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{
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{
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"formula_full": "Sm2 Al8 Ni2",
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"spacegroup": 63
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{
"id": "mp-1221158",
"created_at": "2022-09-04T14:47:06.494371Z",
"structure_string": "Na4 Sc1 In3 Si8 O24\n1.0\n4.617582 6.202380 0.000000\n-4.617582 6.202380 0.000000\n0.000000 5.517677 8.403232\nNa Sc In Si O\n4 1 3 8 24\ndirect\n0.427307 0.572693 0.500000 Na\n0.928150 0.071850 0.000000 Na\n0.072760 0.428654 0.249913 Na\n0.571346 0.927240 0.750087 Na\n0.016026 0.983974 0.500000 Sc\n0.518995 0.481005 0.000000 In\n0.478968 0.018170 0.251336 In\n0.981830 0.521032 0.748664 In\n0.714353 0.289910 0.705782 Si\n0.212762 0.790902 0.207561 Si\n0.710090 0.285647 0.294218 Si\n0.209098 0.787238 0.792439 Si\n0.787534 0.708655 0.043723 Si\n0.286759 0.208317 0.543087 Si\n0.791683 0.713241 0.456913 Si\n0.291345 0.212466 0.956277 Si\n0.840208 0.099492 0.668053 O\n0.335621 0.596668 0.177318 O\n0.900508 0.159792 0.331947 O\n0.403332 0.664379 0.822682 O\n0.664330 0.903213 0.072931 O\n0.164594 0.403042 0.572729 O\n0.596958 0.835406 0.427271 O\n0.096787 0.335670 0.927069 O\n0.751822 0.480548 0.535725 O\n0.251640 0.980128 0.035681 O\n0.519452 0.248178 0.464275 O\n0.019872 0.748360 0.964319 O\n0.750195 0.518127 0.214671 O\n0.249040 0.019650 0.714826 O\n0.980350 0.750960 0.285174 O\n0.481873 0.249805 0.785329 O\n0.754875 0.342731 0.831122 O\n0.249327 0.846334 0.333067 O\n0.657269 0.245125 0.168878 O\n0.153666 0.750673 0.666933 O\n0.746232 0.656165 0.918394 O\n0.241023 0.151816 0.422339 O\n0.848184 0.758977 0.577661 O\n0.343835 0.253768 0.081606 O\n",
"nsites": 40,
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"formula_full": "Na4 Sc1 In3 Si8 O24",
"formula_reduced": "Na4ScIn3(SiO3)8",
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"energy": -299.19989731,
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{
"id": "mp-30301",
"created_at": "2022-09-04T14:47:06.587956Z",
"structure_string": "Li4 Cl4 O16\n1.0\n4.928018 0.000000 0.000000\n0.000000 6.994020 0.000000\n0.000000 0.000000 8.770179\nLi Cl O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.540099 0.250000 0.317651 Cl\n0.040099 0.750000 0.182349 Cl\n0.459901 0.750000 0.682349 Cl\n0.959901 0.250000 0.817651 Cl\n0.954828 0.250000 0.649638 O\n0.454828 0.750000 0.850362 O\n0.045172 0.750000 0.350362 O\n0.545172 0.250000 0.149638 O\n0.823259 0.421520 0.870567 O\n0.323259 0.578480 0.629433 O\n0.176741 0.921520 0.129433 O\n0.676741 0.078480 0.370567 O\n0.176741 0.578480 0.129433 O\n0.676741 0.421520 0.370567 O\n0.823259 0.078480 0.870567 O\n0.323259 0.921520 0.629433 O\n0.239572 0.250000 0.871555 O\n0.739572 0.750000 0.628445 O\n0.760428 0.750000 0.128445 O\n0.260428 0.250000 0.371555 O\n",
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"elements": [
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"formula_full": "Li4 Cl4 O16",
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},
{
"id": "mp-1216747",
"created_at": "2022-09-04T14:47:06.588519Z",
"structure_string": "Tl2 Co3 Ni1 Se4\n1.0\n2.725839 -6.869620 0.000000\n2.725839 6.869620 0.000000\n0.000000 0.000000 5.448675\nTl Co Ni Se\n2 3 1 4\ndirect\n0.500000 0.000000 0.250873 Tl\n0.000000 0.500000 0.749127 Tl\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.647389 0.844474 0.745809 Se\n0.155526 0.352611 0.254191 Se\n0.844474 0.647389 0.254191 Se\n0.352611 0.155526 0.745809 Se\n",
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"formula_full": "Tl2 Co3 Ni1 Se4",
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{
"id": "mp-19307",
"created_at": "2022-09-04T14:47:06.589522Z",
"structure_string": "Ni2 Rh4 O8\n1.0\n5.352533 0.000000 -3.015500\n-1.698867 5.075772 -3.015500\n-0.110830 -0.153969 6.061416\nNi Rh O\n2 4 8\ndirect\n0.125000 0.874999 0.250000 Ni\n0.875000 0.125001 0.750001 Ni\n0.500000 0.500001 0.000000 Rh\n0.000000 0.500000 0.500001 Rh\n0.500000 0.500000 0.499999 Rh\n0.500000 0.000000 0.000000 Rh\n0.256569 0.732144 0.513140 O\n0.719003 0.743430 0.986861 O\n0.267858 0.743430 0.986861 O\n0.743431 0.267858 0.486862 O\n0.743429 0.719002 0.486860 O\n0.280997 0.256570 0.013140 O\n0.256571 0.280998 0.513140 O\n0.732142 0.256570 0.013140 O\n",
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{
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{
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"structure_string": "Ba4 In2 Cl2 O6\n1.0\n4.287995 0.000000 0.000000\n0.000000 4.287995 0.000000\n0.000000 0.000000 15.270992\nBa In Cl O\n4 2 2 6\ndirect\n0.500000 0.000000 0.094795 Ba\n0.500000 0.000000 0.352453 Ba\n0.000000 0.500000 0.647547 Ba\n0.000000 0.500000 0.905205 Ba\n0.500000 0.000000 0.786645 In\n0.000000 0.500000 0.213355 In\n0.500000 0.000000 0.574358 Cl\n0.000000 0.500000 0.425642 Cl\n0.000000 0.500000 0.074715 O\n0.000000 0.000000 0.238116 O\n0.500000 0.500000 0.761884 O\n0.500000 0.000000 0.925285 O\n0.000000 0.000000 0.761884 O\n0.500000 0.500000 0.238116 O\n",
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{
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"structure_string": "Mg2 Ag1 Pd1\n1.0\n3.268513 0.000000 0.000000\n0.000000 3.268513 0.000000\n0.000000 0.000000 6.535614\nMg Ag Pd\n2 1 1\ndirect\n0.500000 0.500000 0.262972 Mg\n0.500000 0.500000 0.737028 Mg\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Pd\n",
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{
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{
"id": "mp-865790",
"created_at": "2022-09-04T14:47:06.586178Z",
"structure_string": "Yb1 In1 Hg2\n1.0\n0.000000 3.664617 3.664617\n3.664617 0.000000 3.664617\n3.664617 3.664617 0.000000\nYb In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"In",
"Hg"
],
"chemical_system": "Hg-In-Yb",
"density": 11.624559361883959,
"density_atomic": 0.04063911295135137,
"volume": 98.42734522252873,
"volume_molar": 14.818583189079538,
"formula_full": "Yb1 In1 Hg2",
"formula_reduced": "YbInHg2",
"formula_anonymous": "ABC2",
"energy": -6.71094764,
"energy_per_atom": -1.67773691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.71094764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.654000Z",
"spacegroup": 225
},
{
"id": "mp-1209627",
"created_at": "2022-09-04T14:47:06.587050Z",
"structure_string": "Rb8 Mo4 P8 O36\n1.0\n4.245744 7.216570 0.000000\n-4.245744 7.216570 0.000000\n0.000000 2.452020 15.848918\nRb Mo P O\n8 4 8 36\ndirect\n0.491425 0.789108 0.266663 Rb\n0.508575 0.210892 0.733337 Rb\n0.210892 0.508575 0.233337 Rb\n0.789108 0.491425 0.766663 Rb\n0.552144 0.736206 0.521907 Rb\n0.447856 0.263794 0.478093 Rb\n0.263794 0.447856 0.978093 Rb\n0.736206 0.552144 0.021907 Rb\n0.762200 0.013236 0.138154 Mo\n0.237800 0.986764 0.861846 Mo\n0.986764 0.237800 0.361846 Mo\n0.013236 0.762200 0.638154 Mo\n0.233312 0.850434 0.072209 P\n0.766688 0.149566 0.927791 P\n0.149566 0.766688 0.427791 P\n0.850434 0.233312 0.572209 P\n0.803071 0.950454 0.342808 P\n0.196929 0.049546 0.657192 P\n0.049546 0.196929 0.157192 P\n0.950454 0.803071 0.842808 P\n0.380250 0.689943 0.119527 O\n0.619750 0.310057 0.880473 O\n0.310057 0.619750 0.380473 O\n0.689943 0.380250 0.619527 O\n0.212176 0.038290 0.101506 O\n0.787824 0.961710 0.898494 O\n0.961710 0.787824 0.398494 O\n0.038290 0.212176 0.601506 O\n0.628763 0.943578 0.373295 O\n0.371237 0.056422 0.626705 O\n0.056422 0.371237 0.126705 O\n0.943578 0.628763 0.873295 O\n0.550790 0.160166 0.186240 O\n0.449210 0.839834 0.813760 O\n0.839834 0.449210 0.313760 O\n0.160166 0.550790 0.686240 O\n0.732043 0.829898 0.118384 O\n0.267957 0.170102 0.881616 O\n0.170102 0.267957 0.381616 O\n0.829898 0.732043 0.618384 O\n0.699499 0.148370 0.023173 O\n0.300501 0.851630 0.976827 O\n0.851630 0.300501 0.476827 O\n0.148370 0.699499 0.523173 O\n0.798769 0.131287 0.354263 O\n0.201231 0.868713 0.645737 O\n0.868713 0.201231 0.145737 O\n0.131287 0.798769 0.854263 O\n0.857138 0.045633 0.583599 O\n0.142862 0.954367 0.416401 O\n0.954367 0.142862 0.916401 O\n0.045633 0.857138 0.083599 O\n0.876407 0.892263 0.250302 O\n0.123593 0.107737 0.749698 O\n0.107737 0.123593 0.249698 O\n0.892263 0.876407 0.750302 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.2336170765418326,
"density_atomic": 0.05765988604912331,
"volume": 971.2124639353402,
"volume_molar": 10.444246724437575,
"formula_full": "Rb8 Mo4 P8 O36",
"formula_reduced": "Rb2MoP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -412.78445512,
"energy_per_atom": -7.371150984285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.24445512,
"band_gap": 3.0281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.701000Z",
"spacegroup": 15
}
]
}