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{
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{
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{
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"structure_string": "Ti8 Zn8 Bi8 O40\n1.0\n5.187744 0.000000 0.000000\n0.000000 10.786347 0.000000\n0.000000 0.000000 15.666624\nTi Zn Bi O\n8 8 8 40\ndirect\n0.892359 0.347364 0.390321 Ti\n0.607641 0.847364 0.609679 Ti\n0.107641 0.652636 0.609679 Ti\n0.392359 0.152636 0.390321 Ti\n0.107641 0.152636 0.890321 Ti\n0.892359 0.847364 0.109679 Ti\n0.607641 0.347364 0.890321 Ti\n0.392359 0.652636 0.109679 Ti\n0.464257 0.366798 0.525270 Zn\n0.964257 0.133202 0.525270 Zn\n0.964257 0.633202 0.974730 Zn\n0.035743 0.366798 0.025270 Zn\n0.535743 0.133202 0.025270 Zn\n0.035743 0.866798 0.474730 Zn\n0.535743 0.633202 0.474730 Zn\n0.464257 0.866798 0.974730 Zn\n0.176157 0.860132 0.782992 Bi\n0.823843 0.139868 0.217008 Bi\n0.323843 0.360132 0.217008 Bi\n0.823843 0.639868 0.282992 Bi\n0.676157 0.139868 0.717008 Bi\n0.676157 0.639868 0.782992 Bi\n0.323843 0.860132 0.282992 Bi\n0.176157 0.360132 0.717008 Bi\n0.629806 0.285480 0.304541 O\n0.297116 0.036958 0.944628 O\n0.202884 0.536958 0.055372 O\n0.509793 0.803013 0.858267 O\n0.990207 0.303013 0.141733 O\n0.629806 0.785480 0.195459 O\n0.990207 0.803013 0.358267 O\n0.870194 0.785480 0.695459 O\n0.297116 0.536958 0.555372 O\n0.370194 0.714520 0.695459 O\n0.870194 0.285480 0.804541 O\n0.678091 0.207333 0.457094 O\n0.797116 0.963042 0.555372 O\n0.490207 0.696987 0.358267 O\n0.056672 0.963174 0.188343 O\n0.797116 0.463042 0.944628 O\n0.370194 0.214520 0.804541 O\n0.009793 0.196987 0.641733 O\n0.178091 0.792667 0.042906 O\n0.202884 0.036958 0.444628 O\n0.321909 0.792667 0.542906 O\n0.943328 0.036826 0.811657 O\n0.490207 0.196987 0.141733 O\n0.556672 0.036826 0.311657 O\n0.321909 0.292667 0.957094 O\n0.178091 0.292667 0.457094 O\n0.702884 0.463042 0.444628 O\n0.702884 0.963042 0.055372 O\n0.556672 0.536826 0.188343 O\n0.821909 0.707333 0.542906 O\n0.821909 0.207333 0.957094 O\n0.678091 0.707333 0.042906 O\n0.943328 0.536826 0.688343 O\n0.009793 0.696987 0.858267 O\n0.509793 0.303013 0.641733 O\n0.056672 0.463174 0.311657 O\n0.443328 0.463174 0.811657 O\n0.129806 0.214520 0.304541 O\n0.443328 0.963174 0.688343 O\n0.129806 0.714520 0.195459 O\n",
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{
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{
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{
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"id": "mp-1229146",
"created_at": "2022-09-04T14:43:00.663062Z",
"structure_string": "Ba4 Cu8 As10 H6 O40\n1.0\n7.933171 -0.000339 0.016910\n-0.000309 7.935282 0.041147\n0.029520 0.071870 13.923708\nBa Cu As H O\n4 8 10 6 40\ndirect\n0.239936 0.753132 0.322304 Ba\n0.251270 0.758309 0.822619 Ba\n0.743213 0.242812 0.672569 Ba\n0.755135 0.244272 0.172450 Ba\n0.426091 0.180086 0.446003 Cu\n0.076028 0.314099 0.446954 Cu\n0.686322 0.574598 0.947364 Cu\n0.820395 0.924859 0.945648 Cu\n0.568642 0.822751 0.554849 Cu\n0.926346 0.680297 0.553852 Cu\n0.320386 0.426806 0.053176 Cu\n0.178424 0.069736 0.055458 Cu\n0.251475 0.251901 0.250249 As\n0.751788 0.746896 0.750179 As\n0.988588 0.678337 0.101487 As\n0.507946 0.827303 0.090958 As\n0.178434 0.011323 0.602178 As\n0.327659 0.492085 0.590271 As\n0.012019 0.324954 0.906711 As\n0.494479 0.175216 0.908695 As\n0.823884 0.992297 0.408358 As\n0.674213 0.509737 0.407072 As\n0.638754 0.644540 0.204269 H\n0.144416 0.361124 0.703808 H\n0.139763 0.141567 0.781571 H\n0.364425 0.349072 0.790624 H\n0.652290 0.864203 0.290772 H\n0.858815 0.639988 0.280799 H\n0.955290 0.768849 0.210926 O\n0.541961 0.723563 0.204351 O\n0.268438 0.044363 0.711799 O\n0.223484 0.457757 0.703534 O\n0.038936 0.219941 0.795019 O\n0.474157 0.293111 0.800753 O\n0.705749 0.974762 0.301306 O\n0.779096 0.539754 0.294556 O\n0.816191 0.551278 0.071802 O\n0.677534 0.955166 0.066525 O\n0.050743 0.183720 0.571756 O\n0.454926 0.322683 0.566442 O\n0.188276 0.446176 0.926710 O\n0.318852 0.051860 0.930520 O\n0.943446 0.814464 0.428047 O\n0.549340 0.683492 0.429260 O\n0.169099 0.563854 0.124543 O\n0.331709 0.930838 0.128640 O\n0.064907 0.829555 0.625153 O\n0.431986 0.667004 0.627947 O\n0.835200 0.432196 0.873509 O\n0.669039 0.067114 0.872078 O\n0.932869 0.167491 0.373267 O\n0.567514 0.333614 0.372358 O\n0.019607 0.823150 0.008061 O\n0.480023 0.677273 0.004765 O\n0.322786 0.981279 0.509150 O\n0.176754 0.520741 0.503831 O\n0.979152 0.177219 0.996197 O\n0.524765 0.318421 0.998725 O\n0.679300 0.023767 0.498959 O\n0.820969 0.478077 0.495779 O\n0.166371 0.405261 0.323822 O\n0.331655 0.094259 0.324255 O\n0.906532 0.831616 0.823183 O\n0.595575 0.666109 0.824810 O\n0.833316 0.591054 0.677221 O\n0.667144 0.902670 0.676954 O\n0.096729 0.168509 0.177086 O\n0.408442 0.334693 0.177157 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-Cu-H-O",
"density": 4.647091353617102,
"density_atomic": 0.07758154300283218,
"volume": 876.4971327976501,
"volume_molar": 7.762336925652739,
"formula_full": "Ba4 Cu8 As10 H6 O40",
"formula_reduced": "Ba2Cu4As5H3O20",
"formula_anonymous": "A2B3C4D5E20",
"energy": -421.4601676,
"energy_per_atom": -6.197943641176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.9801676,
"band_gap": 0.6555,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.942000Z",
"spacegroup": 1
},
{
"id": "mp-1234463",
"created_at": "2022-09-04T14:39:35.915644Z",
"structure_string": "Mg1 Bi8 P8 O32\n1.0\n5.488993 0.118542 0.801981\n2.964580 9.489772 0.279148\n-0.517244 -0.758329 16.876606\nMg Bi P O\n1 8 8 32\ndirect\n0.070334 0.556205 0.666926 Mg\n0.202088 0.206208 0.005730 Bi\n0.339230 0.340751 0.487196 Bi\n0.807926 0.834783 0.004211 Bi\n0.447408 0.517871 0.996288 Bi\n0.747299 0.709046 0.545441 Bi\n0.571710 0.747534 0.273305 Bi\n0.425798 0.229884 0.752137 Bi\n0.075591 0.988333 0.487284 Bi\n0.994567 0.500500 0.868286 P\n0.718040 0.356126 0.604755 P\n0.940373 0.514453 0.114562 P\n0.288256 0.875363 0.099710 P\n0.572466 0.016796 0.365238 P\n0.476418 0.009156 0.623044 P\n0.227099 0.619469 0.411152 P\n0.732405 0.141414 0.911874 P\n0.799741 0.446823 0.056826 O\n0.557513 0.044085 0.923305 O\n0.740133 0.945897 0.567302 O\n0.758727 0.264765 0.524563 O\n0.218737 0.406627 0.099980 O\n0.747890 0.263918 0.677821 O\n0.584656 0.267323 0.976456 O\n0.006607 0.937601 0.086003 O\n0.117613 0.752519 0.474870 O\n0.437533 0.463956 0.612642 O\n0.959083 0.661236 0.086836 O\n0.588681 0.982041 0.275217 O\n0.430850 0.987655 0.083766 O\n0.922584 0.432085 0.600895 O\n0.067305 0.615813 0.914961 O\n0.151076 0.348443 0.894916 O\n0.083501 0.497930 0.777487 O\n0.444206 0.753683 0.032147 O\n0.341683 0.165816 0.606487 O\n0.529586 0.004443 0.711972 O\n0.029871 0.538225 0.427656 O\n0.325084 0.908159 0.604563 O\n0.002960 0.068738 0.933318 O\n0.312140 0.816391 0.182559 O\n0.486102 0.514681 0.429781 O\n0.361178 0.159522 0.398398 O\n0.808224 0.534123 0.200001 O\n0.835020 0.015231 0.388178 O\n0.702948 0.527179 0.883654 O\n0.741526 0.190761 0.826574 O\n0.243703 0.675225 0.326991 O\n0.478909 0.895213 0.405670 O\n",
"nsites": 49,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Mg-O-P",
"density": 4.653095490653611,
"density_atomic": 0.05590812040259195,
"volume": 876.4379780102269,
"volume_molar": 10.771495655076269,
"formula_full": "Mg1 Bi8 P8 O32",
"formula_reduced": "MgBi8(PO4)8",
"formula_anonymous": "AB8C8D32",
"energy": -346.85624403,
"energy_per_atom": -7.078698857755103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.87224403,
"band_gap": 0.8812000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.793000Z",
"spacegroup": 1
}
]
}