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{
"id": "mp-1113344",
"created_at": "2022-09-04T14:46:57.766601Z",
"structure_string": "Rb2 Ta1 Cu1 Br6\n1.0\n0.000000 5.344518 5.344518\n5.344518 0.000000 5.344518\n5.344518 5.344518 0.000000\nRb Ta Cu Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Cu\n0.247642 0.752358 0.752358 Br\n0.752358 0.752358 0.247642 Br\n0.752358 0.247642 0.247642 Br\n0.752358 0.247642 0.752358 Br\n0.247642 0.752358 0.247642 Br\n0.247642 0.247642 0.752358 Br\n",
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{
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"structure_string": "Mg3 Sb3\n1.0\n2.869265 -4.725637 0.000000\n2.869265 4.725637 0.000000\n0.000000 0.000000 5.723453\nMg Sb\n3 3\ndirect\n0.340957 0.340957 0.000000 Mg\n0.183172 0.828291 0.500000 Mg\n0.828291 0.183172 0.500000 Mg\n0.697233 0.015364 0.000000 Sb\n0.015364 0.697233 0.000000 Sb\n0.435053 0.435053 0.500000 Sb\n",
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{
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"structure_string": "K1 Pr1 Te2\n1.0\n8.374153 -2.327504 0.000000\n8.374153 2.327504 0.000000\n7.727249 0.000000 3.979113\nK Pr Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.261434 0.261434 0.261434 Te\n0.738566 0.738566 0.738566 Te\n",
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"formula_full": "K1 Pr1 Te2",
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{
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"created_at": "2022-09-04T14:46:57.857511Z",
"structure_string": "Al5 P5 O20\n1.0\n0.000000 6.927966 6.927966\n6.927966 0.000000 6.927966\n6.927966 6.927966 0.000000\nAl P O\n5 5 20\ndirect\n0.750000 0.750000 0.750000 Al\n0.658179 0.113940 0.113940 Al\n0.113940 0.658179 0.113940 Al\n0.113940 0.113940 0.113940 Al\n0.113940 0.113940 0.658179 Al\n0.885254 0.885254 0.344238 P\n0.885254 0.344238 0.885254 P\n0.885254 0.885254 0.885254 P\n0.344238 0.885254 0.885254 P\n0.250000 0.250000 0.250000 P\n0.991847 0.991847 0.282348 O\n0.733957 0.991847 0.282348 O\n0.991847 0.282348 0.733957 O\n0.822079 0.822079 0.533762 O\n0.822079 0.822079 0.822079 O\n0.822079 0.533762 0.822079 O\n0.991847 0.282348 0.991847 O\n0.533762 0.822079 0.822079 O\n0.733957 0.282348 0.991847 O\n0.282348 0.991847 0.733957 O\n0.282348 0.991847 0.991847 O\n0.282348 0.733957 0.991847 O\n0.991847 0.733957 0.282348 O\n0.733957 0.991847 0.991847 O\n0.441353 0.186216 0.186216 O\n0.991847 0.733957 0.991847 O\n0.186216 0.441353 0.186216 O\n0.186216 0.186216 0.186216 O\n0.186216 0.186216 0.441353 O\n0.991847 0.991847 0.733957 O\n",
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"spacegroup": 216
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{
"id": "mp-6571",
"created_at": "2022-09-04T14:46:57.873046Z",
"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
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"formula_full": "Ba4 Cu4 As8 O28",
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{
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"created_at": "2022-09-04T14:46:57.874525Z",
"structure_string": "V4 O7 F5\n1.0\n5.239171 0.000000 0.000000\n2.520765 4.692523 0.000000\n2.366310 1.536856 8.583949\nV O F\n4 7 5\ndirect\n0.211459 0.260539 0.268685 V\n0.457445 0.511486 0.496153 V\n0.704602 0.745140 0.760181 V\n0.958047 0.021249 0.020201 V\n0.116683 0.647351 0.586461 O\n0.094578 0.080323 0.151853 O\n0.601281 0.156373 0.084859 O\n0.608946 0.593833 0.656617 O\n0.427668 0.405223 0.341100 O\n0.424712 0.838918 0.902358 O\n0.924412 0.341063 0.408304 O\n0.050795 0.621820 0.113037 F\n0.462693 0.872380 0.377517 F\n0.574325 0.122612 0.624402 F\n0.955552 0.374855 0.874196 F\n0.926800 0.906835 0.834076 F\n",
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{
"id": "mp-35749",
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"structure_string": "Cr2 Sb1 Te1\n1.0\n4.136538 0.000000 0.000000\n-2.068269 3.582347 0.000000\n0.000000 0.000000 6.395612\nCr Sb Te\n2 1 1\ndirect\n0.000000 0.000000 0.994243 Cr\n0.000000 0.000000 0.505757 Cr\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Te\n",
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{
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"structure_string": "Pr3 Pd1\n1.0\n-2.301063 2.301063 5.463680\n2.301063 -2.301063 5.463680\n2.301063 2.301063 -5.463680\nPr Pd\n3 1\ndirect\n0.750000 0.250000 0.499999 Pr\n0.250000 0.750000 0.499999 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pd\n",
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{
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{
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"structure_string": "Ni3 P2 H16 O16\n1.0\n6.584481 5.007713 0.000000\n-6.584481 5.007713 0.000000\n0.000000 1.196408 4.495597\nNi P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.500000 Ni\n0.388768 0.611232 0.500000 Ni\n0.611232 0.388768 0.500000 Ni\n0.686854 0.686854 0.886106 P\n0.313146 0.313146 0.113894 P\n0.039503 0.204262 0.862620 H\n0.204262 0.039503 0.862620 H\n0.960497 0.795738 0.137380 H\n0.795738 0.960497 0.137380 H\n0.055088 0.315103 0.542664 H\n0.315103 0.055088 0.542664 H\n0.944912 0.684897 0.457336 H\n0.684897 0.944912 0.457336 H\n0.176158 0.564902 0.979846 H\n0.564902 0.176158 0.979846 H\n0.823842 0.435098 0.020154 H\n0.435098 0.823842 0.020154 H\n0.174212 0.737904 0.770457 H\n0.737904 0.174212 0.770457 H\n0.825788 0.262096 0.229543 H\n0.262096 0.825788 0.229543 H\n0.844290 0.844290 0.887035 O\n0.155710 0.155710 0.112965 O\n0.602955 0.602955 0.216796 O\n0.397045 0.397045 0.783204 O\n0.759225 0.560217 0.729541 O\n0.560217 0.759225 0.729541 O\n0.240775 0.439783 0.270459 O\n0.439783 0.240775 0.270459 O\n0.978337 0.211860 0.692289 O\n0.211860 0.978337 0.692289 O\n0.021663 0.788140 0.307711 O\n0.788140 0.021663 0.307711 O\n0.170711 0.617640 0.774780 O\n0.617640 0.170711 0.774780 O\n0.829289 0.382360 0.225220 O\n0.382360 0.829289 0.225220 O\n",
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{
"id": "mp-1200184",
"created_at": "2022-09-04T14:46:57.636277Z",
"structure_string": "Zn2 H28 C4 N20 Cl4 O28\n1.0\n6.641383 0.000000 -4.874217\n-6.549513 0.000000 -5.689014\n0.000000 12.931434 0.000000\nZn H C N Cl O\n2 28 4 20 4 28\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.477604 0.143189 0.813120 H\n0.022396 0.356811 0.313120 H\n0.522396 0.856811 0.186880 H\n0.977604 0.643189 0.686880 H\n0.304322 0.930774 0.903701 H\n0.195678 0.569226 0.403701 H\n0.695678 0.069226 0.096299 H\n0.804322 0.430774 0.596299 H\n0.630875 0.404809 0.829820 H\n0.869125 0.095191 0.329820 H\n0.369125 0.595191 0.170180 H\n0.130875 0.904809 0.670180 H\n0.203825 0.975618 0.017309 H\n0.296175 0.524382 0.517308 H\n0.796175 0.024382 0.982692 H\n0.703825 0.475618 0.482691 H\n0.441354 0.419128 0.795437 H\n0.058646 0.080872 0.295437 H\n0.558646 0.580872 0.204563 H\n0.941354 0.919128 0.704563 H\n0.750792 0.412221 0.114485 H\n0.749208 0.087779 0.614485 H\n0.249208 0.587779 0.885515 H\n0.250792 0.912221 0.385515 H\n0.791148 0.398616 0.997957 H\n0.708852 0.101384 0.497957 H\n0.208852 0.601384 0.002043 H\n0.291148 0.898616 0.502043 H\n0.349710 0.163480 0.948958 C\n0.150290 0.336520 0.448958 C\n0.650290 0.836520 0.051042 C\n0.849710 0.663480 0.551042 C\n0.508916 0.381709 0.853604 N\n0.991084 0.118291 0.353604 N\n0.491084 0.618291 0.146396 N\n0.008916 0.881709 0.646396 N\n0.454425 0.217821 0.869735 N\n0.045575 0.282179 0.369735 N\n0.545575 0.782179 0.130265 N\n0.954425 0.717821 0.630265 N\n0.288788 0.009598 0.959453 N\n0.211212 0.490402 0.459453 N\n0.711212 0.990402 0.040547 N\n0.788788 0.509598 0.540547 N\n0.322340 0.279620 0.013435 N\n0.177660 0.220380 0.513435 N\n0.677660 0.720380 0.986565 N\n0.822340 0.779620 0.486565 N\n0.201857 0.250031 0.086958 N\n0.298143 0.249969 0.586958 N\n0.798143 0.749969 0.913042 N\n0.701857 0.750031 0.413042 N\n0.518951 0.171340 0.297068 Cl\n0.981049 0.328660 0.797068 Cl\n0.481049 0.828660 0.702932 Cl\n0.018951 0.671340 0.202932 Cl\n0.179482 0.369220 0.134161 O\n0.320518 0.130780 0.634161 O\n0.820518 0.630780 0.865839 O\n0.679482 0.869220 0.365839 O\n0.118439 0.113975 0.105955 O\n0.381561 0.386025 0.605955 O\n0.881561 0.886025 0.894045 O\n0.618439 0.613975 0.394045 O\n0.699112 0.374504 0.047910 O\n0.800888 0.125496 0.547910 O\n0.300888 0.625496 0.952090 O\n0.199112 0.874504 0.452090 O\n0.389861 0.026751 0.279384 O\n0.110139 0.473249 0.779384 O\n0.610139 0.973249 0.720616 O\n0.889861 0.526751 0.220616 O\n0.460485 0.306802 0.259416 O\n0.039515 0.193198 0.759416 O\n0.539515 0.693198 0.740584 O\n0.960485 0.806802 0.240584 O\n0.556824 0.190031 0.407531 O\n0.943176 0.309969 0.907531 O\n0.443176 0.809969 0.592469 O\n0.056824 0.690031 0.092469 O\n0.670126 0.156669 0.240843 O\n0.829874 0.343331 0.740843 O\n0.329874 0.843331 0.759157 O\n0.170126 0.656669 0.259157 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.9840323738979766,
"density_atomic": 0.09540638420589319,
"volume": 901.4071827143811,
"volume_molar": 6.312094112070979,
"formula_full": "Zn2 H28 C4 N20 Cl4 O28",
"formula_reduced": "ZnH14C2N10(ClO7)2",
"formula_anonymous": "AB2C2D10E14F14",
"energy": -494.14851321,
"energy_per_atom": -5.745912944302325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.45651321,
"band_gap": 3.2476000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.481000Z",
"spacegroup": 14
},
{
"id": "mp-752733",
"created_at": "2022-09-04T14:46:55.951791Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n2.521704 5.048228 0.000000\n-2.521704 5.048228 0.000000\n0.000000 2.484914 6.611787\nTi Ga O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.360746 0.366760 0.725715 Ga\n0.366760 0.360746 0.225715 Ga\n0.633240 0.639254 0.774285 Ga\n0.639254 0.633240 0.274285 Ga\n0.249640 0.581440 0.949043 O\n0.581440 0.249640 0.449043 O\n0.968209 0.662035 0.649853 O\n0.337965 0.031791 0.850147 O\n0.662035 0.968209 0.149853 O\n0.031791 0.337965 0.350147 O\n0.418560 0.750360 0.550957 O\n0.803525 0.196475 0.750000 O\n0.750360 0.418560 0.050957 O\n0.196475 0.803525 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Ti",
"density": 5.2736630804248215,
"density_atomic": 0.09504692350337396,
"volume": 168.33790521827922,
"volume_molar": 6.335966002925099,
"formula_full": "Ti2 Ga4 O10",
"formula_reduced": "TiGa2O5",
"formula_anonymous": "AB2C5",
"energy": -119.85208719,
"energy_per_atom": -7.490755449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.98208719,
"band_gap": 2.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.260000Z",
"spacegroup": 15
}
]
}