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{
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{
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{
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"structure_string": "Ce3 U1 O8\n1.0\n12.593330 -1.939187 0.000000\n12.593330 1.939187 0.000000\n12.294724 0.000000 3.345471\nCe U O\n3 1 8\ndirect\n0.249986 0.249986 0.249986 Ce\n0.500000 0.500000 0.500000 Ce\n0.750014 0.750014 0.750014 Ce\n0.000000 0.000000 0.000000 U\n0.811613 0.811613 0.811613 O\n0.057083 0.057083 0.057083 O\n0.315935 0.315935 0.315935 O\n0.564810 0.564810 0.564810 O\n0.435190 0.435190 0.435190 O\n0.684065 0.684065 0.684065 O\n0.942917 0.942917 0.942917 O\n0.188387 0.188387 0.188387 O\n",
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{
"id": "mp-1178530",
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{
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"structure_string": "Ti4 Cu4 Si4\n1.0\n3.725352 0.000000 0.000000\n0.000000 6.216107 0.000000\n0.000000 0.000000 7.173589\nTi Cu Si\n4 4 4\ndirect\n0.750000 0.478264 0.320969 Ti\n0.250000 0.021736 0.820969 Ti\n0.750000 0.978264 0.179031 Ti\n0.250000 0.521736 0.679031 Ti\n0.250000 0.650287 0.064716 Cu\n0.250000 0.150287 0.435284 Cu\n0.750000 0.849713 0.564716 Cu\n0.750000 0.349713 0.935284 Cu\n0.250000 0.265706 0.121597 Si\n0.250000 0.765706 0.378403 Si\n0.750000 0.734294 0.878403 Si\n0.750000 0.234294 0.621597 Si\n",
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{
"id": "mp-865288",
"created_at": "2022-09-04T14:40:54.510103Z",
"structure_string": "Tm1 Tl1 Rh2\n1.0\n0.000000 3.328542 3.328542\n3.328542 0.000000 3.328542\n3.328542 3.328542 0.000000\nTm Tl Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tl\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1290756",
"created_at": "2022-09-04T14:41:01.452200Z",
"structure_string": "Li6 Mn4 Sn2 O12\n1.0\n0.011743 -3.235754 5.283801\n-3.536990 -2.684665 -5.277367\n6.218696 -3.037421 -0.025738\nLi Mn Sn O\n6 4 2 12\ndirect\n0.584300 0.832262 0.333649 Li\n0.082553 0.834122 0.332685 Li\n0.247663 0.485550 0.988906 Li\n0.765824 0.533435 0.001285 Li\n0.900532 0.132311 0.664949 Li\n0.419666 0.181813 0.677291 Li\n0.498628 0.984864 0.991123 Mn\n0.167973 0.681719 0.675632 Mn\n0.995972 0.988112 0.995873 Mn\n0.670711 0.678636 0.670789 Mn\n0.833374 0.333321 0.333424 Sn\n0.333246 0.333446 0.333379 Sn\n0.885574 0.231607 0.016808 O\n0.341165 0.229595 0.013951 O\n0.325627 0.437212 0.652891 O\n0.780914 0.435100 0.650008 O\n0.554449 0.897023 0.661010 O\n0.011288 0.899166 0.659662 O\n0.655162 0.767464 0.007230 O\n0.112109 0.769686 0.005718 O\n0.202144 0.566617 0.328246 O\n0.700775 0.557953 0.312495 O\n0.965980 0.108828 0.354288 O\n0.464368 0.100158 0.338711 O\n",
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{
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"structure_string": "Ba6 As12\n1.0\n12.773208 0.000000 0.000000\n0.000000 6.685058 0.000000\n0.000000 5.039003 6.487294\nBa As\n6 12\ndirect\n0.227462 0.826598 0.820925 Ba\n0.772538 0.826598 0.320925 Ba\n0.081920 0.554467 0.452952 Ba\n0.918080 0.554467 0.952952 Ba\n0.424068 0.105681 0.250123 Ba\n0.575932 0.105681 0.750123 Ba\n0.423660 0.672327 0.158099 As\n0.576340 0.672327 0.658099 As\n0.609928 0.531076 0.211869 As\n0.390072 0.531076 0.711869 As\n0.343889 0.383987 0.502177 As\n0.656111 0.383987 0.002177 As\n0.984517 0.004610 0.991784 As\n0.015483 0.004610 0.491784 As\n0.848094 0.207211 0.463424 As\n0.151906 0.207211 0.963424 As\n0.841817 0.260144 0.749249 As\n0.158183 0.260144 0.249249 As\n",
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{
"id": "mp-1048852",
"created_at": "2022-09-04T14:40:13.284384Z",
"structure_string": "Ca2 La2 Cr4 O12\n1.0\n5.470528 0.000064 0.004563\n0.000065 5.538202 -0.000031\n-0.002531 -0.000046 7.682374\nCa La Cr O\n2 2 4 12\ndirect\n0.489614 0.457620 0.749431 Ca\n0.989621 0.042371 0.249400 Ca\n0.007823 0.967667 0.750298 La\n0.507823 0.532339 0.250297 La\n0.000243 0.499614 0.999513 Cr\n0.000420 0.500213 0.500799 Cr\n0.500248 0.000400 0.499510 Cr\n0.500403 0.999785 0.000797 Cr\n0.072091 0.479202 0.244756 O\n0.572129 0.020834 0.744766 O\n0.419123 0.982511 0.255819 O\n0.919140 0.517435 0.755830 O\n0.212754 0.218287 0.961452 O\n0.221354 0.213822 0.538395 O\n0.712774 0.281708 0.461464 O\n0.721325 0.286178 0.038402 O\n0.282903 0.708220 0.958117 O\n0.293656 0.714746 0.541408 O\n0.782895 0.791782 0.458130 O\n0.793659 0.785264 0.041413 O\n",
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{
"id": "mp-1175698",
"created_at": "2022-09-04T14:40:38.327610Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.960696 0.000000 0.000000\n-0.228970 9.942415 0.000000\n-0.097407 -2.986245 9.750899\nLi Mn Co O\n9 2 5 16\ndirect\n0.996298 0.252329 0.261246 Li\n0.507522 0.496883 0.728366 Li\n0.998212 0.752752 0.258721 Li\n0.492478 0.503117 0.271634 Li\n0.003702 0.747671 0.738754 Li\n0.493698 0.002918 0.261438 Li\n0.506302 0.997082 0.738562 Li\n0.001788 0.247248 0.741279 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.499487 0.263106 0.502757 Co\n0.500513 0.736894 0.497243 Co\n0.500391 0.749647 0.998606 Co\n0.000000 0.000000 0.500000 Co\n0.499609 0.250353 0.001394 Co\n0.476805 0.119841 0.110746 O\n0.000595 0.369885 0.621173 O\n0.483539 0.620261 0.108023 O\n0.012350 0.362515 0.105532 O\n0.496937 0.640824 0.620249 O\n0.012698 0.861153 0.104721 O\n0.993873 0.883761 0.616534 O\n0.489803 0.126775 0.613251 O\n0.503063 0.359176 0.379751 O\n0.987650 0.637485 0.894468 O\n0.510197 0.873225 0.386749 O\n0.999405 0.630115 0.378827 O\n0.523195 0.880159 0.889254 O\n0.006127 0.116239 0.383466 O\n0.987302 0.138847 0.895279 O\n0.516461 0.379739 0.891977 O\n",
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{
"id": "mp-1178764",
"created_at": "2022-09-04T14:41:03.822569Z",
"structure_string": "Zn1 C4 S4 N2 O12\n1.0\n9.031346 -2.333297 2.279881\n1.331786 6.727637 3.728191\n0.568504 0.893513 9.003166\nZn C S N O\n1 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.265001 0.388740 0.735916 C\n0.734999 0.611260 0.264084 C\n0.893104 0.150183 0.799625 C\n0.106896 0.849817 0.200375 C\n0.209449 0.590845 0.895935 S\n0.790551 0.409155 0.104065 S\n0.495240 0.133668 0.763535 S\n0.504760 0.866332 0.236465 S\n0.363257 0.287793 0.735185 N\n0.636743 0.712207 0.264815 N\n0.352808 0.706524 0.828772 O\n0.647192 0.293476 0.171228 O\n0.174898 0.396958 0.082841 O\n0.825102 0.603042 0.917159 O\n0.914874 0.159179 0.664666 O\n0.085126 0.840821 0.335334 O\n0.560560 0.162768 0.569980 O\n0.439440 0.837232 0.430020 O\n0.262030 0.111073 0.529416 O\n0.737970 0.888927 0.470584 O\n0.227370 0.290732 0.432452 O\n0.772630 0.709268 0.567548 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Zn",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-S-Zn",
"density": 1.4358540100015555,
"density_atomic": 0.043073703889959694,
"volume": 533.9684754939592,
"volume_molar": 13.981014438379276,
"formula_full": "Zn1 C4 S4 N2 O12",
"formula_reduced": "ZnC4S4(NO6)2",
"formula_anonymous": "AB2C4D4E12",
"energy": -138.46492071,
"energy_per_atom": -6.020213943913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.81092071,
"band_gap": 0.2328999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0032649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.388000Z",
"spacegroup": 2
}
]
}