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{
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{
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"structure_string": "Sm1 In1 Cu2\n1.0\n0.000000 3.361183 3.361183\n3.361183 0.000000 3.361183\n3.361183 3.361183 0.000000\nSm In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
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{
"id": "mp-1078683",
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"structure_string": "U3 In3 Pd3\n1.0\n3.744335 -6.485378 0.000000\n3.744335 6.485378 0.000000\n0.000000 0.000000 4.120292\nU In Pd\n3 3 3\ndirect\n0.419828 0.419828 0.000000 U\n0.580172 0.000000 0.000000 U\n0.000000 0.580172 0.000000 U\n0.751386 0.751386 0.500000 In\n0.248614 0.000000 0.500000 In\n0.000000 0.248614 0.500000 In\n0.666667 0.333333 0.500000 Pd\n0.333333 0.666667 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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},
{
"id": "mp-1239163",
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"structure_string": "Ta1 Cr3 Cu2 S8\n1.0\n-3.493915 -6.051695 -0.000070\n-5.148722 2.972634 0.169348\n0.147925 -0.085512 -5.864202\nTa Cr Cu S\n1 3 2 8\ndirect\n0.500000 0.000000 0.500000 Ta\n0.248502 0.499989 0.500002 Cr\n0.751498 0.500011 0.499998 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000002 0.321834 0.280223 S\n0.500011 0.327563 0.263158 S\n0.245709 0.820092 0.256697 S\n0.754299 0.820081 0.256715 S\n0.245701 0.179919 0.743285 S\n0.754291 0.179908 0.743303 S\n0.499989 0.672437 0.736842 S\n0.999998 0.678166 0.719777 S\n",
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"density": 4.91528767747404,
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"formula_full": "Ta1 Cr3 Cu2 S8",
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{
"id": "mp-24308",
"created_at": "2022-09-04T14:41:16.204993Z",
"structure_string": "Al4 Si4 H36 C12 Cl8 O4\n1.0\n9.429650 0.000000 0.000000\n0.000000 7.074206 0.000000\n0.000000 3.970709 15.169393\nAl Si H C Cl O\n4 4 36 12 8 4\ndirect\n0.430498 0.966503 0.430140 Al\n0.069502 0.966503 0.930140 Al\n0.569502 0.033497 0.569860 Al\n0.930498 0.033497 0.069860 Al\n0.266333 0.809762 0.618297 Si\n0.766333 0.190238 0.881703 Si\n0.233667 0.809762 0.118297 Si\n0.733667 0.190238 0.381703 Si\n0.083864 0.571178 0.603855 H\n0.583864 0.428822 0.896145 H\n0.916136 0.428822 0.396145 H\n0.416136 0.571178 0.103855 H\n0.140788 0.703615 0.497943 H\n0.640788 0.296385 0.002057 H\n0.859212 0.296385 0.502057 H\n0.359212 0.703615 0.997943 H\n0.248280 0.511526 0.561412 H\n0.748280 0.488474 0.938588 H\n0.751720 0.488474 0.438588 H\n0.251720 0.511526 0.061412 H\n0.266094 0.615109 0.772945 H\n0.613811 0.900774 0.942023 H\n0.886189 0.900774 0.442023 H\n0.386189 0.099226 0.057977 H\n0.050684 0.958984 0.661719 H\n0.113811 0.099226 0.557977 H\n0.949316 0.041016 0.338281 H\n0.449316 0.958984 0.161719 H\n0.198569 0.117293 0.657325 H\n0.698569 0.882707 0.842675 H\n0.801431 0.882707 0.342675 H\n0.301431 0.117293 0.157325 H\n0.100919 0.797302 0.256976 H\n0.600919 0.202698 0.243024 H\n0.899081 0.202698 0.743024 H\n0.399081 0.797302 0.756976 H\n0.072199 0.581083 0.220214 H\n0.572199 0.418917 0.279786 H\n0.927801 0.418917 0.779786 H\n0.427801 0.581083 0.720214 H\n0.233906 0.615109 0.272945 H\n0.733906 0.384891 0.227055 H\n0.766094 0.384891 0.727055 H\n0.550684 0.041016 0.838281 H\n0.353282 0.016314 0.124159 C\n0.853282 0.983686 0.375841 C\n0.646718 0.983686 0.875841 C\n0.146718 0.016314 0.624159 C\n0.348294 0.689989 0.726845 C\n0.848294 0.310011 0.773155 C\n0.651706 0.310011 0.273155 C\n0.151706 0.689989 0.226845 C\n0.177800 0.632933 0.565013 C\n0.677800 0.367067 0.934987 C\n0.822200 0.367067 0.434987 C\n0.322200 0.632933 0.065013 C\n0.268979 0.152687 0.362225 Cl\n0.768979 0.847313 0.137775 Cl\n0.731021 0.847313 0.637775 Cl\n0.231021 0.152687 0.862225 Cl\n0.474634 0.722351 0.379643 Cl\n0.974634 0.277649 0.120357 Cl\n0.525366 0.277649 0.620357 Cl\n0.025366 0.722351 0.879643 Cl\n0.592822 0.090394 0.450260 O\n0.407178 0.909606 0.549740 O\n0.907178 0.090394 0.950260 O\n0.092822 0.909606 0.049740 O\n",
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],
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"volume_molar": 8.961556933020638,
"formula_full": "Al4 Si4 H36 C12 Cl8 O4",
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"energy": -359.21384452,
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{
"id": "mp-777519",
"created_at": "2022-09-04T14:41:16.209534Z",
"structure_string": "Mn12 O2 F22\n1.0\n16.248900 0.000000 0.000000\n0.000000 4.948207 0.000000\n0.000000 4.760351 5.853190\nMn O F\n12 2 22\ndirect\n0.831397 0.829186 0.166051 Mn\n0.654630 0.141070 0.835182 Mn\n0.498192 0.845757 0.160233 Mn\n0.170298 0.814334 0.174951 Mn\n0.000662 0.175172 0.829567 Mn\n0.334931 0.176579 0.830043 Mn\n0.999338 0.175172 0.329567 Mn\n0.345370 0.141070 0.335182 Mn\n0.665069 0.176579 0.330043 Mn\n0.501808 0.845757 0.660233 Mn\n0.829702 0.814334 0.674951 Mn\n0.168603 0.829186 0.666051 Mn\n0.546083 0.890413 0.889592 O\n0.453917 0.890413 0.389592 O\n0.721994 0.662085 0.101165 F\n0.057958 0.666948 0.104735 F\n0.389637 0.668963 0.120746 F\n0.891537 0.870651 0.894136 F\n0.226439 0.883455 0.889943 F\n0.557388 0.356670 0.393713 F\n0.722356 0.128006 0.606957 F\n0.888422 0.333166 0.396706 F\n0.060480 0.130559 0.602271 F\n0.232369 0.324959 0.387443 F\n0.393067 0.102028 0.616564 F\n0.610363 0.668963 0.620746 F\n0.773561 0.883455 0.389943 F\n0.942042 0.666948 0.604735 F\n0.278006 0.662085 0.601165 F\n0.108463 0.870651 0.394136 F\n0.606933 0.102028 0.116564 F\n0.939520 0.130559 0.102271 F\n0.767631 0.324959 0.887443 F\n0.442612 0.356670 0.893713 F\n0.277644 0.128006 0.106957 F\n0.111578 0.333166 0.896706 F\n",
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{
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"structure_string": "Cr2 W2 O8\n1.0\n4.689306 -0.011150 0.114453\n0.069451 5.120729 2.307024\n-0.023644 -0.144565 5.614942\nCr W O\n2 2 8\ndirect\n0.500005 0.250130 0.250288 Cr\n0.500000 0.749704 0.749875 Cr\n0.999998 0.750195 0.249808 W\n0.000001 0.249715 0.750281 W\n0.196147 0.579961 0.614781 O\n0.803883 0.385204 0.420027 O\n0.805009 0.919253 0.884012 O\n0.194958 0.116009 0.080755 O\n0.705844 0.401243 0.902108 O\n0.294155 0.097878 0.598769 O\n0.312274 0.600495 0.099785 O\n0.687726 0.900214 0.399511 O\n",
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{
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"structure_string": "Bi4 Rh6 S4\n1.0\n4.210959 5.743027 0.000000\n-4.210959 5.743027 0.000000\n0.000000 5.589994 5.900764\nBi Rh S\n4 6 4\ndirect\n0.007210 0.007210 0.244318 Bi\n0.501180 0.501180 0.247920 Bi\n0.498820 0.498820 0.752080 Bi\n0.992790 0.992790 0.755682 Bi\n0.000000 0.500000 0.000000 Rh\n0.248275 0.751725 0.000000 Rh\n0.751725 0.248275 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.756176 0.756177 0.240903 Rh\n0.243823 0.243823 0.759097 Rh\n0.996311 0.454770 0.306839 S\n0.454770 0.996311 0.306839 S\n0.003689 0.545230 0.693161 S\n0.545230 0.003689 0.693161 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"S"
],
"chemical_system": "Bi-Rh-S",
"density": 9.20215725633249,
"density_atomic": 0.0490532654651877,
"volume": 285.40403716722125,
"volume_molar": 12.276737752094844,
"formula_full": "Bi4 Rh6 S4",
"formula_reduced": "Bi2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy": -83.56181145000001,
"energy_per_atom": -5.968700817857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.54981145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.996000Z",
"spacegroup": 12
},
{
"id": "mp-1216853",
"created_at": "2022-09-04T14:41:16.233140Z",
"structure_string": "Tm2 Si9 B36 C1\n1.0\n5.053881 6.239567 0.000000\n-5.053881 6.239567 0.000000\n0.000000 2.131891 7.705354\nTm Si B C\n2 9 36 1\ndirect\n0.499748 0.999829 0.499669 Tm\n0.999829 0.499748 0.499669 Tm\n0.344301 0.733798 0.745317 Si\n0.737416 0.737416 0.338564 Si\n0.733798 0.344301 0.745317 Si\n0.654425 0.266144 0.254857 Si\n0.262865 0.262865 0.659744 Si\n0.266144 0.654425 0.254857 Si\n0.571684 0.571684 0.573000 Si\n0.429737 0.429737 0.428070 Si\n0.955363 0.955363 0.957255 Si\n0.798643 0.625913 0.980870 B\n0.625365 0.981223 0.802857 B\n0.982202 0.801950 0.625920 B\n0.801950 0.982202 0.625920 B\n0.981223 0.625365 0.802857 B\n0.625913 0.798643 0.980870 B\n0.204196 0.371815 0.022325 B\n0.372011 0.021767 0.200551 B\n0.020801 0.201321 0.371717 B\n0.201321 0.020801 0.371717 B\n0.021767 0.372011 0.200551 B\n0.371815 0.204196 0.022325 B\n0.993974 0.703473 0.994168 B\n0.703473 0.993974 0.994168 B\n0.994389 0.994389 0.704919 B\n0.017990 0.276851 0.017662 B\n0.276851 0.017990 0.017662 B\n0.017736 0.017736 0.274910 B\n0.892818 0.579079 0.176538 B\n0.580111 0.179888 0.893427 B\n0.180705 0.890977 0.581178 B\n0.890977 0.180705 0.581178 B\n0.179888 0.580111 0.893427 B\n0.579079 0.892818 0.176538 B\n0.108237 0.412519 0.827996 B\n0.411579 0.824705 0.107577 B\n0.823531 0.110102 0.410688 B\n0.110102 0.823531 0.410688 B\n0.824705 0.411579 0.107577 B\n0.412519 0.108237 0.827996 B\n0.126003 0.554305 0.125831 B\n0.554305 0.126003 0.125831 B\n0.125698 0.125698 0.555175 B\n0.877721 0.437335 0.877804 B\n0.437335 0.877721 0.877804 B\n0.878140 0.878140 0.436258 B\n0.067780 0.067780 0.066463 C\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Tm",
"Si",
"B",
"C"
],
"chemical_system": "B-C-Si-Tm",
"density": 3.3891491650201813,
"density_atomic": 0.09877321309674285,
"volume": 485.9617146704206,
"volume_molar": 6.0969371869088125,
"formula_full": "Tm2 Si9 B36 C1",
"formula_reduced": "Tm2Si9B36C",
"formula_anonymous": "AB2C9D36",
"energy": -317.17082621,
"energy_per_atom": -6.607725546041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.17082621,
"band_gap": 1.2089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.602000Z",
"spacegroup": 8
}
]
}