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{
"id": "mp-1212634",
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"structure_string": "Er4 Te4 As4\n1.0\n4.054243 0.000000 0.000000\n0.000000 7.508536 0.000000\n0.000000 0.000000 9.862108\nEr Te As\n4 4 4\ndirect\n0.250000 0.731771 0.841073 Er\n0.750000 0.268229 0.158927 Er\n0.750000 0.768229 0.341073 Er\n0.250000 0.231771 0.658927 Er\n0.250000 0.584576 0.148057 Te\n0.750000 0.415424 0.851943 Te\n0.750000 0.915424 0.648057 Te\n0.250000 0.084576 0.351943 Te\n0.250000 0.598563 0.540001 As\n0.750000 0.401437 0.459999 As\n0.750000 0.901437 0.040001 As\n0.250000 0.098563 0.959999 As\n",
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{
"id": "mp-1207993",
"created_at": "2022-09-04T14:47:09.879084Z",
"structure_string": "Tm10 Ga6\n1.0\n7.359445 4.249757 0.000000\n-7.359445 4.249757 0.000000\n0.000000 0.186038 6.399415\nTm Ga\n10 6\ndirect\n0.852819 0.147181 0.500000 Tm\n0.147181 0.852819 0.500000 Tm\n0.817190 0.182810 0.000000 Tm\n0.182810 0.817190 0.000000 Tm\n0.501840 0.743566 0.262377 Tm\n0.498160 0.256434 0.737623 Tm\n0.256434 0.498160 0.737623 Tm\n0.743566 0.501840 0.262377 Tm\n0.265817 0.265817 0.229067 Tm\n0.734183 0.734183 0.770933 Tm\n0.904832 0.904832 0.192613 Ga\n0.095168 0.095168 0.807387 Ga\n0.500534 0.097082 0.285718 Ga\n0.499466 0.902918 0.714282 Ga\n0.902918 0.499466 0.714282 Ga\n0.097082 0.500534 0.285718 Ga\n",
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{
"id": "mp-1220423",
"created_at": "2022-09-04T14:39:29.697261Z",
"structure_string": "Nb6 Tl1 Te8\n1.0\n5.423263 -9.393367 0.000000\n5.423263 9.393367 0.000000\n0.000000 0.000000 3.683552\nNb Tl Te\n6 1 8\ndirect\n0.101270 0.612765 0.250293 Nb\n0.511495 0.898730 0.250293 Nb\n0.387235 0.488505 0.250293 Nb\n0.898730 0.387235 0.749707 Nb\n0.488505 0.101270 0.749707 Nb\n0.612765 0.511495 0.749707 Nb\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.250218 Te\n0.333333 0.666667 0.749782 Te\n0.273063 0.936053 0.248071 Te\n0.662991 0.726937 0.248071 Te\n0.063947 0.337009 0.248071 Te\n0.726937 0.063947 0.751929 Te\n0.337009 0.273063 0.751929 Te\n0.936053 0.662991 0.751929 Te\n",
"nsites": 15,
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"density": 7.887320702632864,
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"formula_full": "Nb6 Tl1 Te8",
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},
{
"id": "mp-20353",
"created_at": "2022-09-04T14:39:15.232411Z",
"structure_string": "Gd2 Ga2\n1.0\n2.180030 -5.540827 0.000000\n2.180030 5.540827 0.000000\n0.000000 0.000000 4.142712\nGd Ga\n2 2\ndirect\n0.859363 0.140637 0.750000 Gd\n0.140637 0.859363 0.250000 Gd\n0.573021 0.426979 0.750000 Ga\n0.426979 0.573021 0.250000 Ga\n",
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"formula_full": "Gd2 Ga2",
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{
"id": "mp-1025207",
"created_at": "2022-09-04T14:47:33.796544Z",
"structure_string": "Ti1 Cr2 Te4\n1.0\n1.979571 7.143380 0.000000\n-1.979571 7.143380 0.000000\n0.000000 3.427889 6.192869\nTi Cr Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.741210 0.741210 0.275526 Cr\n0.258790 0.258790 0.724474 Cr\n0.877627 0.877627 0.448690 Te\n0.122373 0.122373 0.551310 Te\n0.633934 0.633934 0.030580 Te\n0.366066 0.366066 0.969420 Te\n",
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"elements": [
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"density": 6.278853819616451,
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"formula_full": "Ti1 Cr2 Te4",
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"spacegroup": 12
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{
"id": "mp-1215990",
"created_at": "2022-09-04T14:47:59.009859Z",
"structure_string": "Zn12 S10 Cl4\n1.0\n0.000000 8.519630 0.000000\n-0.005020 0.000000 7.739553\n9.866098 4.259815 -0.085672\nZn S Cl\n12 10 4\ndirect\n0.815175 0.998342 0.998084 Zn\n0.263720 0.976848 0.048699 Zn\n0.813259 0.501658 0.001916 Zn\n0.312419 0.523152 0.951301 Zn\n0.485360 0.758075 0.322459 Zn\n0.195901 0.172065 0.368691 Zn\n0.564592 0.327935 0.631309 Zn\n0.807819 0.741925 0.677541 Zn\n0.799652 0.992025 0.348945 Zn\n0.751097 0.496965 0.369682 Zn\n0.120779 0.003035 0.630318 Zn\n0.148597 0.507975 0.651055 Zn\n0.228939 0.753917 0.509711 S\n0.276785 0.248462 0.531474 S\n0.808258 0.251538 0.468526 S\n0.738649 0.746083 0.490289 S\n0.632801 0.004706 0.221161 S\n0.102908 0.975037 0.268769 S\n0.617141 0.500082 0.222177 S\n0.839319 0.999918 0.777823 S\n0.371677 0.524963 0.731231 S\n0.853962 0.495294 0.778839 S\n0.989228 0.250000 0.000000 Cl\n0.067085 0.750000 0.000000 Cl\n0.464265 0.750000 0.000000 Cl\n0.406013 0.250000 0.000000 Cl\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Zn12 S10 Cl4",
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"spacegroup": 5
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{
"id": "mp-686346",
"created_at": "2022-09-04T14:46:30.050418Z",
"structure_string": "Ca17 Y14 S38\n1.0\n2.007573 6.616311 0.000000\n-2.007573 6.616311 0.000000\n0.000000 4.930383 64.989609\nCa Y S\n17 14 38\ndirect\n0.004657 0.004657 0.999913 Ca\n0.789735 0.789735 0.578761 Ca\n0.263236 0.263236 0.526061 Ca\n0.474183 0.474183 0.447496 Ca\n0.947568 0.947568 0.394603 Ca\n0.420238 0.420238 0.342425 Ca\n0.631353 0.631353 0.262477 Ca\n0.895521 0.895521 0.289309 Ca\n0.105463 0.105463 0.209748 Ca\n0.368775 0.368775 0.236128 Ca\n0.579172 0.579172 0.157085 Ca\n0.842316 0.842316 0.183407 Ca\n0.052975 0.052975 0.104512 Ca\n0.316042 0.316042 0.130814 Ca\n0.526702 0.526702 0.052062 Ca\n0.789609 0.789609 0.078237 Ca\n0.262392 0.262392 0.024610 Ca\n0.473312 0.473312 0.947645 Y\n0.947770 0.947770 0.894737 Y\n0.894682 0.894682 0.789456 Y\n0.421059 0.421059 0.842150 Y\n0.368951 0.368951 0.736522 Y\n0.311380 0.311380 0.635175 Y\n0.840946 0.840946 0.686476 Y\n0.051717 0.051717 0.607275 Y\n0.527745 0.527745 0.551499 Y\n0.735239 0.735239 0.474235 Y\n0.000946 0.000946 0.499776 Y\n0.209943 0.209943 0.421048 Y\n0.158142 0.158142 0.316556 Y\n0.684315 0.684315 0.368582 Y\n0.376657 0.376657 0.985769 S\n0.856754 0.856754 0.933695 S\n0.091946 0.091946 0.959588 S\n0.330912 0.330912 0.881235 S\n0.563597 0.563597 0.908306 S\n0.804560 0.804560 0.828518 S\n0.037744 0.037744 0.855706 S\n0.278612 0.278612 0.775829 S\n0.511606 0.511606 0.803216 S\n0.750528 0.750528 0.723471 S\n0.984458 0.984458 0.750679 S\n0.223781 0.223781 0.669337 S\n0.458813 0.458813 0.697268 S\n0.684170 0.684170 0.616686 S\n0.941821 0.941821 0.641647 S\n0.153413 0.153413 0.565853 S\n0.427555 0.427555 0.591240 S\n0.630565 0.630565 0.513043 S\n0.896760 0.896760 0.539301 S\n0.107004 0.107004 0.460467 S\n0.368851 0.368851 0.486744 S\n0.581024 0.581024 0.407868 S\n0.839255 0.839255 0.434435 S\n0.054976 0.054976 0.355240 S\n0.313161 0.313161 0.381916 S\n0.529604 0.529604 0.303350 S\n0.787145 0.787145 0.329114 S\n0.998962 0.998962 0.250909 S\n0.260968 0.260968 0.277752 S\n0.473256 0.473256 0.198297 S\n0.736738 0.736738 0.224616 S\n0.947005 0.947005 0.145645 S\n0.210292 0.210292 0.171982 S\n0.420728 0.420728 0.092815 S\n0.684051 0.684051 0.119260 S\n0.893332 0.893332 0.039655 S\n0.158162 0.158162 0.066305 S\n0.629885 0.629885 0.013944 S\n",
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{
"id": "mp-1232131",
"created_at": "2022-09-04T14:43:03.402602Z",
"structure_string": "Dy4 Mg2 S8\n1.0\n0.000000 5.595087 5.595087\n5.595087 0.000000 5.595087\n5.595087 5.595087 0.000000\nDy Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.125000 0.125000 Dy\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.879711 0.879711 0.879711 S\n0.360866 0.879711 0.879711 S\n0.879711 0.360866 0.879711 S\n0.879711 0.879711 0.360866 S\n0.370289 0.370289 0.889134 S\n0.370289 0.889134 0.370289 S\n0.889134 0.370289 0.370289 S\n0.370289 0.370289 0.370289 S\n",
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{
"id": "mp-619791",
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"structure_string": "La10 C4 Cl18\n1.0\n8.704042 0.000000 0.000000\n4.197459 7.683524 0.000000\n0.907168 0.700972 11.972880\nLa C Cl\n10 4 18\ndirect\n0.873555 0.731898 0.729566 La\n0.126445 0.268102 0.270434 La\n0.206201 0.680616 0.492677 La\n0.388760 0.401869 0.781897 La\n0.793799 0.319384 0.507323 La\n0.895856 0.297319 0.993170 La\n0.611240 0.598131 0.218103 La\n0.767425 0.081368 0.256657 La\n0.232575 0.918632 0.743343 La\n0.104144 0.702681 0.006830 La\n0.856116 0.305092 0.188049 C\n0.826442 0.314737 0.310882 C\n0.173558 0.685263 0.689118 C\n0.143884 0.694908 0.811951 C\n0.487901 0.986617 0.230441 Cl\n0.512099 0.013383 0.769559 Cl\n0.779501 0.040295 0.020851 Cl\n0.541117 0.676840 0.449630 Cl\n0.458883 0.323160 0.550370 Cl\n0.220499 0.959705 0.979149 Cl\n0.391376 0.417091 0.274766 Cl\n0.080574 0.337454 0.768689 Cl\n0.173298 0.053037 0.506039 Cl\n0.500000 0.500000 0.000000 Cl\n0.840633 0.128007 0.743524 Cl\n0.159367 0.871993 0.256476 Cl\n0.826702 0.946963 0.493961 Cl\n0.608624 0.582909 0.725234 Cl\n0.784148 0.669129 0.969071 Cl\n0.000000 0.500000 0.500000 Cl\n0.919426 0.662546 0.231311 Cl\n0.215852 0.330871 0.030929 Cl\n",
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{
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"structure_string": "Yb8 As6\n1.0\n-4.440857 4.440857 4.440857\n4.440857 -4.440857 4.440857\n4.440857 4.440857 -4.440857\nYb As\n8 6\ndirect\n0.143799 0.500000 0.000000 Yb\n0.500000 0.000000 0.643799 Yb\n0.356201 0.356201 0.356201 Yb\n0.000000 0.143799 0.500000 Yb\n0.856201 0.856201 0.856201 Yb\n0.000000 0.643799 0.500000 Yb\n0.643799 0.500000 0.000000 Yb\n0.500000 0.000000 0.143799 Yb\n0.875000 0.250000 0.125000 As\n0.125000 0.875000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.250000 0.125000 0.875000 As\n0.750000 0.375000 0.625000 As\n0.625000 0.750000 0.375000 As\n",
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{
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{
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"structure_string": "Ce1 Sm1 Zn2\n1.0\n0.000000 3.685335 3.685335\n3.685335 0.000000 3.685335\n3.685335 3.685335 0.000000\nCe Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"elements": [
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],
"chemical_system": "Ce-Sm-Zn",
"density": 6.988330897921372,
"density_atomic": 0.039957571063706836,
"volume": 100.10618497361993,
"volume_molar": 15.071338421443405,
"formula_full": "Ce1 Sm1 Zn2",
"formula_reduced": "CeSmZn2",
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]
}