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{
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{
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{
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"structure_string": "W2 S4\n1.0\n1.595366 -2.763254 0.000000\n1.595366 2.763254 0.000000\n0.000000 0.000000 24.202402\nW S\n2 4\ndirect\n0.333333 0.666667 0.646705 W\n0.666667 0.333333 0.353295 W\n0.333333 0.666667 0.288301 S\n0.666667 0.333333 0.581710 S\n0.333333 0.666667 0.418290 S\n0.666667 0.333333 0.711699 S\n",
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},
{
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"structure_string": "Rb6 In2 O6\n1.0\n6.057445 3.869080 0.000000\n-6.057445 3.869080 0.000000\n0.000000 1.331261 6.971361\nRb In O\n6 2 6\ndirect\n0.630534 0.630534 0.649177 Rb\n0.194206 0.805794 0.500000 Rb\n0.805794 0.194206 0.500000 Rb\n0.740014 0.259986 0.000000 Rb\n0.259986 0.740014 0.000000 Rb\n0.369466 0.369466 0.350823 Rb\n0.824524 0.824524 0.147688 In\n0.175476 0.175476 0.852312 In\n0.899757 0.899757 0.840053 O\n0.841337 0.558485 0.270406 O\n0.558485 0.841337 0.270406 O\n0.158663 0.441515 0.729594 O\n0.441515 0.158663 0.729594 O\n0.100243 0.100243 0.159947 O\n",
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{
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"structure_string": "Pb2 Br2 F1\n1.0\n3.934275 0.000000 0.000000\n0.000000 3.934275 0.000000\n0.000000 0.000000 14.325575\nPb Br F\n2 2 1\ndirect\n0.500000 0.500000 0.169288 Pb\n0.500000 0.500000 0.830712 Pb\n0.500000 0.500000 0.645772 Br\n0.500000 0.500000 0.354228 Br\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-645299",
"created_at": "2022-09-04T14:40:59.839169Z",
"structure_string": "Cs4 Mo4 O22\n1.0\n-7.927291 0.000000 0.000000\n-1.343784 -8.815620 0.000000\n3.382270 3.376881 7.730047\nCs Mo O\n4 4 22\ndirect\n0.273774 0.577705 0.845631 Cs\n0.682637 0.864705 0.726892 Cs\n0.317363 0.135295 0.273108 Cs\n0.726226 0.422295 0.154369 Cs\n0.789505 0.375504 0.686178 Mo\n0.210495 0.624496 0.313822 Mo\n0.836704 0.919463 0.262894 Mo\n0.163296 0.080537 0.737106 Mo\n0.623122 0.838601 0.121414 O\n0.554446 0.313812 0.677738 O\n0.656120 0.431957 0.484226 O\n0.044649 0.065601 0.886037 O\n0.873912 0.093254 0.196495 O\n0.171687 0.432323 0.143846 O\n0.963855 0.717045 0.253943 O\n0.445554 0.686188 0.322262 O\n0.036145 0.282955 0.746057 O\n0.844193 0.961138 0.504473 O\n0.754630 0.096514 0.451486 O\n0.146497 0.580941 0.484334 O\n0.343880 0.568043 0.515774 O\n0.155807 0.038862 0.495527 O\n0.376878 0.161399 0.878586 O\n0.955351 0.934399 0.113963 O\n0.853503 0.419059 0.515666 O\n0.245370 0.903486 0.548514 O\n0.828313 0.567677 0.856154 O\n0.708763 0.237971 0.773410 O\n0.126088 0.906746 0.803505 O\n0.291237 0.762029 0.226590 O\n",
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"formula_full": "Cs4 Mo4 O22",
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},
{
"id": "mp-676561",
"created_at": "2022-09-04T14:43:10.384916Z",
"structure_string": "Ag3 S1 I1\n1.0\n3.503629 -3.565808 0.000000\n3.503629 3.565808 0.000000\n-0.125461 0.000000 4.997466\nAg S I\n3 1 1\ndirect\n0.921966 0.078034 0.500000 Ag\n0.500000 0.921966 0.078034 Ag\n0.078034 0.500000 0.921966 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 I\n",
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{
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"structure_string": "Zn1 Cu1 Pt2\n1.0\n0.000000 3.047698 3.047698\n3.047698 0.000000 3.047698\n3.047698 3.047698 0.000000\nZn Cu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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"structure_string": "Yb2 Hg1 Ge1\n1.0\n0.000000 3.661865 3.661865\n3.661865 0.000000 3.661865\n3.661865 3.661865 0.000000\nYb Hg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
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{
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"structure_string": "H12 N4\n1.0\n5.337411 0.000000 0.000000\n0.000000 5.337411 0.000000\n0.000000 0.000000 5.337411\nH N\n12 4\ndirect\n0.026403 0.504966 0.297241 H\n0.995034 0.702759 0.526403 H\n0.202759 0.973597 0.004966 H\n0.297241 0.026403 0.504966 H\n0.504966 0.297241 0.026403 H\n0.473597 0.495034 0.797241 H\n0.526403 0.995034 0.702759 H\n0.495034 0.797241 0.473597 H\n0.702759 0.526403 0.995034 H\n0.797241 0.473597 0.495034 H\n0.004966 0.202759 0.973597 H\n0.973597 0.004966 0.202759 H\n0.104725 0.104725 0.104725 N\n0.395275 0.895275 0.604725 N\n0.604725 0.395275 0.895275 N\n0.895275 0.604725 0.395275 N\n",
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{
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"structure_string": "Rb4 Ag16 I20\n1.0\n11.690494 0.000000 0.000000\n0.089588 11.747528 0.000000\n0.205860 0.307833 11.936768\nRb Ag I\n4 16 20\ndirect\n0.857586 0.835919 0.373105 Rb\n0.425994 0.634590 0.645626 Rb\n0.154769 0.417297 0.110701 Rb\n0.636626 0.120943 0.879665 Rb\n0.616088 0.739160 0.975377 Ag\n0.976292 0.656761 0.815314 Ag\n0.715126 0.570590 0.140187 Ag\n0.757795 0.332056 0.524536 Ag\n0.515921 0.294256 0.474611 Ag\n0.963663 0.414403 0.741813 Ag\n0.477648 0.313908 0.227461 Ag\n0.012986 0.229649 0.539208 Ag\n0.269126 0.220318 0.443325 Ag\n0.991372 0.152196 0.803322 Ag\n0.548061 0.058403 0.241141 Ag\n0.240978 0.002308 0.576945 Ag\n0.227040 0.979283 0.826315 Ag\n0.290515 0.004193 0.313941 Ag\n0.997227 0.897376 0.724897 Ag\n0.243068 0.960502 0.072260 Ag\n0.029083 0.949619 0.958197 I\n0.689184 0.920682 0.112113 I\n0.441421 0.881770 0.827660 I\n0.130470 0.801126 0.555825 I\n0.292869 0.789587 0.223515 I\n0.770679 0.749735 0.777855 I\n0.603403 0.691294 0.415634 I\n0.934359 0.612161 0.183130 I\n0.173304 0.538425 0.826255 I\n0.522314 0.518522 0.031865 I\n0.958034 0.463313 0.514960 I\n0.335652 0.440748 0.377190 I\n0.583704 0.361424 0.686988 I\n0.884267 0.313611 0.939096 I\n0.704458 0.261266 0.297465 I\n0.218461 0.205512 0.700593 I\n0.372278 0.170748 0.070666 I\n0.079889 0.134672 0.322244 I\n0.843877 0.072692 0.624726 I\n0.469216 0.042682 0.472875 I\n",
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{
"id": "mp-1220707",
"created_at": "2022-09-04T14:39:49.886868Z",
"structure_string": "Na2 Zn4 Cd2 F14\n1.0\n-3.680310 3.734696 5.261147\n3.680310 -3.734696 5.261147\n3.680310 3.734696 -5.261147\nNa Zn Cd F\n2 4 2 14\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.332550 0.591980 0.170109 F\n0.921871 0.162441 0.329891 F\n0.327772 0.577772 0.750000 F\n0.913196 0.163196 0.750000 F\n0.332550 0.162441 0.740570 F\n0.921871 0.591980 0.759430 F\n0.667450 0.408020 0.829891 F\n0.078129 0.837559 0.670109 F\n0.672228 0.422228 0.250000 F\n0.086804 0.836804 0.250000 F\n0.667450 0.837559 0.259430 F\n0.078129 0.408020 0.240570 F\n0.633392 0.883392 0.750000 F\n0.366608 0.116608 0.250000 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Cd",
"F"
],
"chemical_system": "Cd-F-Na-Zn",
"density": 4.58350594235047,
"density_atomic": 0.07605759609370162,
"volume": 289.2544746338865,
"volume_molar": 7.917868916841427,
"formula_full": "Na2 Zn4 Cd2 F14",
"formula_reduced": "NaZn2CdF7",
"formula_anonymous": "ABC2D7",
"energy": -94.40405479,
"energy_per_atom": -4.2910933995454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.93605479,
"band_gap": 2.8046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.655000Z",
"spacegroup": 74
}
]
}