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{
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{
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"structure_string": "Ba4 Mn4 O12\n1.0\n-0.000004 0.000002 4.934126\n5.801009 0.000004 -0.000005\n0.000006 10.046398 0.000004\nBa Mn O\n4 4 12\ndirect\n0.249998 0.499999 0.166667 Ba\n0.250002 0.999998 0.666668 Ba\n0.749998 0.000000 0.333332 Ba\n0.750003 0.499999 0.833333 Ba\n0.500000 0.500004 0.500001 Mn\n0.999995 0.000000 0.999998 Mn\n0.500004 0.999999 0.999999 Mn\n0.999997 0.500002 0.500001 Mn\n0.750005 0.500000 0.351476 O\n0.749996 0.000000 0.851475 O\n0.249997 0.722762 0.425734 O\n0.250005 0.222763 0.925733 O\n0.249995 0.277238 0.425734 O\n0.250004 0.777238 0.925733 O\n0.749997 0.222759 0.074266 O\n0.750005 0.722762 0.574267 O\n0.250005 0.000000 0.148525 O\n0.249996 0.499999 0.648526 O\n0.749996 0.777239 0.074266 O\n0.750003 0.277239 0.574267 O\n",
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"spacegroup": 194
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{
"id": "mp-29526",
"created_at": "2022-09-04T14:42:01.620749Z",
"structure_string": "Br4 N4 O12\n1.0\n4.315049 0.000000 0.000000\n0.000000 7.288948 0.000000\n0.000000 0.000000 11.580252\nBr N O\n4 4 12\ndirect\n0.248865 0.984752 0.781269 Br\n0.748865 0.515248 0.218731 Br\n0.751135 0.484752 0.718731 Br\n0.251135 0.015248 0.281269 Br\n0.185921 0.988250 0.535912 N\n0.685921 0.511750 0.464088 N\n0.814079 0.488250 0.964088 N\n0.314079 0.011750 0.035912 N\n0.105850 0.900574 0.040018 O\n0.605850 0.599426 0.959982 O\n0.894150 0.400574 0.459982 O\n0.394150 0.099426 0.540018 O\n0.438594 0.091564 0.128947 O\n0.938594 0.408436 0.871053 O\n0.561406 0.591564 0.371053 O\n0.061406 0.908436 0.628947 O\n0.448235 0.071389 0.943657 O\n0.948235 0.428611 0.056343 O\n0.551765 0.571389 0.556343 O\n0.051765 0.928611 0.443657 O\n",
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"formula_full": "Br4 N4 O12",
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{
"id": "mp-1371141",
"created_at": "2022-09-04T14:42:01.606637Z",
"structure_string": "Li6 Mn6 F18\n1.0\n2.968799 -5.142110 0.000000\n2.968799 5.142110 0.000000\n0.000000 0.000000 11.676970\nLi Mn F\n6 6 18\ndirect\n0.000411 0.325705 0.253286 Li\n0.325294 0.999589 0.253286 Li\n0.328687 0.330372 0.755080 Li\n0.001684 0.671313 0.755080 Li\n0.674295 0.674706 0.253286 Li\n0.669628 0.998316 0.755080 Li\n0.666667 0.333333 0.972125 Mn\n0.666667 0.333333 0.470837 Mn\n0.000000 0.000000 0.505943 Mn\n0.333333 0.666667 0.036900 Mn\n0.333333 0.666667 0.537811 Mn\n0.000000 0.000000 0.000200 Mn\n0.690128 0.047221 0.582272 F\n0.644492 0.959237 0.926951 F\n0.957690 0.310144 0.080476 F\n0.043363 0.356177 0.428054 F\n0.352454 0.042310 0.080476 F\n0.312813 0.956637 0.428054 F\n0.666667 0.333333 0.287918 F\n0.666667 0.333333 0.788798 F\n0.000000 0.000000 0.757666 F\n0.000000 0.000000 0.255204 F\n0.952779 0.642907 0.582272 F\n0.357093 0.309872 0.582272 F\n0.040763 0.685255 0.926951 F\n0.314745 0.355508 0.926951 F\n0.689856 0.647546 0.080476 F\n0.643823 0.687187 0.428054 F\n0.333333 0.666667 0.219785 F\n0.333333 0.666667 0.720849 F\n",
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"formula_full": "Li6 Mn6 F18",
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{
"id": "mp-998361",
"created_at": "2022-09-04T14:42:28.849091Z",
"structure_string": "Ba1 Hf1 S3\n1.0\n2.893154 -5.011090 0.000000\n2.893154 5.011090 0.000000\n0.000000 0.000000 4.091538\nBa Hf S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n",
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{
"id": "mp-1185552",
"created_at": "2022-09-04T14:42:07.910074Z",
"structure_string": "Cs1 Ta1 O3\n1.0\n4.144158 0.000000 0.000000\n0.000000 4.144158 0.000000\n0.000000 0.000000 4.144158\nCs Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li4 V4 F12\n1.0\n6.175803 0.000000 0.000000\n0.000000 6.175803 0.000000\n0.000000 0.000000 6.175803\nLi V F\n4 4 12\ndirect\n0.086102 0.086102 0.086102 Li\n0.413898 0.913898 0.586102 Li\n0.586102 0.413898 0.913898 Li\n0.913898 0.586102 0.413898 Li\n0.150673 0.650673 0.849327 V\n0.349327 0.349327 0.349327 V\n0.650673 0.849327 0.150673 V\n0.849327 0.150673 0.650673 V\n0.015390 0.256568 0.370606 F\n0.129394 0.984610 0.756568 F\n0.256568 0.370606 0.015390 F\n0.243432 0.629394 0.515390 F\n0.370606 0.015390 0.256568 F\n0.484610 0.743432 0.870606 F\n0.515390 0.243432 0.629394 F\n0.629394 0.515390 0.243432 F\n0.756568 0.129394 0.984610 F\n0.743432 0.870606 0.484610 F\n0.870606 0.484610 0.743432 F\n0.984610 0.756568 0.129394 F\n",
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{
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"structure_string": "Ga4 Bi4 O12\n1.0\n5.194576 0.000000 0.000000\n0.000000 5.493981 0.000000\n0.000000 0.000000 10.117003\nGa Bi O\n4 4 12\ndirect\n0.500000 0.750000 0.356500 Ga\n0.500000 0.750000 0.856500 Ga\n0.500000 0.250000 0.143500 Ga\n0.500000 0.250000 0.643500 Ga\n0.000000 0.250000 0.890251 Bi\n0.000000 0.750000 0.109749 Bi\n0.000000 0.250000 0.390251 Bi\n0.000000 0.750000 0.609749 Bi\n0.767557 0.095494 0.053781 O\n0.232443 0.904506 0.946219 O\n0.232443 0.595494 0.446219 O\n0.767557 0.404506 0.553781 O\n0.767557 0.904506 0.446219 O\n0.354339 0.000000 0.250000 O\n0.354339 0.500000 0.750000 O\n0.767557 0.595494 0.946219 O\n0.232443 0.404506 0.053781 O\n0.645661 0.500000 0.250000 O\n0.232443 0.095494 0.553781 O\n0.645661 0.000000 0.750000 O\n",
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{
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"structure_string": "La4 Mn4 O12\n1.0\n10.474801 0.000000 0.000000\n0.000000 5.716901 0.000000\n0.000000 2.832879 5.546021\nLa Mn O\n4 4 12\ndirect\n0.663380 0.003835 0.500982 La\n0.163380 0.996165 0.999018 La\n0.836620 0.003835 0.000982 La\n0.336620 0.996165 0.499018 La\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.373558 0.230420 0.043977 O\n0.126539 0.767862 0.456998 O\n0.001862 0.204677 0.062774 O\n0.626442 0.769580 0.956023 O\n0.873461 0.232138 0.543002 O\n0.501862 0.795323 0.437226 O\n0.126442 0.230420 0.543977 O\n0.373461 0.767862 0.956998 O\n0.998138 0.795323 0.937226 O\n0.498138 0.204677 0.562774 O\n0.873558 0.769580 0.456023 O\n0.626539 0.232138 0.043002 O\n",
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.44695561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7941468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.180000Z",
"spacegroup": 221
}
]
}