0.826517 0.599795 V\n0.561316 0.826517 0.099795 V\n0.438684 0.173483 0.900205 V\n0.061316 0.173483 0.400205 V\n0.176541 0.980775 0.839830 F\n0.661562 0.926739 0.847325 F\n0.322552 0.869621 0.988371 F\n0.323459 0.980775 0.339830 F\n0.838438 0.926739 0.347325 F\n0.177448 0.869621 0.488371 F\n0.705053 0.639857 0.532124 F\n0.219688 0.599373 0.627708 F\n0.789602 0.567279 0.695372 F\n0.289602 0.432721 0.804628 F\n0.719688 0.400627 0.872292 F\n0.205053 0.360143 0.967876 F\n0.794947 0.639857 0.032124 F\n0.280312 0.599373 0.127708 F\n0.710398 0.567279 0.195372 F\n0.210398 0.432721 0.304628 F\n0.780312 0.400627 0.372292 F\n0.294947 0.360143 0.467876 F\n0.822552 0.130379 0.511629 F\n0.161562 0.073261 0.652675 F\n0.676541 0.019225 0.660170 F\n0.677448 0.130379 0.011629 F\n0.338438 0.073261 0.152675 F\n0.823459 0.019225 0.160170 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.074853750315242,
"density_atomic": 0.09320013772445902,
"volume": 386.2655236243532,
"volume_molar": 6.46151487222489,
"formula_full": "Li8 V4 F24",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -207.94570925,
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"updated_at": "2021-11-28T01:36:21.540000Z",
"spacegroup": 14
},
{
"id": "mp-1329603",
"created_at": "2022-09-04T14:43:15.337929Z",
"structure_string": "Co25 Ru5 O40\n1.0\n-5.973115 0.000000 0.000000\n2.966457 5.257618 0.000000\n-0.018222 -3.199772 -24.455267\nCo Ru O\n25 5 40\ndirect\n0.512640 0.979020 0.073670 Co\n0.000000 0.000000 0.000000 Co\n0.197916 0.301928 0.098938 Co\n0.112980 0.357926 0.872959 Co\n0.500000 0.500000 0.000000 Co\n0.802084 0.698072 0.901062 Co\n0.714538 0.754451 0.673583 Co\n0.100565 0.904765 0.800295 Co\n0.487360 0.020980 0.926330 Co\n0.402044 0.103571 0.700289 Co\n0.312125 0.150643 0.473123 Co\n0.602304 0.903595 0.800604 Co\n0.701211 0.301650 0.600440 Co\n0.088713 0.452905 0.727223 Co\n0.200846 0.302221 0.600255 Co\n0.911287 0.547095 0.272777 Co\n0.000000 0.500000 0.500000 Co\n0.298789 0.698350 0.399560 Co\n0.397696 0.096405 0.199396 Co\n0.799154 0.697779 0.399745 Co\n0.687875 0.849357 0.526877 Co\n0.597956 0.896429 0.299711 Co\n0.899435 0.095235 0.199705 Co\n0.285462 0.245549 0.326417 Co\n0.887020 0.642074 0.127041 Co\n0.000000 0.500000 0.000000 Ru\n0.201573 0.802681 0.600149 Ru\n0.599112 0.403216 0.800004 Ru\n0.400888 0.596784 0.199996 Ru\n0.798427 0.197319 0.399851 Ru\n0.861178 0.170691 0.046946 O\n0.141934 0.357805 0.953602 O\n0.333783 0.170564 0.046323 O\n0.327061 0.633604 0.046975 O\n0.672939 0.366396 0.953025 O\n0.464227 0.544537 0.847403 O\n0.666217 0.829436 0.953677 O\n0.858066 0.642195 0.046398 O\n0.741416 0.732813 0.754349 O\n0.927683 0.550408 0.846511 O\n0.931030 0.017279 0.846244 O\n0.138822 0.829309 0.953054 O\n0.272450 0.794353 0.753702 O\n0.066376 0.945476 0.647787 O\n0.458785 0.071595 0.845553 O\n0.271107 0.258057 0.754271 O\n0.342124 0.131265 0.553999 O\n0.528463 0.945494 0.646798 O\n0.736143 0.262365 0.752851 O\n0.530484 0.413578 0.647432 O\n0.871225 0.190750 0.552974 O\n0.663452 0.341055 0.446988 O\n0.874871 0.658833 0.553774 O\n0.060589 0.473884 0.646449 O\n0.939411 0.526116 0.353551 O\n0.125129 0.341167 0.446226 O\n0.336548 0.658945 0.553012 O\n0.128775 0.809250 0.447026 O\n0.263857 0.737635 0.247149 O\n0.469516 0.586422 0.352568 O\n0.657876 0.868735 0.446001 O\n0.471537 0.054506 0.353202 O\n0.541215 0.928405 0.154447 O\n0.728893 0.741943 0.245729 O\n0.727550 0.205647 0.246298 O\n0.933624 0.054524 0.352213 O\n0.068970 0.982721 0.153756 O\n0.072317 0.449592 0.153489 O\n0.258584 0.267187 0.245651 O\n0.535773 0.455463 0.152597 O\n",
"nsites": 70,
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"elements": [
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],
"chemical_system": "Co-O-Ru",
"density": 5.6619393653767425,
"density_atomic": 0.09114560381580074,
"volume": 768.0019339327148,
"volume_molar": 6.607165357278614,
"formula_full": "Co25 Ru5 O40",
"formula_reduced": "Co5RuO8",
"formula_anonymous": "AB5C8",
"energy": -501.2112207,
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"spacegroup": 2
},
{
"id": "mp-1070613",
"created_at": "2022-09-04T14:43:19.011202Z",
"structure_string": "Sr1 Sb2 Ru2\n1.0\n-2.246906 2.246906 5.720507\n2.246906 -2.246906 5.720507\n2.246906 2.246906 -5.720507\nSr Sb Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.636438 0.636438 0.000000 Sb\n0.363562 0.363562 0.000000 Sb\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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],
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"density": 7.6654926784319075,
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"volume": 115.52189932005739,
"volume_molar": 13.913782771358678,
"formula_full": "Sr1 Sb2 Ru2",
"formula_reduced": "Sr(SbRu)2",
"formula_anonymous": "AB2C2",
"energy": -31.048030080000004,
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{
"id": "mp-779878",
"created_at": "2022-09-04T14:43:15.252203Z",
"structure_string": "Na8 Bi4 P2 C8 O32\n1.0\n0.000000 7.312674 7.741816\n7.147927 0.000000 7.741816\n7.147927 7.312674 0.000000\nNa Bi P C O\n8 4 2 8 32\ndirect\n0.951608 0.548392 0.951608 Na\n0.952718 0.547282 0.547282 Na\n0.702718 0.297282 0.297282 Na\n0.701608 0.298392 0.701608 Na\n0.548392 0.951608 0.548392 Na\n0.547282 0.952718 0.952718 Na\n0.297282 0.702718 0.702718 Na\n0.298392 0.701608 0.298392 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.892866 0.286618 0.913282 C\n0.963382 0.357134 0.342765 C\n0.913282 0.907235 0.892866 C\n0.907235 0.913282 0.286618 C\n0.342765 0.336718 0.963382 C\n0.336718 0.342765 0.357134 C\n0.286618 0.892866 0.907235 C\n0.357134 0.963382 0.336718 C\n0.005517 0.294557 0.923054 O\n0.554589 0.556781 0.318239 O\n0.772733 0.274051 0.035476 O\n0.975949 0.477267 0.332260 O\n0.035476 0.917740 0.772733 O\n0.958083 0.348073 0.222269 O\n0.318239 0.570391 0.554589 O\n0.556781 0.554589 0.570391 O\n0.471575 0.222269 0.348073 O\n0.917740 0.035476 0.274051 O\n0.955443 0.244483 0.473128 O\n0.570391 0.318239 0.556781 O\n0.923054 0.776872 0.005517 O\n0.776872 0.923054 0.294557 O\n0.901927 0.291917 0.778425 O\n0.222269 0.471575 0.958083 O\n0.027731 0.778425 0.291917 O\n0.348073 0.958083 0.471575 O\n0.473128 0.326946 0.955443 O\n0.326946 0.473128 0.244483 O\n0.679609 0.931761 0.693219 O\n0.294557 0.005517 0.776872 O\n0.332260 0.214524 0.975949 O\n0.778425 0.027731 0.901927 O\n0.693219 0.695411 0.679609 O\n0.931761 0.679609 0.695411 O\n0.291917 0.901927 0.027731 O\n0.214524 0.332260 0.477267 O\n0.274051 0.772733 0.917740 O\n0.477267 0.975949 0.214524 O\n0.695411 0.693219 0.931761 O\n0.244483 0.955443 0.326946 O\n",
"nsites": 54,
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],
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"density_atomic": 0.06672131504993119,
"volume": 809.3365659772873,
"volume_molar": 9.025812449130095,
"formula_full": "Na8 Bi4 P2 C8 O32",
"formula_reduced": "Na4Bi2P(CO4)4",
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"energy": -375.14411166,
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"updated_at": "2021-11-28T01:36:08.915000Z",
"spacegroup": 70
},
{
"id": "mp-557580",
"created_at": "2022-09-04T14:43:15.254840Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n0.000000 9.449443 11.956859\n3.273833 0.000000 11.956859\n3.273833 9.449443 0.000000\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.015169 0.984831 0.984831 Cd\n0.181994 0.435631 0.522378 Hg\n0.564369 0.818006 0.140004 Hg\n0.477622 0.140004 0.818006 Hg\n0.859996 0.522378 0.435631 Hg\n0.674584 0.474405 0.072334 C\n0.525595 0.325416 0.221323 C\n0.778677 0.072334 0.474405 C\n0.241502 0.533853 0.758498 C\n0.466147 0.758498 0.533853 C\n0.927666 0.221323 0.325416 C\n0.461516 0.725423 0.166020 S\n0.274577 0.538484 0.352959 S\n0.833980 0.352959 0.538484 S\n0.304362 0.350545 0.695638 S\n0.649455 0.695638 0.350545 S\n0.647041 0.166020 0.725423 S\n0.392167 0.012680 0.915021 Br\n0.084979 0.319868 0.607833 Br\n0.987320 0.607833 0.319868 Br\n0.680132 0.915021 0.012680 Br\n0.197728 0.663802 0.802272 N\n0.822605 0.295271 0.005865 N\n0.994135 0.123742 0.177395 N\n0.876258 0.005865 0.295271 N\n0.336198 0.802272 0.663802 N\n0.704729 0.177395 0.123742 N\n",
"nsites": 27,
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"elements": [
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"C",
"S",
"Br",
"N"
],
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"density": 3.552938074303383,
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"volume": 739.7923486211768,
"volume_molar": 16.500495024324884,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
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"energy": -143.98511835,
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"spacegroup": 42
},
{
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}