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{
"id": "mp-558194",
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{
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},
{
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},
{
"id": "mp-1074141",
"created_at": "2022-09-04T14:40:35.861399Z",
"structure_string": "Mg8 Si14\n1.0\n3.979462 0.000000 0.000000\n0.000000 6.723495 0.000000\n0.000000 0.591654 14.610104\nMg Si\n8 14\ndirect\n0.500000 0.936644 0.933986 Mg\n0.500000 0.658985 0.504377 Mg\n0.000000 0.832962 0.349549 Mg\n0.000000 0.464885 0.656389 Mg\n0.500000 0.451959 0.838016 Mg\n0.000000 0.463059 0.188395 Mg\n0.000000 0.349016 0.418926 Mg\n0.000000 0.966815 0.578812 Mg\n0.000000 0.618323 0.961037 Si\n0.000000 0.248937 0.964241 Si\n0.500000 0.217311 0.074170 Si\n0.500000 0.593086 0.059558 Si\n0.500000 0.273709 0.556926 Si\n0.500000 0.041380 0.436720 Si\n0.500000 0.801561 0.188937 Si\n0.000000 0.137971 0.806069 Si\n0.500000 0.757533 0.692570 Si\n0.000000 0.050088 0.182516 Si\n0.500000 0.549706 0.318243 Si\n0.000000 0.767324 0.804536 Si\n0.500000 0.119925 0.706516 Si\n0.500000 0.195149 0.283063 Si\n",
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"formula_full": "Mg8 Si14",
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},
{
"id": "mp-1185535",
"created_at": "2022-09-04T14:40:41.133490Z",
"structure_string": "Cs2 O3\n1.0\n4.641988 0.000000 0.000000\n0.000000 4.641988 0.000000\n0.000000 0.000000 4.641988\nCs O\n2 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1219474",
"created_at": "2022-09-04T14:40:39.619401Z",
"structure_string": "Sb3 Au1\n1.0\n3.063195 0.000000 0.000000\n0.000000 3.063195 0.000000\n0.000000 0.000000 11.815135\nSb Au\n3 1\ndirect\n0.000000 0.000000 0.231221 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.768779 Sb\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-865082",
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"structure_string": "Na1 Ca1 Au2\n1.0\n0.000000 3.593181 3.593181\n3.593181 0.000000 3.593181\n3.593181 3.593181 0.000000\nNa Ca Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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"structure_string": "Ho7 In1 Co4 Ge12\n1.0\n10.380630 0.000000 0.000000\n0.000000 10.380630 0.000000\n0.000000 0.000000 4.176620\nHo In Co Ge\n7 1 4 12\ndirect\n0.674803 0.677651 0.500000 Ho\n0.322349 0.674803 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.325197 0.322349 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.677651 0.325197 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 In\n0.117696 0.278536 0.000000 Co\n0.721464 0.117696 0.000000 Co\n0.882304 0.721464 0.000000 Co\n0.278536 0.882304 0.000000 Co\n0.486432 0.787774 0.000000 Ge\n0.787774 0.513568 0.000000 Ge\n0.513568 0.212226 0.000000 Ge\n0.065366 0.194393 0.500000 Ge\n0.887232 0.285076 0.000000 Ge\n0.714924 0.887232 0.000000 Ge\n0.934634 0.805607 0.500000 Ge\n0.805607 0.065366 0.500000 Ge\n0.112768 0.714924 0.000000 Ge\n0.194393 0.934634 0.500000 Ge\n0.285076 0.112768 0.000000 Ge\n0.212226 0.486432 0.000000 Ge\n",
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{
"id": "mp-1217029",
"created_at": "2022-09-04T14:40:39.649675Z",
"structure_string": "Tl8 Cu24 Te16\n1.0\n8.571072 0.000000 0.000000\n0.000000 8.570503 0.000000\n0.000000 8.551840 14.445588\nTl Cu Te\n8 24 16\ndirect\n0.751626 0.247406 0.001241 Tl\n0.248374 0.247406 0.501241 Tl\n0.246270 0.748045 0.001267 Tl\n0.753730 0.748045 0.501267 Tl\n0.754141 0.998590 0.248723 Tl\n0.245859 0.998590 0.748723 Tl\n0.246402 0.504962 0.248661 Tl\n0.753598 0.504962 0.748661 Tl\n0.869403 0.442789 0.424472 Cu\n0.130597 0.442789 0.924472 Cu\n0.365209 0.208350 0.924016 Cu\n0.634791 0.208350 0.424016 Cu\n0.127343 0.563013 0.572903 Cu\n0.872657 0.563013 0.072903 Cu\n0.637821 0.792631 0.078367 Cu\n0.362179 0.792631 0.578367 Cu\n0.623584 0.658242 0.966928 Cu\n0.376416 0.658242 0.466928 Cu\n0.126639 0.908160 0.467160 Cu\n0.873361 0.908160 0.967160 Cu\n0.373072 0.341816 0.031973 Cu\n0.626928 0.341816 0.531973 Cu\n0.874844 0.087729 0.538284 Cu\n0.125156 0.087729 0.038284 Cu\n0.753145 0.503153 0.247851 Cu\n0.246855 0.503153 0.747851 Cu\n0.624576 0.170788 0.704908 Cu\n0.375424 0.170788 0.204908 Cu\n0.878616 0.065535 0.792787 Cu\n0.121384 0.065535 0.292787 Cu\n0.358837 0.828783 0.292297 Cu\n0.641163 0.828783 0.792297 Cu\n0.416734 0.032392 0.383701 Te\n0.583266 0.032392 0.883701 Te\n0.913973 0.703718 0.881869 Te\n0.086027 0.703718 0.381869 Te\n0.587058 0.963869 0.616688 Te\n0.412942 0.963869 0.116688 Te\n0.081571 0.294578 0.118103 Te\n0.918429 0.294578 0.618103 Te\n0.576384 0.436258 0.140474 Te\n0.423616 0.436258 0.640474 Te\n0.068073 0.791824 0.640809 Te\n0.931927 0.791824 0.140809 Te\n0.423171 0.566607 0.858622 Te\n0.576829 0.566607 0.358622 Te\n0.925539 0.216761 0.359895 Te\n0.074461 0.216761 0.859895 Te\n",
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{
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"structure_string": "Nd3 Cu4 P4 O2\n1.0\n-1.995358 1.995359 13.270785\n1.995358 -1.995359 13.270785\n1.995359 1.995359 -13.270785\nNd Cu P O\n3 4 4 2\ndirect\n0.295212 0.295212 0.000000 Nd\n0.704788 0.704788 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.594056 0.094056 0.500000 Cu\n0.405944 0.905944 0.500000 Cu\n0.094056 0.594056 0.500000 Cu\n0.905944 0.405944 0.500000 Cu\n0.458027 0.458027 0.000000 P\n0.541973 0.541973 0.000000 P\n0.140721 0.140721 0.000000 P\n0.859279 0.859279 0.000000 P\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Zn22 S22\n1.0\n1.926643 -3.337044 0.000000\n1.926643 3.337044 0.000000\n0.000000 0.000000 69.249302\nZn S\n22 22\ndirect\n0.000000 0.000000 0.363601 Zn\n0.000000 0.000000 0.636396 Zn\n0.333333 0.666667 0.863619 Zn\n0.666667 0.333333 0.318169 Zn\n0.666667 0.333333 0.954516 Zn\n0.666667 0.333333 0.045479 Zn\n0.333333 0.666667 0.545468 Zn\n0.333333 0.666667 0.272719 Zn\n0.333333 0.666667 0.136396 Zn\n0.000000 0.000000 0.909096 Zn\n0.666667 0.333333 0.727292 Zn\n0.666667 0.333333 0.590904 Zn\n0.666667 0.333333 0.181821 Zn\n0.333333 0.666667 0.681821 Zn\n0.000000 0.000000 0.090904 Zn\n0.333333 0.666667 0.409095 Zn\n0.000000 0.000000 0.772717 Zn\n0.666667 0.333333 0.454520 Zn\n0.333333 0.666667 0.999996 Zn\n0.000000 0.000000 0.227296 Zn\n0.666667 0.333333 0.818206 Zn\n0.000000 0.000000 0.499999 Zn\n0.666667 0.333333 0.761351 S\n0.333333 0.666667 0.897706 S\n0.333333 0.666667 0.306799 S\n0.666667 0.333333 0.079536 S\n0.000000 0.000000 0.534093 S\n0.666667 0.333333 0.852277 S\n0.666667 0.333333 0.488606 S\n0.000000 0.000000 0.943177 S\n0.000000 0.000000 0.261378 S\n0.000000 0.000000 0.125001 S\n0.333333 0.666667 0.170475 S\n0.000000 0.000000 0.670473 S\n0.000000 0.000000 0.397699 S\n0.666667 0.333333 0.352238 S\n0.333333 0.666667 0.579536 S\n0.666667 0.333333 0.215907 S\n0.666667 0.333333 0.988581 S\n0.333333 0.666667 0.443178 S\n0.333333 0.666667 0.715907 S\n0.333333 0.666667 0.034117 S\n0.000000 0.000000 0.806831 S\n0.666667 0.333333 0.625001 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
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],
"chemical_system": "S-Zn",
"density": 3.9990053838595383,
"density_atomic": 0.049413327307635674,
"volume": 890.4480308736634,
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"formula_full": "Zn22 S22",
"formula_reduced": "ZnS",
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"total_magnetization": 3.98e-05,
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"updated_at": "2021-11-28T01:35:06.531000Z",
"spacegroup": 156
},
{
"id": "mp-767208",
"created_at": "2022-09-04T14:40:35.894493Z",
"structure_string": "Sb17 S27\n1.0\n8.776095 0.000000 0.000000\n-1.008044 8.733113 0.000000\n-1.444706 -3.833188 14.831367\nSb S\n17 27\ndirect\n0.619182 0.336424 0.922354 Sb\n0.121297 0.597355 0.611921 Sb\n0.879379 0.008646 0.801435 Sb\n0.544288 0.054045 0.391194 Sb\n0.052416 0.329313 0.065930 Sb\n0.808072 0.282877 0.611554 Sb\n0.280489 0.997787 0.922505 Sb\n0.526633 0.657974 0.801357 Sb\n0.473893 0.320976 0.194044 Sb\n0.711903 0.999556 0.069066 Sb\n0.212819 0.718875 0.392040 Sb\n0.954813 0.666198 0.929520 Sb\n0.449403 0.952875 0.608135 Sb\n0.139676 0.994074 0.196272 Sb\n0.875562 0.385532 0.388515 Sb\n0.380769 0.657868 0.066126 Sb\n0.802627 0.656855 0.196938 Sb\n0.155290 0.016082 0.774343 S\n0.096882 0.334145 0.650506 S\n0.220094 0.018045 0.355458 S\n0.562679 0.023182 0.875601 S\n0.171269 0.304559 0.222675 S\n0.180080 0.464873 0.460327 S\n0.481945 0.200068 0.538038 S\n0.503104 0.365326 0.774492 S\n0.237082 0.690367 0.882870 S\n0.098104 0.647403 0.121968 S\n0.843260 0.128018 0.459858 S\n0.438523 0.642014 0.642787 S\n0.556126 0.350004 0.356987 S\n0.157783 0.876077 0.537716 S\n0.899723 0.354313 0.881973 S\n0.323658 0.346142 0.005533 S\n0.761456 0.316838 0.127991 S\n0.507167 0.638808 0.223687 S\n0.513287 0.795962 0.463965 S\n0.819203 0.536774 0.536729 S\n0.826703 0.694690 0.775859 S\n0.432247 0.986720 0.127203 S\n0.786530 0.989323 0.642813 S\n0.887957 0.683679 0.357726 S\n0.665937 0.671898 0.001434 S\n0.838219 0.972140 0.222448 S\n0.995144 0.001636 0.000927 S\n",
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"elements": [
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"volume": 1136.714963493589,
"volume_molar": 15.557857986719672,
"formula_full": "Sb17 S27",
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"updated_at": "2021-11-28T01:35:02.663000Z",
"spacegroup": 1
}
]
}