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{
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{
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},
{
"id": "mp-1518845",
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"structure_string": "K1 Sr1 Zr1 Bi1 O6\n1.0\n0.000000 -4.213853 -4.213853\n4.213853 0.000000 -4.213853\n4.213853 -4.213853 0.000000\nK Sr Zr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Bi\n0.748800 0.251200 0.251200 O\n0.251200 0.748800 0.748800 O\n0.748800 0.251200 0.748800 O\n0.251200 0.748800 0.251200 O\n0.748800 0.748800 0.251200 O\n0.251200 0.251200 0.748800 O\n",
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{
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{
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"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
"nsites": 82,
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"elements": [
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"H",
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],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.5373654235390615,
"density_atomic": 0.10003483318880996,
"volume": 819.7144673118987,
"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
"formula_anonymous": "ABCD4E16F18",
"energy": -426.4311310000001,
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"formation_energy": null,
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"energy_uncorrected": -403.219131,
"band_gap": 3.2778,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
},
{
"id": "mp-768728",
"created_at": "2022-09-04T14:48:09.847684Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n1.478623 0.853681 4.870088\n7.405391 4.275507 -4.875100\n-2.954749 5.117776 -0.000001\nLi Cr Ga O\n8 6 2 16\ndirect\n0.499935 0.500046 0.999983 Li\n0.999935 0.000048 0.499984 Li\n0.000064 0.999955 0.999982 Li\n0.500062 0.499955 0.499983 Li\n0.249998 0.250001 0.250257 Li\n0.750000 0.750001 0.750262 Li\n0.250000 0.250000 0.750101 Li\n0.749998 0.750002 0.250085 Li\n0.250049 0.749955 0.500946 Cr\n0.999228 0.499160 0.248591 Cr\n0.500757 0.000827 0.248587 Cr\n0.750006 0.250005 0.001003 Cr\n0.499230 0.999188 0.748584 Cr\n0.000759 0.500827 0.748586 Cr\n0.749999 0.250000 0.500808 Ga\n0.249998 0.750007 0.000807 Ga\n0.395630 0.121742 0.499807 O\n0.895620 0.621732 0.999811 O\n0.104373 0.378265 0.499807 O\n0.604372 0.878268 0.999812 O\n0.394552 0.121260 0.998698 O\n0.894547 0.621249 0.498701 O\n0.105452 0.378747 0.998704 O\n0.605442 0.878749 0.498695 O\n0.853615 0.129035 0.750213 O\n0.353601 0.629030 0.250217 O\n0.856349 0.129386 0.251637 O\n0.356342 0.629378 0.751640 O\n0.643649 0.370622 0.251639 O\n0.143656 0.870621 0.751637 O\n0.646386 0.370971 0.750214 O\n0.146394 0.870970 0.250218 O\n",
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],
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"density": 4.290418205057303,
"density_atomic": 0.10837011977198976,
"volume": 295.28434652769465,
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"formula_full": "Li8 Cr6 Ga2 O16",
"formula_reduced": "Li4Cr3GaO8",
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"updated_at": "2021-11-28T01:38:33.937000Z",
"spacegroup": 12
},
{
"id": "mp-1523149",
"created_at": "2022-09-04T14:48:19.139353Z",
"structure_string": "K1 Ba1 Pr1 W1 O6\n1.0\n-0.000000 -4.330681 -4.330681\n4.330681 0.000000 -4.330681\n4.330681 -4.330681 -0.000000\nK Ba Pr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.726521 0.273479 0.273479 O\n0.273479 0.726521 0.726521 O\n0.726521 0.273479 0.726521 O\n0.273479 0.726521 0.273479 O\n0.726521 0.726521 0.273479 O\n0.273479 0.273479 0.726521 O\n",
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],
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"formula_full": "K1 Ba1 Pr1 W1 O6",
"formula_reduced": "KBaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.23303396,
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}
]
}