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{
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{
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"structure_string": "Cs1 Mg14 W1 O16\n1.0\n8.806887 0.000000 0.000000\n0.000000 9.031005 0.000000\n0.000000 0.000000 4.467003\nCs Mg W O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.250430 0.500000 Mg\n0.000000 0.749570 0.500000 Mg\n0.500000 0.251778 0.500000 Mg\n0.500000 0.748222 0.500000 Mg\n0.264928 0.000000 0.500000 Mg\n0.258436 0.500000 0.500000 Mg\n0.735072 0.000000 0.500000 Mg\n0.741564 0.500000 0.500000 Mg\n0.260143 0.248096 0.000000 Mg\n0.260143 0.751904 0.000000 Mg\n0.739857 0.248096 0.000000 Mg\n0.739857 0.751904 0.000000 Mg\n0.000000 0.500000 0.000000 W\n0.287434 0.000000 0.000000 O\n0.254475 0.500000 0.000000 O\n0.712566 0.000000 0.000000 O\n0.745525 0.500000 0.000000 O\n0.250187 0.251382 0.500000 O\n0.250187 0.748618 0.500000 O\n0.749813 0.251382 0.500000 O\n0.749813 0.748618 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.274105 0.000000 O\n0.000000 0.725895 0.000000 O\n0.500000 0.262555 0.000000 O\n0.500000 0.737445 0.000000 O\n",
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{
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"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.909555 -0.026852 -0.020756\n-0.016273 4.945427 -9.474512\n-0.042546 -4.757697 -3.063009\nMg V O F\n1 8 8 8\ndirect\n0.491006 0.857315 0.870603 Mg\n0.475914 0.266601 0.733212 V\n0.512543 0.002000 0.453815 V\n0.528096 0.710590 0.306314 V\n0.493044 0.508525 0.011312 V\n0.978832 0.241849 0.243500 V\n0.009705 0.752945 0.752110 V\n0.987314 0.476810 0.520778 V\n0.017445 0.024454 0.969160 V\n0.806941 0.307639 0.524934 O\n0.800426 0.070106 0.249610 O\n0.652800 0.828183 0.545560 O\n0.715633 0.557020 0.306791 O\n0.310600 0.426050 0.722081 O\n0.346114 0.694356 0.993407 O\n0.188259 0.941367 0.702612 O\n0.189325 0.183635 0.963198 O\n0.825147 0.571441 0.794412 F\n0.827117 0.835985 0.047793 F\n0.667191 0.066498 0.765812 F\n0.689135 0.323338 0.023976 F\n0.328883 0.930859 0.171160 F\n0.304571 0.175471 0.449928 F\n0.182930 0.657815 0.481833 F\n0.184917 0.414147 0.229420 F\n",
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{
"id": "mp-567379",
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"structure_string": "Bi4\n1.0\n4.658632 0.000000 0.000000\n0.000000 4.656154 0.000000\n0.000000 0.059357 6.456472\nBi\n4\ndirect\n0.250000 0.173683 0.236153 Bi\n0.250000 0.302467 0.734197 Bi\n0.750000 0.697533 0.265803 Bi\n0.750000 0.826317 0.763847 Bi\n",
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{
"id": "mp-997035",
"created_at": "2022-09-04T14:48:18.639158Z",
"structure_string": "Cu2 O4 F2\n1.0\n3.226584 -4.097376 0.000000\n3.226584 4.097376 0.000000\n0.000000 0.000000 3.958103\nCu O F\n2 4 2\ndirect\n0.716159 0.716159 0.000000 Cu\n0.283841 0.283841 0.500000 Cu\n0.013906 0.786692 0.719426 O\n0.213308 0.986094 0.780574 O\n0.986094 0.213308 0.219426 O\n0.786692 0.013906 0.280574 O\n0.391522 0.608478 0.250000 F\n0.608478 0.391522 0.750000 F\n",
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{
"id": "mp-1176482",
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"structure_string": "Mn3 Cr2 Fe1 P6 O24\n1.0\n7.247863 -4.328351 0.000000\n7.247863 4.328351 0.000000\n4.663016 0.000000 7.037217\nMn Cr Fe P O\n3 2 1 6 24\ndirect\n0.145369 0.145369 0.145369 Mn\n0.354847 0.354847 0.354847 Mn\n0.645262 0.645262 0.645262 Mn\n0.999477 0.999477 0.999477 Cr\n0.500564 0.500564 0.500564 Cr\n0.853579 0.853579 0.853579 Fe\n0.951956 0.549684 0.249600 P\n0.249600 0.951956 0.549684 P\n0.549684 0.249600 0.951956 P\n0.451855 0.750180 0.048119 P\n0.750180 0.048119 0.451855 P\n0.048119 0.451855 0.750180 P\n0.513195 0.320896 0.104469 O\n0.104469 0.513195 0.320896 O\n0.248010 0.904927 0.063703 O\n0.320896 0.104469 0.513195 O\n0.606700 0.822638 0.004570 O\n0.440492 0.594961 0.250735 O\n0.904927 0.063703 0.248010 O\n0.594961 0.250735 0.440492 O\n0.987453 0.395300 0.180669 O\n0.250735 0.440492 0.594961 O\n0.935862 0.752571 0.092858 O\n0.180669 0.987453 0.395300 O\n0.822638 0.004570 0.606700 O\n0.063703 0.248010 0.904927 O\n0.748426 0.563637 0.405744 O\n0.004570 0.606700 0.822638 O\n0.405744 0.748426 0.563637 O\n0.092858 0.935862 0.752571 O\n0.563637 0.405744 0.748426 O\n0.395300 0.180669 0.987453 O\n0.680707 0.894352 0.486632 O\n0.752571 0.092858 0.935862 O\n0.894352 0.486632 0.680707 O\n0.486632 0.680707 0.894352 O\n",
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{
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"created_at": "2022-09-04T14:48:18.654592Z",
"structure_string": "Ba8 Sr4 I24\n1.0\n9.774979 0.000000 0.000000\n0.000000 10.876276 0.000000\n0.000000 10.309645 15.426682\nBa Sr I\n8 4 24\ndirect\n0.711235 0.296524 0.091175 Ba\n0.898508 0.642347 0.713393 Ba\n0.398508 0.357653 0.786607 Ba\n0.211235 0.703476 0.408825 Ba\n0.788765 0.296524 0.591175 Ba\n0.601492 0.642347 0.213393 Ba\n0.101492 0.357653 0.286607 Ba\n0.288765 0.703476 0.908825 Ba\n0.650345 0.929100 0.426712 Sr\n0.150345 0.070900 0.073288 Sr\n0.849655 0.929100 0.926712 Sr\n0.349655 0.070900 0.573288 Sr\n0.328843 0.027637 0.410901 I\n0.262668 0.718680 0.707294 I\n0.611603 0.576368 0.864286 I\n0.956328 0.824345 0.488825 I\n0.056121 0.415941 0.925813 I\n0.040349 0.101246 0.226684 I\n0.540349 0.898754 0.273316 I\n0.456328 0.175655 0.011175 I\n0.556121 0.584059 0.574187 I\n0.111603 0.423632 0.635714 I\n0.762668 0.281320 0.792706 I\n0.828843 0.972363 0.089099 I\n0.171157 0.027637 0.910901 I\n0.237332 0.718680 0.207294 I\n0.888397 0.576368 0.364286 I\n0.443879 0.415941 0.425813 I\n0.543672 0.824345 0.988825 I\n0.459651 0.101246 0.726684 I\n0.959651 0.898754 0.773316 I\n0.943879 0.584059 0.074187 I\n0.043672 0.175655 0.511175 I\n0.388397 0.423632 0.135714 I\n0.737332 0.281320 0.292706 I\n0.671157 0.972363 0.589099 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.55083622490675,
"density_atomic": 0.021949969475335694,
"volume": 1640.0933969612927,
"volume_molar": 27.43575915568739,
"formula_full": "Ba8 Sr4 I24",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -130.05026969,
"energy_per_atom": -3.6125074913888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.95426969,
"band_gap": 3.3889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.197000Z",
"spacegroup": 14
},
{
"id": "mp-1102900",
"created_at": "2022-09-04T14:48:16.292972Z",
"structure_string": "Ag8 S4\n1.0\n4.553498 0.000000 -0.088023\n0.000000 7.021124 0.000000\n0.416492 0.000000 8.289812\nAg S\n8 4\ndirect\n0.744262 0.539734 0.231205 Ag\n0.244262 0.960266 0.731205 Ag\n0.255738 0.460266 0.768795 Ag\n0.755738 0.039734 0.268795 Ag\n0.231660 0.823727 0.071263 Ag\n0.731660 0.676273 0.571263 Ag\n0.768340 0.176273 0.928737 Ag\n0.268340 0.323727 0.428737 Ag\n0.423557 0.784082 0.345072 S\n0.923557 0.715918 0.845072 S\n0.576443 0.215918 0.654928 S\n0.076443 0.284082 0.154928 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"S"
],
"chemical_system": "Ag-S",
"density": 6.2043284854890866,
"density_atomic": 0.04523381160131243,
"volume": 265.288278285437,
"volume_molar": 13.31336128177461,
"formula_full": "Ag8 S4",
"formula_reduced": "Ag2S",
"formula_anonymous": "AB2",
"energy": -41.3906974,
"energy_per_atom": -3.4492247833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.3786974,
"band_gap": 1.1839999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.230000Z",
"spacegroup": 14
}
]
}