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{
"id": "mp-979010",
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{
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{
"id": "mp-975799",
"created_at": "2022-09-04T14:44:18.123176Z",
"structure_string": "Li2 Zn6\n1.0\n2.762500 -4.784791 0.000000\n2.762500 4.784791 0.000000\n0.000000 0.000000 4.435102\nLi Zn\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.664400 0.832200 0.250000 Zn\n0.167800 0.335600 0.250000 Zn\n0.832200 0.167800 0.750000 Zn\n0.335600 0.167800 0.750000 Zn\n0.832200 0.664400 0.750000 Zn\n0.167800 0.832200 0.250000 Zn\n",
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},
{
"id": "mp-721",
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"structure_string": "Tb1 Cd1\n1.0\n3.767115 0.000000 0.000000\n0.000000 3.767115 0.000000\n0.000000 0.000000 3.767115\nTb Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Cd\n",
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"density": 8.428114775707451,
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"formula_full": "Tb1 Cd1",
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"updated_at": "2021-11-28T01:37:14.934000Z",
"spacegroup": 221
},
{
"id": "mp-1183968",
"created_at": "2022-09-04T14:44:17.549230Z",
"structure_string": "Cu3 Cl1\n1.0\n3.849421 0.000000 0.000000\n0.000000 3.849421 0.000000\n0.000000 0.000000 3.849421\nCu Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cl\n",
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"density": 6.5818220843861095,
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"updated_at": "2021-11-28T01:36:40.153000Z",
"spacegroup": 221
},
{
"id": "mp-27780",
"created_at": "2022-09-04T14:44:55.571121Z",
"structure_string": "Tc8 Cl32\n1.0\n6.151825 0.000000 0.000000\n0.000000 13.213566 0.000000\n0.000000 0.000000 15.441379\nTc Cl\n8 32\ndirect\n0.896786 0.628097 0.315783 Tc\n0.396786 0.871903 0.684217 Tc\n0.103214 0.128097 0.184217 Tc\n0.603214 0.371903 0.815783 Tc\n0.103214 0.371903 0.684217 Tc\n0.603214 0.128097 0.315783 Tc\n0.896786 0.871903 0.815783 Tc\n0.396786 0.628097 0.184217 Tc\n0.756778 0.520234 0.414650 Cl\n0.256778 0.979766 0.585350 Cl\n0.243222 0.020234 0.085350 Cl\n0.743222 0.479766 0.914650 Cl\n0.243222 0.479766 0.585350 Cl\n0.743222 0.020234 0.414650 Cl\n0.756778 0.979766 0.914650 Cl\n0.256778 0.520234 0.085350 Cl\n0.572701 0.728665 0.302661 Cl\n0.072701 0.771335 0.697339 Cl\n0.427299 0.228665 0.197339 Cl\n0.927299 0.271335 0.802661 Cl\n0.427299 0.271335 0.697339 Cl\n0.927299 0.228665 0.302661 Cl\n0.572701 0.771335 0.802661 Cl\n0.072701 0.728665 0.197339 Cl\n0.221348 0.527699 0.303062 Cl\n0.721348 0.972301 0.696938 Cl\n0.778652 0.027699 0.196938 Cl\n0.278652 0.472301 0.803062 Cl\n0.778652 0.472301 0.696938 Cl\n0.278652 0.027699 0.303062 Cl\n0.221348 0.972301 0.803062 Cl\n0.721348 0.527699 0.196938 Cl\n0.535479 0.735874 0.085029 Cl\n0.035479 0.764126 0.914971 Cl\n0.464521 0.235874 0.414971 Cl\n0.964521 0.264126 0.585029 Cl\n0.464521 0.264126 0.914971 Cl\n0.964521 0.235874 0.085029 Cl\n0.535479 0.764126 0.585029 Cl\n0.035479 0.735874 0.414971 Cl\n",
"nsites": 40,
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"elements": [
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"density": 2.538048412909393,
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},
{
"id": "mp-1075392",
"created_at": "2022-09-04T14:46:00.121818Z",
"structure_string": "Mg6 Si8\n1.0\n3.613492 0.000000 0.000000\n0.645366 7.720111 0.000000\n0.886393 1.763142 9.967756\nMg Si\n6 8\ndirect\n0.334910 0.467891 0.328458 Mg\n0.977842 0.800280 0.112191 Mg\n0.744218 0.920986 0.606772 Mg\n0.263309 0.835797 0.375474 Mg\n0.487338 0.451982 0.030688 Mg\n0.285468 0.289822 0.621057 Mg\n0.725657 0.752989 0.878786 Si\n0.758582 0.521688 0.752747 Si\n0.486931 0.152910 0.231072 Si\n0.945694 0.166002 0.385057 Si\n0.209194 0.953200 0.809389 Si\n0.780828 0.219849 0.850769 Si\n0.735980 0.593640 0.514810 Si\n0.264117 0.119714 0.002618 Si\n",
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"volume": 278.06609671683805,
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"formula_full": "Mg6 Si8",
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{
"id": "mp-1245309",
"created_at": "2022-09-04T14:46:00.156729Z",
"structure_string": "Ti68 O34\n1.0\n11.543057 0.442918 0.012085\n0.476552 10.958635 0.578111\n0.023291 0.545058 11.065886\nTi O\n68 34\ndirect\n0.173801 0.736969 0.187196 Ti\n0.706322 0.914159 0.755020 Ti\n0.822215 0.477912 0.340297 Ti\n0.902741 0.474575 0.080847 Ti\n0.034077 0.039236 0.897468 Ti\n0.668591 0.135573 0.033748 Ti\n0.063929 0.038132 0.354099 Ti\n0.274539 0.922508 0.019820 Ti\n0.285880 0.916549 0.288282 Ti\n0.465153 0.730033 0.871046 Ti\n0.956437 0.697644 0.447486 Ti\n0.437481 0.712600 0.372472 Ti\n0.422714 0.223466 0.324071 Ti\n0.046257 0.552537 0.281452 Ti\n0.241959 0.385180 0.635276 Ti\n0.447686 0.953092 0.714328 Ti\n0.439635 0.754374 0.128598 Ti\n0.215443 0.850763 0.788855 Ti\n0.819001 0.444586 0.844441 Ti\n0.865468 0.197306 0.573659 Ti\n0.846376 0.926318 0.045744 Ti\n0.439068 0.089111 0.924583 Ti\n0.953998 0.873073 0.264350 Ti\n0.266086 0.629638 0.996423 Ti\n0.011408 0.306975 0.727183 Ti\n0.699263 0.338238 0.128831 Ti\n0.621992 0.887017 -0.000036 Ti\n0.842494 0.927423 0.489648 Ti\n0.000461 0.295970 0.305296 Ti\n0.348697 0.535882 0.800811 Ti\n0.910051 0.149978 0.110366 Ti\n0.066751 0.065679 0.626045 Ti\n0.294750 0.310836 0.895423 Ti\n0.323993 0.982486 0.511326 Ti\n0.211558 0.621822 0.464914 Ti\n0.704648 0.394913 0.624739 Ti\n0.634944 0.588671 0.168140 Ti\n0.153792 0.420189 0.109215 Ti\n0.640067 0.099241 0.557161 Ti\n0.701660 0.284583 0.388694 Ti\n0.251864 0.408396 0.353368 Ti\n0.493331 0.429526 0.464952 Ti\n0.676451 0.633817 0.473917 Ti\n0.117255 0.636206 0.679902 Ti\n0.065578 0.498911 0.867142 Ti\n0.008237 0.710131 0.988296 Ti\n0.860286 0.691384 0.182965 Ti\n0.275607 0.149036 0.144347 Ti\n0.824849 0.147233 0.842814 Ti\n0.766899 0.053779 0.270679 Ti\n0.425521 0.208924 0.592232 Ti\n0.596096 0.611713 0.712155 Ti\n0.120359 0.844070 0.537494 Ti\n0.472076 0.283858 0.066650 Ti\n0.960104 0.864377 0.733400 Ti\n0.363730 0.737873 0.625987 Ti\n0.000393 0.473326 0.523668 Ti\n0.243919 0.127250 0.760001 Ti\n0.196968 0.202697 0.467832 Ti\n0.748871 0.678601 0.931344 Ti\n0.406547 0.520381 0.206270 Ti\n0.491367 0.010113 0.178113 Ti\n0.845885 0.652254 0.664461 Ti\n0.551194 0.500747 0.945832 Ti\n0.574009 0.860194 0.532734 Ti\n0.046687 0.270948 0.955500 Ti\n0.674576 0.825740 0.278623 Ti\n0.520298 0.313797 0.806442 Ti\n0.963345 0.883165 0.915733 O\n0.999819 0.309605 0.124791 O\n0.688725 0.736040 0.617375 O\n0.727411 0.497246 0.010746 O\n0.752461 0.092682 0.687188 O\n0.542743 0.439099 0.125056 O\n0.952827 0.499597 0.708904 O\n0.329606 0.972391 0.844634 O\n0.484186 0.031013 0.544704 O\n0.284243 0.568100 0.631318 O\n0.014910 0.173081 0.457841 O\n0.223726 0.547437 0.191125 O\n0.123135 0.893218 0.260078 O\n0.282414 0.798014 0.458072 O\n0.669807 0.450666 0.449117 O\n0.834745 0.303292 0.726207 O\n0.780245 0.109620 0.442929 O\n0.194931 0.270396 0.034842 O\n0.732905 0.644599 0.300012 O\n0.728445 0.003443 0.910309 O\n0.554434 0.316319 0.632859 O\n0.823444 0.773188 0.793364 O\n0.163726 0.788902 0.002361 O\n0.644811 0.437325 0.799528 O\n0.826217 0.302193 0.261721 O\n0.454299 0.915922 0.030103 O\n0.540384 0.242631 0.441417 O\n0.364376 0.544344 0.388237 O\n0.142062 0.236234 0.633857 O\n0.671898 0.973240 0.147983 O\n0.912500 0.578985 0.921488 O\n0.507834 0.661540 0.544198 O\n0.796686 0.256981 0.986883 O\n0.370525 0.064481 0.300254 O\n",
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{
"id": "mp-1039711",
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"structure_string": "Ce6 Mg6\n1.0\n5.330824 0.000000 0.000000\n0.000000 9.773167 0.000000\n0.000000 0.000000 6.075830\nCe Mg\n6 6\ndirect\n-0.000000 0.361665 0.667229 Ce\n-0.000000 0.138335 0.167229 Ce\n0.500000 -0.000000 0.339227 Ce\n-0.000000 0.861665 0.167229 Ce\n-0.000000 0.638335 0.667229 Ce\n0.500000 0.500000 0.839227 Ce\n-0.000000 -0.000000 0.669859 Mg\n0.500000 0.160364 0.828228 Mg\n0.500000 0.339636 0.328228 Mg\n-0.000000 0.500000 0.169859 Mg\n0.500000 0.660364 0.328228 Mg\n0.500000 0.839636 0.828228 Mg\n",
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{
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"structure_string": "Na3 Bi1\n1.0\n0.000000 3.852570 3.852570\n3.852570 0.000000 3.852570\n3.852570 3.852570 0.000000\nNa Bi\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n",
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{
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"density_atomic": 0.030827751070437663,
"volume": 194.62983161797075,
"volume_molar": 19.534804034975306,
"formula_full": "Eu2 Bi4",
"formula_reduced": "EuBi2",
"formula_anonymous": "AB2",
"energy": -39.85567593,
"energy_per_atom": -6.642612655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.85567593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.732681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.865000Z",
"spacegroup": 63
},
{
"id": "mp-22482",
"created_at": "2022-09-04T14:46:00.630297Z",
"structure_string": "Er1 Mn12\n1.0\n-4.152622 4.152622 2.311495\n4.152622 -4.152622 2.311495\n4.152622 4.152622 -2.311495\nEr Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.726728 0.500000 0.226728 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.362011 0.000000 0.362011 Mn\n0.000000 0.637989 0.637989 Mn\n0.000000 0.362011 0.362011 Mn\n0.637989 0.000000 0.637989 Mn\n0.273272 0.500000 0.773272 Mn\n0.500000 0.726728 0.226728 Mn\n0.500000 0.273272 0.773272 Mn\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Er",
"Mn"
],
"chemical_system": "Er-Mn",
"density": 8.608002220982467,
"density_atomic": 0.08153528652538383,
"volume": 159.44017067938796,
"volume_molar": 7.385931927920764,
"formula_full": "Er1 Mn12",
"formula_reduced": "ErMn12",
"formula_anonymous": "AB12",
"energy": -114.64235842,
"energy_per_atom": -8.818642955384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.64235842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8217963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.277000Z",
"spacegroup": 139
}
]
}