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{
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"structure_string": "Li12 Bi10 O28\n1.0\n5.523862 -6.063873 0.000000\n5.523862 6.063873 0.000000\n0.000000 0.000000 10.666872\nLi Bi O\n12 10 28\ndirect\n0.184832 0.353695 0.976440 Li\n0.353695 0.184832 0.476440 Li\n0.204388 0.504897 0.510589 Li\n0.504897 0.204388 0.010589 Li\n0.993601 0.006399 0.955577 Li\n0.727686 0.272314 0.433069 Li\n0.272314 0.727686 0.933069 Li\n0.006399 0.993601 0.455577 Li\n0.795612 0.495103 0.010589 Li\n0.495103 0.795612 0.510589 Li\n0.646305 0.815168 0.976440 Li\n0.815168 0.646305 0.476440 Li\n0.065168 0.238372 0.235382 Bi\n0.238372 0.065168 0.735382 Bi\n0.000792 0.628282 0.230184 Bi\n0.628282 0.000792 0.730184 Bi\n0.537524 0.462476 0.246901 Bi\n0.462476 0.537524 0.746901 Bi\n0.371718 0.999208 0.230184 Bi\n0.999208 0.371718 0.730184 Bi\n0.934832 0.761628 0.735382 Bi\n0.761628 0.934832 0.235382 Bi\n0.192316 0.080780 0.359147 O\n0.080780 0.192316 0.859147 O\n0.199635 0.275398 0.617875 O\n0.275398 0.199635 0.117875 O\n0.575648 0.994434 0.097436 O\n0.994434 0.575648 0.597436 O\n0.146149 0.457957 0.335762 O\n0.457957 0.146149 0.835762 O\n0.513340 0.214793 0.332679 O\n0.214793 0.513340 0.832679 O\n0.134273 0.865727 0.856085 O\n0.589091 0.410909 0.062594 O\n0.222220 0.777780 0.160400 O\n0.865727 0.134273 0.356085 O\n0.059628 0.940372 0.618507 O\n0.777780 0.222220 0.660400 O\n0.410909 0.589091 0.562594 O\n0.940372 0.059628 0.118507 O\n0.785207 0.486660 0.332679 O\n0.486660 0.785207 0.832679 O\n0.853851 0.542043 0.835762 O\n0.542043 0.853851 0.335762 O\n0.005566 0.424352 0.097436 O\n0.424352 0.005566 0.597436 O\n0.800365 0.724602 0.117875 O\n0.724602 0.800365 0.617875 O\n0.919220 0.807684 0.359147 O\n0.807684 0.919220 0.859147 O\n",
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{
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{
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"structure_string": "Mg6 Ir2\n1.0\n2.288712 -3.964166 0.000000\n2.288712 3.964166 0.000000\n0.000000 0.000000 8.303636\nMg Ir\n6 2\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333333 0.666667 0.577969 Mg\n0.666667 0.333333 0.077969 Mg\n0.666667 0.333333 0.422031 Mg\n0.333333 0.666667 0.922031 Mg\n0.333333 0.666667 0.250000 Ir\n0.666667 0.333333 0.750000 Ir\n",
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{
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"created_at": "2022-09-04T14:47:07.079343Z",
"structure_string": "K3 Np3 Si2 O13\n1.0\n0.000561 0.000876 -3.957663\n-4.924796 -8.516543 0.002652\n-4.887818 8.495190 -0.001228\nK Np Si O\n3 3 2 13\ndirect\n0.498832 0.219387 0.996106 K\n0.498879 0.777035 0.780472 K\n0.498814 0.003182 0.223022 K\n0.000263 0.423513 0.402462 Np\n0.000169 0.979341 0.576911 Np\n0.000106 0.597217 0.020474 Np\n0.494854 0.333093 0.666819 Si\n0.558522 0.666695 0.333490 Si\n0.000753 0.230796 0.211139 O\n0.000761 0.980387 0.769472 O\n0.000721 0.788142 0.019461 O\n0.998374 0.597630 0.603200 O\n0.998444 0.005239 0.402529 O\n0.998395 0.397432 0.994666 O\n0.496043 0.326283 0.499809 O\n0.496023 0.173947 0.673898 O\n0.496037 0.500042 0.826515 O\n0.493727 0.832733 0.503009 O\n0.493791 0.497530 0.329652 O\n0.493612 0.670151 0.166957 O\n0.982880 0.666724 0.333236 O\n",
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{
"id": "mp-1246719",
"created_at": "2022-09-04T14:47:07.079360Z",
"structure_string": "Cd1 Co2 N2\n1.0\n3.016618 -0.027486 0.544340\n-1.532112 2.653696 0.000000\n1.405925 0.811711 8.819897\nCd Co N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.535069 0.267535 0.103235 Co\n0.464931 0.732465 0.896765 Co\n0.861316 0.430658 0.847567 N\n0.138684 0.569342 0.152433 N\n",
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{
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"structure_string": "Nb7 B4 C4\n1.0\n-1.578308 1.619283 16.298942\n1.578308 -1.619283 16.298942\n1.578308 1.619283 -16.298942\nNb B C\n7 4 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.081690 0.581690 0.500000 Nb\n0.918310 0.418310 0.500000 Nb\n0.214346 0.714346 0.500000 Nb\n0.785654 0.285654 0.500000 Nb\n0.647870 0.147870 0.500000 Nb\n0.352130 0.852130 0.500000 Nb\n0.471608 0.471608 0.000000 B\n0.443171 0.943171 0.500000 B\n0.556829 0.056829 0.500000 B\n0.528392 0.528392 0.000000 B\n0.715308 0.215308 0.500000 C\n0.852799 0.352799 0.500000 C\n0.284692 0.784692 0.500000 C\n0.147201 0.647201 0.500000 C\n",
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{
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{
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"structure_string": "Nb6 Ge2 S12\n1.0\n2.911979 -5.043696 0.000000\n2.911979 5.043696 0.000000\n0.000000 0.000000 13.659647\nNb Ge S\n6 2 12\ndirect\n0.333333 0.666667 0.250000 Nb\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.665666 0.635135 S\n0.000000 0.665666 0.864865 S\n0.000000 0.334334 0.135135 S\n0.000000 0.334334 0.364865 S\n0.334334 0.334334 0.635135 S\n0.334334 0.334334 0.864865 S\n0.665666 0.665666 0.135135 S\n0.665666 0.665666 0.364865 S\n0.334334 0.000000 0.135135 S\n0.334334 0.000000 0.364865 S\n0.665666 0.000000 0.635135 S\n0.665666 0.000000 0.864865 S\n",
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{
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"structure_string": "Ca5 Ti1 Sn4 B10 O30\n1.0\n4.897284 0.000000 0.000000\n-0.001683 6.130138 0.000000\n-2.445546 -2.475555 18.826452\nCa Ti Sn B O\n5 1 4 10 30\ndirect\n0.401660 0.600429 0.801921 Ca\n0.199988 0.799963 0.399979 Ca\n0.800012 0.200037 0.600021 Ca\n0.000000 0.000000 0.000000 Ca\n0.598340 0.399571 0.198079 Ca\n0.500000 0.500000 0.000000 Ti\n0.100367 0.899690 0.199816 Sn\n0.699975 0.300100 0.399899 Sn\n0.300025 0.699900 0.600101 Sn\n0.899633 0.100310 0.800184 Sn\n0.954962 0.523356 0.906887 B\n0.752132 0.726385 0.504294 B\n0.351884 0.126554 0.704327 B\n0.550381 0.920957 0.103187 B\n0.152006 0.326395 0.304147 B\n0.045038 0.476644 0.093113 B\n0.847994 0.673605 0.695853 B\n0.449619 0.079043 0.896813 B\n0.648116 0.873446 0.295673 B\n0.247868 0.273615 0.495706 B\n0.244486 0.214078 0.244218 O\n0.844197 0.614325 0.444309 O\n0.444142 0.014467 0.644379 O\n0.035718 0.416131 0.844491 O\n0.633440 0.800839 0.043500 O\n0.271268 0.944787 0.108073 O\n0.871556 0.342361 0.307964 O\n0.472074 0.742253 0.508320 O\n0.071858 0.142068 0.708470 O\n0.678208 0.541858 0.914795 O\n0.739565 0.036011 0.155127 O\n0.338175 0.439738 0.357113 O\n0.938618 0.839863 0.557132 O\n0.537867 0.240218 0.757254 O\n0.155132 0.629976 0.957601 O\n0.964282 0.583869 0.155509 O\n0.555858 0.985533 0.355621 O\n0.155803 0.385675 0.555691 O\n0.755514 0.785922 0.755782 O\n0.366560 0.199161 0.956500 O\n0.928142 0.857932 0.291530 O\n0.527926 0.257747 0.491680 O\n0.128444 0.657639 0.692036 O\n0.728732 0.055213 0.891927 O\n0.321792 0.458142 0.085205 O\n0.462133 0.759782 0.242746 O\n0.061382 0.160137 0.442868 O\n0.661825 0.560262 0.642887 O\n0.260435 0.963989 0.844873 O\n0.844868 0.370024 0.042399 O\n",
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{
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"structure_string": "Ba8 Mn8 O21\n1.0\n9.575370 0.000000 0.000000\n0.000000 5.791878 0.000000\n0.000000 0.062871 10.075923\nBa Mn O\n8 8 21\ndirect\n0.758615 0.992206 0.997416 Ba\n0.500000 0.510025 0.169386 Ba\n0.278853 0.492427 0.505801 Ba\n0.000000 0.007237 0.330684 Ba\n0.500000 0.993331 0.662981 Ba\n0.241385 0.992206 0.997416 Ba\n0.721147 0.492427 0.505801 Ba\n0.000000 0.493053 0.837186 Ba\n0.147858 0.496903 0.163101 Mn\n0.852142 0.496903 0.163101 Mn\n0.639151 0.997568 0.333290 Mn\n0.143630 0.020246 0.666163 Mn\n0.360849 0.997568 0.333290 Mn\n0.856370 0.020246 0.666163 Mn\n0.640907 0.518548 0.828339 Mn\n0.359093 0.518548 0.828339 Mn\n0.246100 0.249444 0.259559 O\n0.000000 0.278806 0.113310 O\n0.733730 0.485764 0.997122 O\n0.000000 0.714113 0.110002 O\n0.754955 0.746834 0.258126 O\n0.228626 0.748187 0.735811 O\n0.771374 0.748187 0.735811 O\n0.245045 0.746834 0.258126 O\n0.500000 0.777247 0.404673 O\n0.500000 0.003764 0.186708 O\n0.753859 0.989056 0.494521 O\n0.246141 0.989056 0.494521 O\n0.000000 0.994100 0.806694 O\n0.500000 0.213800 0.407326 O\n0.000000 0.234623 0.583514 O\n0.753900 0.249444 0.259559 O\n0.730089 0.246750 0.762331 O\n0.269911 0.246750 0.762331 O\n0.500000 0.497225 0.683851 O\n0.266270 0.485764 0.997122 O\n0.500000 0.734971 0.905551 O\n",
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"density_atomic": 0.06621279400219697,
"volume": 558.8043905649462,
"volume_molar": 9.095131614292223,
"formula_full": "Ba8 Mn8 O21",
"formula_reduced": "Ba8Mn8O21",
"formula_anonymous": "A8B8C21",
"energy": -284.7909315,
"energy_per_atom": -7.697052202702703,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -257.0199315,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 30.0013076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.651000Z",
"spacegroup": 6
},
{
"id": "mp-1207170",
"created_at": "2022-09-04T14:47:07.099346Z",
"structure_string": "La2 Cl2 O4\n1.0\n4.396029 0.000000 0.000000\n0.000000 5.145257 0.000000\n0.000000 2.228963 6.466880\nLa Cl O\n2 2 4\ndirect\n0.250000 0.165884 0.672196 La\n0.750000 0.834116 0.327804 La\n0.250000 0.221798 0.079093 Cl\n0.750000 0.778202 0.920907 Cl\n0.250000 0.768740 0.529536 O\n0.750000 0.231260 0.470464 O\n0.250000 0.616592 0.378189 O\n0.750000 0.383408 0.621811 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Cl",
"O"
],
"chemical_system": "Cl-La-O",
"density": 4.685289640324164,
"density_atomic": 0.05469247335003523,
"volume": 146.27241208857942,
"volume_molar": 11.010913186276886,
"formula_full": "La2 Cl2 O4",
"formula_reduced": "LaClO2",
"formula_anonymous": "ABC2",
"energy": -54.27157848,
"energy_per_atom": -6.78394731,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.18357848,
"band_gap": 3.6221,
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"total_magnetization": 0.0003293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.668000Z",
"spacegroup": 11
},
{
"id": "mp-1191089",
"created_at": "2022-09-04T14:47:07.102041Z",
"structure_string": "Mg12 Mn4 Ni8\n1.0\n0.000000 5.724033 5.724033\n5.724033 0.000000 5.724033\n5.724033 5.724033 0.000000\nMg Mn Ni\n12 4 8\ndirect\n0.800932 0.800932 0.199068 Mg\n0.199068 0.199068 0.800932 Mg\n0.800932 0.199068 0.800932 Mg\n0.199068 0.800932 0.199068 Mg\n0.199068 0.800932 0.800932 Mg\n0.800932 0.199068 0.199068 Mg\n0.449068 0.449068 0.050932 Mg\n0.050932 0.050932 0.449068 Mg\n0.449068 0.050932 0.449068 Mg\n0.050932 0.449068 0.050932 Mg\n0.050932 0.449068 0.449068 Mg\n0.449068 0.050932 0.050932 Mg\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.739795 0.420068 0.420068 Ni\n0.420068 0.739795 0.420068 Ni\n0.420068 0.420068 0.739795 Ni\n0.420068 0.420068 0.420068 Ni\n0.510205 0.829932 0.829932 Ni\n0.829932 0.510205 0.829932 Ni\n0.829932 0.829932 0.510205 Ni\n0.829932 0.829932 0.829932 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Ni"
],
"chemical_system": "Mg-Mn-Ni",
"density": 4.342739105608683,
"density_atomic": 0.0639845116203766,
"volume": 375.0907741922488,
"volume_molar": 9.411872666512908,
"formula_full": "Mg12 Mn4 Ni8",
"formula_reduced": "Mg3MnNi2",
"formula_anonymous": "AB2C3",
"energy": -105.73974051,
"energy_per_atom": -4.40582252125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -105.73974051,
"band_gap": 0.0,
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"total_magnetization": 13.0839609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.126000Z",
"spacegroup": 227
}
]
}