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{
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{
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{
"id": "mp-288",
"created_at": "2022-09-04T14:40:19.206207Z",
"structure_string": "Pt2 S2\n1.0\n3.534127 0.000000 0.000000\n0.000000 3.534127 0.000000\n0.000000 0.000000 6.122471\nPt S\n2 2\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.750000 S\n0.000000 0.000000 0.250000 S\n",
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"spacegroup": 131
},
{
"id": "mp-1033174",
"created_at": "2022-09-04T14:40:19.204081Z",
"structure_string": "Mg6 Mn1 Al1 O8\n1.0\n8.585250 0.000000 0.000000\n0.000000 4.335404 0.000000\n0.000000 0.000000 4.335404\nMg Mn Al O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252049 0.000000 0.500000 Mg\n0.747951 0.000000 0.500000 Mg\n0.252049 0.500000 0.000000 Mg\n0.747951 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.241591 0.000000 0.000000 O\n0.758409 0.000000 0.000000 O\n0.259525 0.500000 0.500000 O\n0.740475 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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},
{
"id": "mp-1233742",
"created_at": "2022-09-04T14:40:19.198701Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.321603 0.110437 -5.392030\n5.410327 -5.407280 0.044052\n-5.257792 -5.269968 0.049565\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.802289 0.398414 0.385932 Rb\n0.341939 0.789415 0.560706 Rb\n0.056095 0.253706 0.801705 Mg\n0.472637 0.485077 0.969634 Nb\n0.500298 0.002036 0.015251 Nb\n0.009569 0.005508 0.493046 Te\n0.922758 0.856601 0.070572 Te\n0.799430 0.834773 0.380268 O\n0.539960 0.272511 0.897422 O\n0.182505 0.826671 0.973262 O\n0.167386 0.261488 0.263062 O\n0.311415 0.460983 0.837230 O\n0.229400 0.931370 0.308432 O\n0.215544 0.144160 0.595593 O\n0.439209 0.725861 0.074786 O\n0.743456 0.146789 0.075011 O\n0.821280 0.729772 0.712306 O\n0.674413 0.569432 0.141748 O\n0.797201 0.091147 0.684776 O\n",
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},
{
"id": "mp-1190481",
"created_at": "2022-09-04T14:40:19.198693Z",
"structure_string": "Ce2 B8 Ir8\n1.0\n0.000000 0.000000 3.969728\n7.746195 0.000000 0.000000\n0.000000 7.746195 0.000000\nCe B Ir\n2 8 8\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.360006 0.908556 0.029303 B\n0.360006 0.591444 0.470697 B\n0.860006 0.529303 0.091444 B\n0.860006 0.970697 0.408556 B\n0.639994 0.091444 0.970697 B\n0.639994 0.408556 0.529303 B\n0.139994 0.470697 0.908556 B\n0.139994 0.029303 0.591444 B\n0.139141 0.412437 0.642073 Ir\n0.139141 0.087563 0.857927 Ir\n0.639141 0.142073 0.587563 Ir\n0.639141 0.357927 0.912437 Ir\n0.860859 0.587563 0.357927 Ir\n0.860859 0.912437 0.142073 Ir\n0.360859 0.857927 0.412437 Ir\n0.360859 0.642073 0.087563 Ir\n",
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],
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{
"id": "mp-24436",
"created_at": "2022-09-04T14:40:19.194883Z",
"structure_string": "Ca10 As8 H20 O40\n1.0\n4.938075 9.483264 0.000000\n-4.938075 9.483264 0.000000\n0.000000 1.170714 10.270758\nCa As H O\n10 8 20 40\ndirect\n0.793059 0.856420 0.360952 Ca\n0.143580 0.206941 0.139048 Ca\n0.206941 0.143580 0.639048 Ca\n0.856420 0.793059 0.860952 Ca\n0.400170 0.236057 0.314948 Ca\n0.763943 0.599830 0.185052 Ca\n0.599830 0.763943 0.685052 Ca\n0.236057 0.400170 0.814948 Ca\n0.897475 0.102525 0.750000 Ca\n0.102525 0.897475 0.250000 Ca\n0.896084 0.420675 0.876604 As\n0.579325 0.103916 0.623396 As\n0.103916 0.579325 0.123396 As\n0.420675 0.896084 0.376604 As\n0.731314 0.098647 0.083677 As\n0.901353 0.268686 0.416323 As\n0.268686 0.901353 0.916323 As\n0.098647 0.731314 0.583677 As\n0.506432 0.553423 0.649041 H\n0.446577 0.493568 0.850959 H\n0.493568 0.446577 0.350959 H\n0.553423 0.506432 0.149041 H\n0.659945 0.466213 0.732940 H\n0.533787 0.340055 0.767060 H\n0.340055 0.533787 0.267060 H\n0.466213 0.659945 0.232940 H\n0.566685 0.845300 0.977089 H\n0.154700 0.433315 0.522911 H\n0.433315 0.154700 0.022911 H\n0.845300 0.566685 0.477089 H\n0.610145 0.920518 0.076151 H\n0.079482 0.389855 0.423849 H\n0.389855 0.079482 0.923849 H\n0.920518 0.610145 0.576151 H\n0.728571 0.306764 0.987456 H\n0.693236 0.271429 0.512544 H\n0.271429 0.693236 0.012544 H\n0.306764 0.728571 0.487456 H\n0.594153 0.552541 0.669910 O\n0.447459 0.405847 0.830090 O\n0.405847 0.447459 0.330090 O\n0.552541 0.594153 0.169910 O\n0.652192 0.827977 0.026803 O\n0.172023 0.347808 0.473197 O\n0.347808 0.172023 0.973197 O\n0.827977 0.652192 0.526803 O\n0.797173 0.343042 0.847082 O\n0.656958 0.202827 0.652918 O\n0.202827 0.656958 0.152918 O\n0.343042 0.797173 0.347082 O\n0.074283 0.324261 0.798356 O\n0.675739 0.925717 0.701644 O\n0.925717 0.675739 0.201644 O\n0.324261 0.074283 0.298356 O\n0.798103 0.610337 0.825318 O\n0.389663 0.201897 0.674682 O\n0.201897 0.389663 0.174682 O\n0.610337 0.798103 0.325318 O\n0.919047 0.404669 0.041583 O\n0.595331 0.080953 0.458417 O\n0.080953 0.595331 0.958417 O\n0.404669 0.919047 0.541583 O\n0.808733 0.020369 0.936012 O\n0.979631 0.191267 0.563988 O\n0.191267 0.979631 0.063988 O\n0.020369 0.808733 0.436012 O\n0.567726 0.106224 0.129848 O\n0.893776 0.432274 0.370152 O\n0.432274 0.893776 0.870152 O\n0.106224 0.567726 0.629848 O\n0.853048 0.995697 0.205052 O\n0.004303 0.146952 0.294948 O\n0.146952 0.004303 0.794948 O\n0.995697 0.853048 0.705052 O\n0.681939 0.287941 0.071565 O\n0.712059 0.318061 0.428435 O\n0.318061 0.712059 0.928435 O\n0.287941 0.681939 0.571565 O\n",
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{
"id": "mp-754706",
"created_at": "2022-09-04T14:40:19.194850Z",
"structure_string": "Li3 Ti1 V4 O8\n1.0\n3.040855 5.221768 0.000000\n-3.040855 5.221768 0.000000\n0.000000 3.497623 4.979384\nLi Ti V O\n3 1 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.733660 0.733660 0.773841 O\n0.734810 0.258831 0.765797 O\n0.258831 0.734810 0.765797 O\n0.266340 0.266340 0.226159 O\n0.249912 0.249912 0.762043 O\n0.265190 0.741169 0.234203 O\n0.741169 0.265190 0.234203 O\n0.750088 0.750088 0.237957 O\n",
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{
"id": "mp-1288012",
"created_at": "2022-09-04T14:40:19.193413Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-1.543524 2.467892 2.910836\n-0.588601 -7.234393 2.910728\n5.213640 -0.169704 -0.002465\nLi Mn Cr O\n4 2 2 8\ndirect\n0.625517 0.875161 0.375875 Li\n0.124114 0.374936 0.873318 Li\n0.252104 0.751057 0.753138 Li\n0.747340 0.250047 0.244658 Li\n0.001552 0.998498 0.004636 Mn\n0.499109 0.502331 0.495847 Mn\n0.873881 0.625296 0.122472 Cr\n0.375827 0.124841 0.626805 Cr\n0.249341 0.230466 0.268244 O\n0.768177 0.752058 0.784304 O\n0.492354 0.008832 0.975876 O\n0.990514 0.508551 0.472465 O\n0.116935 0.883160 0.350691 O\n0.616068 0.382410 0.849696 O\n0.885795 0.113914 0.657681 O\n0.381370 0.618441 0.144294 O\n",
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{
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"structure_string": "Tm2 Co8 B8\n1.0\n4.999848 0.000000 0.000000\n0.000000 4.999848 0.000000\n0.000000 0.000000 6.958329\nTm Co B\n2 8 8\ndirect\n0.750000 0.250000 0.250000 Tm\n0.250000 0.750000 0.750000 Tm\n0.003389 0.750000 0.111994 Co\n0.496611 0.750000 0.111994 Co\n0.750000 0.003389 0.611994 Co\n0.750000 0.496611 0.611994 Co\n0.996611 0.250000 0.888006 Co\n0.503389 0.250000 0.888006 Co\n0.250000 0.996611 0.388006 Co\n0.250000 0.503389 0.388006 Co\n0.575074 0.750000 0.407475 B\n0.924926 0.750000 0.407475 B\n0.750000 0.575074 0.907475 B\n0.750000 0.924926 0.907475 B\n0.424926 0.250000 0.592525 B\n0.075074 0.250000 0.592525 B\n0.250000 0.424926 0.092525 B\n0.250000 0.075074 0.092525 B\n",
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"volume": 173.94764850068523,
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"formula_full": "Tm2 Co8 B8",
"formula_reduced": "Tm(CoB)4",
"formula_anonymous": "AB4C4",
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"updated_at": "2021-11-28T01:34:59.778000Z",
"spacegroup": 137
},
{
"id": "mp-24250",
"created_at": "2022-09-04T14:40:19.186559Z",
"structure_string": "Mn4 H4 S2 O12\n1.0\n5.827258 0.023022 2.228914\n1.614019 6.126475 2.648113\n0.024671 -0.005733 6.866630\nMn H S O\n4 4 2 12\ndirect\n0.183205 0.651884 0.847650 Mn\n0.816795 0.348116 0.152350 Mn\n0.316795 0.152350 0.348116 Mn\n0.683205 0.847650 0.651884 Mn\n0.196265 0.044064 0.770231 H\n0.303735 0.229769 0.955936 H\n0.803735 0.955936 0.229769 H\n0.696265 0.770231 0.044064 H\n0.250000 0.688922 0.311078 S\n0.750000 0.311078 0.688922 S\n0.086660 0.684226 0.535019 O\n0.413340 0.464981 0.315774 O\n0.586660 0.535019 0.684226 O\n0.913340 0.315774 0.464981 O\n0.800409 0.681231 0.946005 O\n0.699591 0.053995 0.318769 O\n0.199591 0.318769 0.053995 O\n0.300409 0.946005 0.681231 O\n0.893696 0.247496 0.845952 O\n0.606304 0.154048 0.752504 O\n0.106304 0.752504 0.154048 O\n0.393696 0.845952 0.247496 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 3.2577247189837615,
"density_atomic": 0.08993549248345427,
"volume": 244.61977571365847,
"volume_molar": 6.696066918305822,
"formula_full": "Mn4 H4 S2 O12",
"formula_reduced": "Mn2H2SO6",
"formula_anonymous": "AB2C2D6",
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"energy_per_atom": -7.208841391818182,
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"updated_at": "2021-11-28T01:34:54.160000Z",
"spacegroup": 15
},
{
"id": "mp-1103527",
"created_at": "2022-09-04T14:40:19.185688Z",
"structure_string": "Ba2 B2 Cl2 F8\n1.0\n4.794597 0.000000 0.000000\n0.000000 5.327637 0.000000\n0.000000 0.000000 9.511563\nBa B Cl F\n2 2 2 8\ndirect\n0.474593 0.500000 0.298439 Ba\n0.974593 0.000000 0.701561 Ba\n0.886214 0.000000 0.132531 B\n0.386214 0.500000 0.867469 B\n0.480217 0.000000 0.479534 Cl\n0.980217 0.500000 0.520466 Cl\n0.591645 0.000000 0.140021 F\n0.091645 0.500000 0.859979 F\n0.985402 0.780584 0.203091 F\n0.985402 0.219416 0.203091 F\n0.485402 0.719416 0.796909 F\n0.485402 0.280584 0.796909 F\n0.979228 0.000000 0.992771 F\n0.479228 0.500000 0.007229 F\n",
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"nelements": 4,
"elements": [
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"B",
"Cl",
"F"
],
"chemical_system": "B-Ba-Cl-F",
"density": 3.548292507234951,
"density_atomic": 0.05762214369789734,
"volume": 242.96215138054413,
"volume_molar": 10.451087678329037,
"formula_full": "Ba2 B2 Cl2 F8",
"formula_reduced": "BaBClF4",
"formula_anonymous": "ABCD4",
"energy": -84.23086276000001,
"energy_per_atom": -6.016490197142858,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -79.30686276,
"band_gap": 5.9817,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.222000Z",
"spacegroup": 31
}
]
}