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{
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{
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{
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"structure_string": "Ce3 Cl1\n1.0\n4.487672 0.000000 0.000000\n0.000000 4.487672 0.000000\n0.000000 0.000000 4.487672\nCe Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Cl\n",
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{
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{
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"created_at": "2022-09-04T14:48:19.789998Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n6.593737 0.000000 0.000000\n0.000000 6.942367 0.000000\n0.000000 0.000000 15.597305\nBa Zn Cl\n4 4 16\ndirect\n0.500000 0.750000 0.629079 Ba\n0.000000 0.250000 0.870921 Ba\n0.500000 0.250000 0.370921 Ba\n0.000000 0.750000 0.129079 Ba\n0.000000 0.750000 0.390565 Zn\n0.500000 0.250000 0.109435 Zn\n0.000000 0.250000 0.609435 Zn\n0.500000 0.750000 0.890565 Zn\n0.853809 0.473644 0.700128 Cl\n0.353809 0.526356 0.799872 Cl\n0.646191 0.973644 0.799872 Cl\n0.146191 0.026356 0.700128 Cl\n0.146191 0.526356 0.299872 Cl\n0.646191 0.473644 0.200128 Cl\n0.353809 0.026356 0.200128 Cl\n0.853809 0.973644 0.299872 Cl\n0.754132 0.592931 0.962389 Cl\n0.254132 0.407069 0.537611 Cl\n0.745868 0.092931 0.537611 Cl\n0.245868 0.907069 0.962389 Cl\n0.245868 0.407069 0.037611 Cl\n0.745868 0.592931 0.462389 Cl\n0.254132 0.907069 0.462389 Cl\n0.754132 0.092931 0.037611 Cl\n",
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{
"id": "mp-757033",
"created_at": "2022-09-04T14:48:21.716167Z",
"structure_string": "V12 Ag2 O30\n1.0\n7.318076 0.000000 0.000000\n-1.829672 7.785774 0.000000\n0.000104 -3.457997 9.623314\nV Ag O\n12 2 30\ndirect\n0.581351 0.325120 0.899173 V\n0.081261 0.325216 0.899330 V\n0.105999 0.424328 0.589730 V\n0.606114 0.424163 0.589889 V\n0.308070 0.232350 0.117876 V\n0.808414 0.233765 0.119410 V\n0.191586 0.766235 0.880590 V\n0.691930 0.767650 0.882124 V\n0.393886 0.575837 0.410111 V\n0.894001 0.575672 0.410270 V\n0.918739 0.674784 0.100670 V\n0.418649 0.674880 0.100827 V\n0.751796 0.007123 0.597291 Ag\n0.248204 0.992877 0.402709 Ag\n0.535366 0.124040 0.778728 O\n0.026687 0.124160 0.778763 O\n0.342742 0.370666 0.946130 O\n0.842802 0.371534 0.945555 O\n0.050095 0.200802 0.527002 O\n0.550266 0.200623 0.526894 O\n0.749813 0.999312 0.999460 O\n0.250187 0.000688 0.000540 O\n0.303874 0.215556 0.274129 O\n0.803997 0.216202 0.273360 O\n0.618434 0.473359 0.777325 O\n0.118321 0.473712 0.777538 O\n0.371012 0.483956 0.573040 O\n0.871208 0.484915 0.573500 O\n0.566711 0.267014 0.076890 O\n0.066760 0.266938 0.076872 O\n0.933240 0.733062 0.923128 O\n0.433289 0.732986 0.923110 O\n0.628988 0.516044 0.426960 O\n0.128792 0.515085 0.426500 O\n0.381566 0.526641 0.222675 O\n0.881679 0.526288 0.222462 O\n0.696126 0.784444 0.725871 O\n0.196003 0.783798 0.726640 O\n0.449734 0.799377 0.473106 O\n0.949905 0.799198 0.472998 O\n0.657258 0.629334 0.053870 O\n0.157198 0.628466 0.054445 O\n0.464634 0.875960 0.221272 O\n0.973313 0.875840 0.221237 O\n",
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{
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{
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{
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{
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"structure_string": "Rb18 Cl6 O6\n1.0\n3.872940 -6.708129 0.000000\n3.872940 6.708129 0.000000\n0.000000 0.000000 19.740944\nRb Cl O\n18 6 6\ndirect\n0.165727 0.834273 0.917709 Rb\n0.165727 0.834273 0.582291 Rb\n0.027618 0.513809 0.750000 Rb\n0.165727 0.331455 0.582291 Rb\n0.165727 0.331455 0.917709 Rb\n0.486191 0.972382 0.750000 Rb\n0.486191 0.513809 0.750000 Rb\n0.331455 0.165727 0.082291 Rb\n0.331455 0.165727 0.417709 Rb\n0.668545 0.834273 0.917709 Rb\n0.668545 0.834273 0.582291 Rb\n0.513809 0.486191 0.250000 Rb\n0.513809 0.027618 0.250000 Rb\n0.834273 0.668545 0.082291 Rb\n0.834273 0.668545 0.417709 Rb\n0.972382 0.486191 0.250000 Rb\n0.834273 0.165727 0.082291 Rb\n0.834273 0.165727 0.417709 Rb\n0.333333 0.666667 0.088987 Cl\n0.000000 0.000000 0.250000 Cl\n0.333333 0.666667 0.411013 Cl\n0.000000 0.000000 0.750000 Cl\n0.666667 0.333333 0.588987 Cl\n0.666667 0.333333 0.911013 Cl\n0.333333 0.666667 0.839576 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.333333 0.666667 0.660424 O\n0.666667 0.333333 0.339576 O\n0.666667 0.333333 0.160424 O\n",
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{
"id": "mp-567864",
"created_at": "2022-09-04T14:48:21.734922Z",
"structure_string": "Tl4 Bi4 P8 Se24\n1.0\n7.679053 0.000000 0.000000\n0.000000 12.633513 0.000000\n0.000000 5.147855 11.775847\nTl Bi P Se\n4 4 8 24\ndirect\n0.923263 0.151980 0.578980 Tl\n0.576737 0.651980 0.578980 Tl\n0.423263 0.348020 0.421020 Tl\n0.076737 0.848020 0.421020 Tl\n0.847513 0.660794 0.121000 Bi\n0.347513 0.839206 0.879000 Bi\n0.652487 0.160794 0.121000 Bi\n0.152487 0.339206 0.879000 Bi\n0.091225 0.693922 0.762919 P\n0.591225 0.806078 0.237081 P\n0.408775 0.193922 0.762919 P\n0.870101 0.814028 0.764219 P\n0.129899 0.185972 0.235781 P\n0.370101 0.685972 0.235781 P\n0.908775 0.306078 0.237081 P\n0.629899 0.314028 0.764219 P\n0.799744 0.684972 0.335824 Se\n0.681738 0.694781 0.888801 Se\n0.700256 0.184972 0.335824 Se\n0.265496 0.602301 0.406888 Se\n0.734504 0.397699 0.593112 Se\n0.685972 0.883389 0.057539 Se\n0.006143 0.427932 0.305347 Se\n0.765496 0.897699 0.593112 Se\n0.993857 0.572068 0.694653 Se\n0.314028 0.116611 0.942461 Se\n0.234504 0.102301 0.406888 Se\n0.493413 0.564236 0.169162 Se\n0.318262 0.305219 0.111199 Se\n0.506143 0.072068 0.694653 Se\n0.814028 0.383389 0.057539 Se\n0.493857 0.927932 0.305347 Se\n0.506587 0.435764 0.830838 Se\n0.200256 0.315028 0.664176 Se\n0.185972 0.616611 0.942461 Se\n0.181738 0.805219 0.111199 Se\n0.818262 0.194781 0.888801 Se\n0.299744 0.815028 0.664176 Se\n0.006587 0.064236 0.169162 Se\n0.993413 0.935764 0.830838 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Tl",
"Bi",
"P",
"Se"
],
"chemical_system": "Bi-P-Se-Tl",
"density": 5.518028554204875,
"density_atomic": 0.03501354149433652,
"volume": 1142.4151426233204,
"volume_molar": 17.199461988082778,
"formula_full": "Tl4 Bi4 P8 Se24",
"formula_reduced": "TlBi(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -173.19858311000002,
"energy_per_atom": -4.32996457775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.87058311,
"band_gap": 1.3847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:31.729000Z",
"spacegroup": 14
},
{
"id": "mp-1093655",
"created_at": "2022-09-04T14:48:21.784840Z",
"structure_string": "Y2 Cu1 Ni1\n1.0\n-5.116138 5.536891 7.817466\n5.116138 -5.536891 7.817466\n5.116138 5.536891 -7.817466\nY Cu Ni\n2 1 1\ndirect\n0.000000 0.227275 0.227275 Y\n0.000000 0.772725 0.772725 Y\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Ni"
],
"chemical_system": "Cu-Ni-Y",
"density": 0.5624839100661404,
"density_atomic": 0.004515707201638757,
"volume": 885.7970238965879,
"volume_molar": 133.35985906735843,
"formula_full": "Y2 Cu1 Ni1",
"formula_reduced": "Y2CuNi",
"formula_anonymous": "ABC2",
"energy": -14.11998618,
"energy_per_atom": -3.529996545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.11998618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2791952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.722000Z",
"spacegroup": 71
}
]
}