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{
"id": "mp-1094347",
"created_at": "2022-09-04T14:48:27.020467Z",
"structure_string": "Mg6 Ti6\n1.0\n4.882673 0.000000 0.000000\n0.000000 5.098113 0.000000\n0.000000 0.000000 9.429558\nMg Ti\n6 6\ndirect\n0.000000 0.982692 0.253512 Mg\n0.000000 0.988225 0.916369 Mg\n0.500000 0.343952 0.255407 Mg\n0.000000 0.488225 0.083631 Mg\n0.000000 0.482692 0.746488 Mg\n0.500000 0.843952 0.744593 Mg\n0.000000 0.004259 0.568731 Ti\n0.500000 0.347974 0.576198 Ti\n0.500000 0.332957 0.920011 Ti\n0.000000 0.504259 0.431269 Ti\n0.500000 0.847974 0.423802 Ti\n0.500000 0.832957 0.079989 Ti\n",
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{
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"created_at": "2022-09-04T14:48:26.444402Z",
"structure_string": "La4 Mg1 Ga2 Fe2 O12\n1.0\n-6.157546 -0.046926 0.137486\n0.157568 -0.002251 -5.602692\n-0.066610 -8.017673 -0.005657\nLa Mg Ga Fe O\n4 1 2 2 12\ndirect\n0.433322 0.480759 0.741136 La\n0.926862 0.022715 0.745142 La\n0.575620 0.557202 0.259731 La\n0.118341 0.961496 0.293465 La\n0.748127 0.116806 0.123470 Mg\n0.005398 0.520250 0.996767 Ga\n0.522077 0.009212 0.506986 Ga\n0.996817 0.487748 0.508392 Fe\n0.389322 0.983787 0.950112 Fe\n0.535594 0.901586 0.743601 O\n0.041527 0.617480 0.756678 O\n0.488152 0.104652 0.262488 O\n0.945172 0.362749 0.242242 O\n0.687298 0.302986 0.555430 O\n0.170585 0.225662 0.941667 O\n0.292680 0.689628 0.067196 O\n0.799404 0.820015 0.452532 O\n0.328303 0.704790 0.459066 O\n0.843913 0.803448 0.072147 O\n0.703160 0.330910 0.942120 O\n0.210233 0.186595 0.554633 O\n",
"nsites": 21,
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"formula_full": "La4 Mg1 Ga2 Fe2 O12",
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"spacegroup": 1
},
{
"id": "mp-14092",
"created_at": "2022-09-04T14:48:26.446614Z",
"structure_string": "Al2 Ag2 Te4\n1.0\n-3.209270 3.209270 6.120615\n3.209270 -3.209270 6.120615\n3.209270 3.209270 -6.120615\nAl Ag Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.145890 0.125000 0.520890 Te\n0.875000 0.395890 0.020890 Te\n0.375000 0.854110 0.979110 Te\n0.604110 0.625000 0.479110 Te\n",
"nsites": 8,
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"elements": [
"Al",
"Ag",
"Te"
],
"chemical_system": "Ag-Al-Te",
"density": 5.137259665559302,
"density_atomic": 0.03172651872389684,
"volume": 252.15498963566694,
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"formula_full": "Al2 Ag2 Te4",
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"formula_anonymous": "ABC2",
"energy": -30.29804896,
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"updated_at": "2021-11-28T01:39:07.654000Z",
"spacegroup": 122
},
{
"id": "mp-1247559",
"created_at": "2022-09-04T14:48:26.448869Z",
"structure_string": "Mg2 Ti3 Mo1 S8\n1.0\n6.327121 -0.001211 3.650732\n2.109762 5.987113 3.647496\n-0.008761 -0.010181 7.316686\nMg Ti Mo S\n2 3 1 8\ndirect\n0.875110 0.875989 0.874431 Mg\n0.124892 0.124016 0.125569 Mg\n0.500001 0.500024 0.499972 Ti\n0.500005 0.499997 0.999998 Ti\n0.999997 0.499988 0.500018 Ti\n0.499997 0.999989 0.500009 Mo\n0.741770 0.738500 0.741438 S\n0.258457 0.261542 0.721549 S\n0.259497 0.721598 0.259570 S\n0.721932 0.261543 0.258413 S\n0.740488 0.278407 0.740418 S\n0.278064 0.738446 0.741594 S\n0.258233 0.261494 0.258573 S\n0.741563 0.738461 0.278449 S\n",
"nsites": 14,
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"density": 3.258899918284277,
"density_atomic": 0.05044471920190283,
"volume": 277.531528007235,
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"formula_full": "Mg2 Ti3 Mo1 S8",
"formula_reduced": "Mg2Ti3MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -90.85238313,
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},
{
"id": "mp-1215779",
"created_at": "2022-09-04T14:48:26.449414Z",
"structure_string": "Zn20 Pd6\n1.0\n6.518141 4.553238 0.000000\n-6.518141 4.553238 0.000000\n0.000000 4.338418 6.501228\nZn Pd\n20 6\ndirect\n0.006250 0.006250 0.781608 Zn\n0.774975 0.774975 0.222167 Zn\n0.220347 0.001328 0.993776 Zn\n0.001328 0.220347 0.993776 Zn\n0.267773 0.267773 0.391247 Zn\n0.008220 0.731357 0.649301 Zn\n0.731357 0.008220 0.649301 Zn\n0.656657 0.656657 0.627767 Zn\n0.373578 0.642473 0.351988 Zn\n0.642473 0.373578 0.351988 Zn\n0.350365 0.732628 0.984580 Zn\n0.616484 0.260018 0.729710 Zn\n0.351602 0.006155 0.277592 Zn\n0.732628 0.350365 0.984580 Zn\n0.006155 0.351602 0.277592 Zn\n0.260018 0.616484 0.729710 Zn\n0.645013 0.645013 0.993292 Zn\n0.002230 0.651379 0.351458 Zn\n0.651379 0.002230 0.351458 Zn\n0.356285 0.356285 0.006750 Zn\n0.997290 0.363951 0.633629 Pd\n0.363951 0.997290 0.633629 Pd\n0.999455 0.999455 0.344185 Pd\n0.357251 0.357251 0.658871 Pd\n0.641091 0.985844 0.015023 Pd\n0.985844 0.641091 0.015023 Pd\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Pd-Zn",
"density": 8.376809343323393,
"density_atomic": 0.06737578723315636,
"volume": 385.89530553499964,
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"formula_full": "Zn20 Pd6",
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"formula_anonymous": "A3B10",
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"updated_at": "2021-11-28T01:39:38.540000Z",
"spacegroup": 8
},
{
"id": "mp-675250",
"created_at": "2022-09-04T14:48:26.452970Z",
"structure_string": "K2 Bi4 F14\n1.0\n4.321345 0.000000 0.000000\n1.663670 3.992287 0.000000\n1.801182 1.213599 20.789566\nK Bi F\n2 4 14\ndirect\n0.630991 0.650356 0.161119 K\n0.352401 0.379552 0.331607 K\n0.928877 0.088580 0.998847 Bi\n0.857196 0.103800 0.503158 Bi\n0.548067 0.761167 0.671012 Bi\n0.235917 0.416625 0.831762 Bi\n0.721704 0.589974 0.036353 F\n0.994854 0.996212 0.105301 F\n0.691422 0.643597 0.524559 F\n0.685452 0.754003 0.272936 F\n0.937743 0.091958 0.400567 F\n0.467871 0.211240 0.722201 F\n0.347277 0.301857 0.472039 F\n0.461392 0.185287 0.598626 F\n0.163638 0.885167 0.879379 F\n0.067253 0.842922 0.630571 F\n0.151402 0.826985 0.754839 F\n0.769238 0.507317 0.787919 F\n0.825455 0.485625 0.912398 F\n0.375187 0.251107 0.983141 F\n",
"nsites": 20,
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"elements": [
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"Bi",
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],
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"density": 5.463617165095236,
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"volume": 358.66262100898365,
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"formula_full": "K2 Bi4 F14",
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{
"id": "mp-7914",
"created_at": "2022-09-04T14:48:26.458059Z",
"structure_string": "Na1 Sc1 O2\n1.0\n5.554341 -1.592558 0.000000\n5.554341 1.592558 0.000000\n5.097717 0.000000 2.720335\nNa Sc O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.734392 0.734392 0.734392 O\n0.265608 0.265608 0.265608 O\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Na1 Sc1 O2",
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"spacegroup": 166
},
{
"id": "mp-1205363",
"created_at": "2022-09-04T14:48:26.462529Z",
"structure_string": "Ba4 Nd2 Ga2 Se10\n1.0\n7.438302 0.000000 0.000000\n-2.713904 8.519871 0.000000\n-2.154213 -3.100230 8.881352\nBa Nd Ga Se\n4 2 2 10\ndirect\n0.635048 0.978630 0.294747 Ba\n0.364952 0.021370 0.705253 Ba\n0.338344 0.508674 0.704004 Ba\n0.661656 0.491326 0.295996 Ba\n0.997040 0.731511 0.997177 Nd\n0.002960 0.268489 0.002823 Nd\n0.803716 0.870702 0.686358 Ga\n0.196284 0.129298 0.313642 Ga\n0.988201 0.686893 0.678817 Se\n0.011799 0.313107 0.321183 Se\n0.981817 0.147077 0.683175 Se\n0.018183 0.852923 0.316825 Se\n0.703998 0.904729 0.920142 Se\n0.296002 0.095271 0.079858 Se\n0.698122 0.408226 0.944672 Se\n0.301878 0.591774 0.055328 Se\n0.488216 0.739465 0.491802 Se\n0.511784 0.260535 0.508198 Se\n",
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"formula_full": "Ba4 Nd2 Ga2 Se10",
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{
"id": "mp-772561",
"created_at": "2022-09-04T14:48:26.464159Z",
"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n6.556586 0.000000 0.000000\n0.000000 4.799473 0.000000\n0.000000 0.538243 10.649009\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.967157 0.708640 Cu\n0.750000 0.032843 0.291360 Cu\n0.750000 0.476131 0.786478 Sb\n0.250000 0.523869 0.213522 Sb\n0.250000 0.409270 0.916024 P\n0.750000 0.910574 0.586171 P\n0.250000 0.089426 0.413829 P\n0.750000 0.590730 0.083976 P\n0.750000 0.741233 0.944748 O\n0.250000 0.727028 0.922009 O\n0.058770 0.286067 0.852652 O\n0.441230 0.286067 0.852652 O\n0.562500 0.782470 0.665994 O\n0.937500 0.782470 0.665994 O\n0.750000 0.231026 0.576428 O\n0.250000 0.222159 0.542977 O\n0.750000 0.777841 0.457023 O\n0.250000 0.768974 0.423572 O\n0.062500 0.217530 0.334006 O\n0.437500 0.217530 0.334006 O\n0.558770 0.713933 0.147348 O\n0.941230 0.713933 0.147348 O\n0.750000 0.272972 0.077991 O\n0.250000 0.258767 0.055252 O\n",
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"volume_molar": 7.207312949357787,
"formula_full": "Li4 Cu2 Sb2 P4 O16",
"formula_reduced": "Li2CuSb(PO4)2",
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{
"id": "mp-1216519",
"created_at": "2022-09-04T14:48:26.470862Z",
"structure_string": "Tl1 Hg1\n1.0\n5.872553 -1.727203 0.000000\n5.872553 1.727203 0.000000\n5.364557 0.000000 2.948158\nTl Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-1186173",
"created_at": "2022-09-04T14:48:27.020655Z",
"structure_string": "Na1 Pm3\n1.0\n5.146350 0.000000 0.000000\n0.000000 5.146350 0.000000\n0.000000 0.000000 5.146350\nNa Pm\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.500000 0.000000 0.500000 Pm\n",
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{
"id": "mp-1523210",
"created_at": "2022-09-04T14:48:26.248875Z",
"structure_string": "K1 La1 Fe1 W1 O6\n1.0\n-0.000000 -3.999249 -3.999249\n3.999249 -0.000000 -3.999249\n3.999249 -3.999249 0.000000\nK La Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.745296 0.254704 0.254704 O\n0.254704 0.745296 0.745296 O\n0.745296 0.254704 0.745296 O\n0.254704 0.745296 0.254704 O\n0.745296 0.745296 0.254704 O\n0.254704 0.254704 0.745296 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-K-La-O-W",
"density": 6.667772829832166,
"density_atomic": 0.07816902043488873,
"volume": 127.92791753517686,
"volume_molar": 7.7039992653050735,
"formula_full": "K1 La1 Fe1 W1 O6",
"formula_reduced": "KLaFeWO6",
"formula_anonymous": "ABCDE6",
"energy": -81.45095482,
"energy_per_atom": -8.145095482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.63495482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.477000Z",
"spacegroup": 216
}
]
}