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{
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{
"id": "mp-1012551",
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"structure_string": "Ba4 Br4 Cl4\n1.0\n4.892838 0.000000 0.000000\n0.000000 8.322611 0.000000\n0.000000 0.000000 9.637778\nBa Br Cl\n4 4 4\ndirect\n0.250000 0.264466 0.120358 Ba\n0.750000 0.735534 0.879642 Ba\n0.250000 0.764466 0.379642 Ba\n0.750000 0.235534 0.620358 Ba\n0.250000 0.029287 0.831354 Br\n0.750000 0.970713 0.168646 Br\n0.250000 0.529287 0.668646 Br\n0.750000 0.470713 0.331354 Br\n0.250000 0.142565 0.431421 Cl\n0.750000 0.857435 0.568579 Cl\n0.250000 0.642565 0.068579 Cl\n0.750000 0.357435 0.931421 Cl\n",
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{
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"structure_string": "Ba4 Br4 Cl4\n1.0\n5.062409 0.000000 0.000000\n0.000000 8.148126 0.000000\n0.000000 0.000000 10.286327\nBa Br Cl\n4 4 4\ndirect\n0.250000 0.228260 0.906743 Ba\n0.750000 0.771740 0.093257 Ba\n0.250000 0.728260 0.593257 Ba\n0.750000 0.271740 0.406743 Ba\n0.750000 0.361521 0.091993 Br\n0.250000 0.638479 0.908007 Br\n0.750000 0.861521 0.408007 Br\n0.250000 0.138479 0.591993 Br\n0.250000 0.996914 0.147543 Cl\n0.750000 0.003086 0.852457 Cl\n0.250000 0.496914 0.352457 Cl\n0.750000 0.503086 0.647543 Cl\n",
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{
"id": "mp-1100395",
"created_at": "2022-09-04T14:39:47.463924Z",
"structure_string": "Ba1 Br1 Cl1\n1.0\n0.000000 3.810037 3.810037\n3.810037 0.000000 3.810037\n3.810037 3.810037 0.000000\nBa Br Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Cl\n",
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"updated_at": "2021-11-28T01:34:23.943000Z",
"spacegroup": 216
},
{
"id": "mp-1183339",
"created_at": "2022-09-04T14:44:10.789874Z",
"structure_string": "Ba2 Br6\n1.0\n3.461290 -5.995130 0.000000\n3.461290 5.995130 0.000000\n0.000000 0.000000 6.256339\nBa Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.171841 0.343681 0.250000 Br\n0.656319 0.828159 0.250000 Br\n0.171841 0.828159 0.250000 Br\n0.828159 0.656319 0.750000 Br\n0.343681 0.171841 0.750000 Br\n0.828159 0.171841 0.750000 Br\n",
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"formula_full": "Ba2 Br6",
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"updated_at": "2021-11-28T01:36:27.049000Z",
"spacegroup": 194
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{
"id": "mp-726134",
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"structure_string": "Ba2 Br4 O14\n1.0\n4.110348 6.352812 0.000000\n-4.110348 6.352812 0.000000\n0.000000 5.755141 6.887625\nBa Br O\n2 4 14\ndirect\n0.348813 0.651187 0.250000 Ba\n0.651187 0.348813 0.750000 Ba\n0.785660 0.831342 0.194991 Br\n0.831342 0.785660 0.694990 Br\n0.214340 0.168658 0.805009 Br\n0.168658 0.214340 0.305009 Br\n0.714787 0.901459 0.018532 O\n0.901459 0.714787 0.518532 O\n0.285213 0.098541 0.981468 O\n0.098541 0.285213 0.481468 O\n0.050028 0.744587 0.108601 O\n0.744587 0.050028 0.608601 O\n0.949972 0.255413 0.891399 O\n0.255413 0.949972 0.391399 O\n0.675361 0.609438 0.367311 O\n0.609438 0.675361 0.867311 O\n0.324639 0.390562 0.632689 O\n0.390562 0.324639 0.132689 O\n0.703404 0.296596 0.250000 O\n0.296596 0.703404 0.750000 O\n",
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"volume": 359.70302112490907,
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"formula_full": "Ba2 Br4 O14",
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"updated_at": "2021-11-28T01:36:30.900000Z",
"spacegroup": 15
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{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
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"formula_full": "Ba2 Br4 O22",
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"spacegroup": 176
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{
"id": "mp-1188828",
"created_at": "2022-09-04T14:44:11.421088Z",
"structure_string": "Ba4 Br8 O4\n1.0\n4.777695 0.000000 0.000000\n0.000000 9.031214 0.000000\n0.000000 0.000000 10.887149\nBa Br O\n4 8 4\ndirect\n0.250000 0.231415 0.891130 Ba\n0.250000 0.731415 0.608870 Ba\n0.750000 0.768585 0.108870 Ba\n0.750000 0.268585 0.391130 Ba\n0.750000 0.132327 0.098971 Br\n0.750000 0.632327 0.401029 Br\n0.250000 0.867673 0.901029 Br\n0.250000 0.367673 0.598971 Br\n0.750000 0.051096 0.679292 Br\n0.750000 0.551096 0.820708 Br\n0.250000 0.948904 0.320708 Br\n0.250000 0.448904 0.179292 Br\n0.750000 0.351536 0.847454 O\n0.750000 0.851536 0.652546 O\n0.250000 0.648464 0.152546 O\n0.250000 0.148464 0.347454 O\n",
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{
"id": "mp-726676",
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"structure_string": "Ba4 Br8 O4\n1.0\n5.246570 0.000000 0.000000\n0.000000 8.961178 0.000000\n0.000000 0.000000 11.321145\nBa Br O\n4 8 4\ndirect\n0.250000 0.383696 0.692432 Ba\n0.250000 0.116304 0.192432 Ba\n0.750000 0.616304 0.307568 Ba\n0.750000 0.883696 0.807568 Ba\n0.250000 0.395990 0.388877 Br\n0.250000 0.104010 0.888877 Br\n0.750000 0.604010 0.611123 Br\n0.750000 0.895990 0.111123 Br\n0.250000 0.836502 0.394779 Br\n0.250000 0.663498 0.894779 Br\n0.750000 0.163498 0.605221 Br\n0.750000 0.336502 0.105221 Br\n0.250000 0.876069 0.743559 O\n0.250000 0.623931 0.243559 O\n0.750000 0.123931 0.256441 O\n0.750000 0.376069 0.756441 O\n",
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{
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{
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{
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{
"id": "mp-1199844",
"created_at": "2022-09-04T14:44:05.669206Z",
"structure_string": "Ba3 B3 P3 F30\n1.0\n5.272760 -9.132689 0.000000\n5.272760 9.132689 0.000000\n0.000000 0.000000 6.307077\nBa B P F\n3 3 3 30\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.752286 0.000000 0.000000 B\n0.000000 0.752286 0.000000 B\n0.247714 0.247714 0.000000 B\n0.438986 0.000000 0.500000 P\n0.000000 0.438986 0.500000 P\n0.561014 0.561014 0.500000 P\n0.591548 0.000000 0.500000 F\n0.000000 0.591548 0.500000 F\n0.408452 0.408452 0.500000 F\n0.284223 0.000000 0.500000 F\n0.000000 0.284223 0.500000 F\n0.715777 0.715777 0.500000 F\n0.501366 0.127587 0.684591 F\n0.872413 0.373779 0.684591 F\n0.626221 0.498634 0.684591 F\n0.501366 0.127587 0.315409 F\n0.872413 0.373779 0.315409 F\n0.626221 0.498634 0.315409 F\n0.373779 0.872413 0.684591 F\n0.498634 0.626221 0.684591 F\n0.127587 0.501366 0.684591 F\n0.373779 0.872413 0.315409 F\n0.498634 0.626221 0.315409 F\n0.127587 0.501366 0.315409 F\n0.829005 0.000000 0.816911 F\n0.000000 0.829005 0.816911 F\n0.170995 0.170995 0.816911 F\n0.829005 0.000000 0.183089 F\n0.000000 0.829005 0.183089 F\n0.170995 0.170995 0.183089 F\n0.389091 0.262730 0.000000 F\n0.737270 0.126360 0.000000 F\n0.873640 0.610909 0.000000 F\n0.126360 0.737270 0.000000 F\n0.610909 0.873640 0.000000 F\n0.262730 0.389091 0.000000 F\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ba",
"B",
"P",
"F"
],
"chemical_system": "B-Ba-F-P",
"density": 3.0270155153525815,
"density_atomic": 0.06420514122464861,
"volume": 607.4279918416836,
"volume_molar": 9.379530431883975,
"formula_full": "Ba3 B3 P3 F30",
"formula_reduced": "BaBPF10",
"formula_anonymous": "ABCD10",
"energy": -231.42010116,
"energy_per_atom": -5.933848747692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.56010116,
"band_gap": 7.2843,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.581000Z",
"spacegroup": 189
}
]
}