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{
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{
"id": "mp-1183637",
"created_at": "2022-09-04T14:39:08.049860Z",
"structure_string": "Ca1 Eu1 Mg2\n1.0\n0.000000 4.135779 4.135779\n4.135779 0.000000 4.135779\n4.135779 4.135779 0.000000\nCa Eu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Cu6 As8\n1.0\n-1.767689 4.261728 9.347491\n1.767689 -4.261728 9.347491\n1.767689 4.261728 -9.347491\nCu As\n6 8\ndirect\n0.272058 0.431265 0.840792 Cu\n0.727942 0.568735 0.159208 Cu\n0.409527 0.568735 0.840792 Cu\n0.590473 0.431265 0.159208 Cu\n0.318944 0.318944 0.000000 Cu\n0.681056 0.681056 0.000000 Cu\n0.132102 0.838575 0.293528 As\n0.867898 0.161425 0.706472 As\n0.454953 0.161425 0.293528 As\n0.545047 0.838575 0.706472 As\n0.212957 0.000000 0.212957 As\n0.787043 0.000000 0.787043 As\n0.228410 0.728410 0.500000 As\n0.771590 0.271590 0.500000 As\n",
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"formula_full": "Cu6 As8",
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},
{
"id": "mp-1262781",
"created_at": "2022-09-04T14:39:08.017534Z",
"structure_string": "Zn6 Fe4 Si8 O28\n1.0\n3.902670 8.239095 0.000000\n-3.902670 8.239095 0.000000\n0.000000 5.314108 8.346359\nZn Fe Si O\n6 4 8 28\ndirect\n0.058099 0.280490 0.097601 Zn\n0.719510 0.941901 0.402399 Zn\n0.280490 0.058099 0.597601 Zn\n0.394480 0.605520 0.750000 Zn\n0.941901 0.719510 0.902399 Zn\n0.605520 0.394480 0.250000 Zn\n0.794338 0.205662 0.750000 Fe\n0.205662 0.794338 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.530873 0.100977 0.709427 Si\n0.100977 0.530873 0.209427 Si\n0.518489 0.241829 0.102647 Si\n0.241829 0.518489 0.602647 Si\n0.899023 0.469127 0.790573 Si\n0.481511 0.758171 0.897353 Si\n0.758171 0.481511 0.397353 Si\n0.469127 0.899023 0.290573 Si\n0.834015 0.300284 0.330200 O\n0.956945 0.882607 0.416589 O\n0.458650 0.639394 0.087112 O\n0.882607 0.956945 0.916589 O\n0.251692 0.944106 0.323017 O\n0.059115 0.505487 0.625805 O\n0.639394 0.458650 0.587112 O\n0.055894 0.748308 0.176983 O\n0.940885 0.494513 0.374195 O\n0.633775 0.675821 0.266964 O\n0.043055 0.117393 0.583411 O\n0.748308 0.055894 0.676983 O\n0.494513 0.940885 0.874195 O\n0.300284 0.834015 0.830200 O\n0.675821 0.633775 0.766964 O\n0.944106 0.251692 0.823017 O\n0.903631 0.506460 0.933888 O\n0.366225 0.324179 0.733036 O\n0.493540 0.096369 0.566112 O\n0.324179 0.366225 0.233036 O\n0.505487 0.059115 0.125805 O\n0.117393 0.043055 0.083411 O\n0.506460 0.903631 0.433888 O\n0.541350 0.360606 0.912888 O\n0.096369 0.493540 0.066112 O\n0.360606 0.541350 0.412888 O\n0.699716 0.165985 0.169800 O\n0.165985 0.699716 0.669800 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 3.9862591370561966,
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"volume": 536.7454815145443,
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"formula_full": "Zn6 Fe4 Si8 O28",
"formula_reduced": "Zn3Fe2(Si2O7)2",
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"spacegroup": 15
},
{
"id": "mp-13376",
"created_at": "2022-09-04T14:39:08.017429Z",
"structure_string": "Sm4 Zn4 Rh4\n1.0\n4.118619 0.000000 0.000000\n0.000000 7.053297 0.000000\n0.000000 0.000000 8.217947\nSm Zn Rh\n4 4 4\ndirect\n0.250000 0.537592 0.186364 Sm\n0.750000 0.462408 0.813636 Sm\n0.250000 0.037592 0.313636 Sm\n0.750000 0.962408 0.686364 Sm\n0.250000 0.138121 0.935952 Zn\n0.750000 0.861879 0.064048 Zn\n0.250000 0.638121 0.564048 Zn\n0.750000 0.361879 0.435952 Zn\n0.750000 0.742022 0.379402 Rh\n0.250000 0.257978 0.620598 Rh\n0.750000 0.242022 0.120598 Rh\n0.250000 0.757978 0.879402 Rh\n",
"nsites": 12,
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"elements": [
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"density": 8.866439922122693,
"density_atomic": 0.050265976037830236,
"volume": 238.7300704350948,
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"formula_full": "Sm4 Zn4 Rh4",
"formula_reduced": "SmZnRh",
"formula_anonymous": "ABC",
"energy": -61.58402399,
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"updated_at": "2021-11-28T01:34:29.770000Z",
"spacegroup": 62
},
{
"id": "mp-1232997",
"created_at": "2022-09-04T14:39:08.017062Z",
"structure_string": "Li1 Cu1 P4 Ru2 O14\n1.0\n4.943839 -0.039642 0.174932\n-2.070087 -6.494246 0.275745\n0.003182 0.136966 -8.440760\nLi Cu P Ru O\n1 1 4 2 14\ndirect\n0.462414 0.204311 0.828131 Li\n0.985251 0.004309 0.488072 Cu\n0.397793 0.755566 0.807833 P\n0.611769 0.249163 0.191542 P\n0.023611 0.657967 0.268518 P\n0.969935 0.346717 0.727999 P\n0.495543 0.503045 0.496420 Ru\n0.995414 0.999152 0.004032 Ru\n0.139887 0.832070 0.162824 O\n0.856267 0.175571 0.839140 O\n0.490605 0.755408 0.635911 O\n0.504763 0.248613 0.360377 O\n0.193221 0.526367 0.834957 O\n0.797813 0.479412 0.159393 O\n0.220775 0.907670 0.823736 O\n0.800871 0.106477 0.181461 O\n0.254950 0.570857 0.325101 O\n0.714592 0.414226 0.676789 O\n0.630679 0.778290 0.936965 O\n0.379934 0.215492 0.056406 O\n0.138359 0.280176 0.592378 O\n0.852220 0.720624 0.406704 O\n",
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"elements": [
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],
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"density": 3.7956782503087183,
"density_atomic": 0.08104227735542661,
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"formula_full": "Li1 Cu1 P4 Ru2 O14",
"formula_reduced": "LiCuP4(RuO7)2",
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"energy": -162.07723895,
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{
"id": "mp-4805",
"created_at": "2022-09-04T14:39:08.016723Z",
"structure_string": "Gd2 S1 O2\n1.0\n1.934352 -3.350396 0.000000\n1.934352 3.350396 0.000000\n0.000000 0.000000 6.695023\nGd S O\n2 1 2\ndirect\n0.333333 0.666667 0.718643 Gd\n0.666667 0.333333 0.281357 Gd\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.630227 O\n0.333333 0.666667 0.369773 O\n",
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"volume": 86.77881539229824,
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"formula_full": "Gd2 S1 O2",
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"formula_anonymous": "AB2C2",
"energy": -59.840525330000006,
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"spacegroup": 164
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{
"id": "mp-1286964",
"created_at": "2022-09-04T14:39:08.016149Z",
"structure_string": "Li4 V6 O12\n1.0\n1.488666 -2.591762 -0.006208\n1.425527 -0.925187 -9.856608\n7.442902 2.589499 0.059702\nLi V O\n4 6 12\ndirect\n0.996379 0.997995 0.008572 Li\n0.992685 0.497359 0.518750 Li\n0.673937 0.002206 0.649195 Li\n0.670513 0.502095 0.158235 Li\n0.998326 0.259487 0.749438 V\n0.668266 0.240505 0.417318 V\n0.674383 0.735255 0.917206 V\n0.334114 0.749668 0.582050 V\n0.333083 0.250087 0.083388 V\n0.991829 0.765290 0.249448 V\n0.487480 0.645634 0.380749 O\n0.496385 0.142494 0.874745 O\n0.179899 0.853653 0.785438 O\n0.170337 0.357426 0.292005 O\n0.816556 0.143893 0.186997 O\n0.834905 0.642598 0.690931 O\n0.831959 0.857740 0.474707 O\n0.850040 0.356089 0.979734 O\n0.155708 0.138081 0.548078 O\n0.156507 0.637386 0.052746 O\n0.510906 0.362007 0.618746 O\n0.509135 0.863054 0.114856 O\n",
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{
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"structure_string": "Fe7 Co1\n1.0\n-2.860572 2.860572 2.860572\n2.860572 -2.860572 2.860572\n2.860572 2.860572 -2.860572\nFe Co\n7 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "mp-1191105",
"created_at": "2022-09-04T14:39:08.014642Z",
"structure_string": "Re1 Ru2 N10 Cl10\n1.0\n3.991952 6.247857 0.000000\n-3.991952 6.247857 0.000000\n0.000000 2.824132 12.803947\nRe Ru N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Re\n0.407946 0.407946 0.821846 Ru\n0.592054 0.592054 0.178154 Ru\n0.186660 0.327100 0.711901 N\n0.327100 0.186660 0.711901 N\n0.813340 0.672900 0.288099 N\n0.672900 0.813340 0.288099 N\n0.191738 0.538881 0.896551 N\n0.538881 0.191738 0.896551 N\n0.808262 0.461119 0.103449 N\n0.461119 0.808262 0.103449 N\n0.556781 0.556781 0.783053 N\n0.443219 0.443219 0.216947 N\n0.188625 0.188625 0.477873 Cl\n0.811375 0.811375 0.522127 Cl\n0.978448 0.978448 0.681164 Cl\n0.021552 0.021552 0.318836 Cl\n0.291975 0.708025 0.500000 Cl\n0.708025 0.291975 0.500000 Cl\n0.079408 0.079408 0.966383 Cl\n0.920592 0.920592 0.033617 Cl\n0.672785 0.672785 0.815966 Cl\n0.327215 0.327215 0.184034 Cl\n",
"nsites": 23,
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"volume": 638.6902037202972,
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"formula_full": "Re1 Ru2 N10 Cl10",
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{
"id": "mp-1051",
"created_at": "2022-09-04T14:39:08.014195Z",
"structure_string": "Er3 Ni9\n1.0\n8.187004 -2.464951 0.000000\n8.187004 2.464951 0.000000\n7.444854 0.000000 4.204422\nEr Ni\n3 9\ndirect\n0.000000 0.000000 0.000000 Er\n0.861391 0.861391 0.861391 Er\n0.138609 0.138609 0.138609 Er\n0.500000 0.500000 0.500000 Ni\n0.666887 0.666887 0.666887 Ni\n0.333113 0.333113 0.333113 Ni\n0.416940 0.919295 0.416940 Ni\n0.416940 0.416940 0.919295 Ni\n0.919295 0.416940 0.416940 Ni\n0.583060 0.080705 0.583060 Ni\n0.583060 0.583060 0.080705 Ni\n0.080705 0.583060 0.583060 Ni\n",
"nsites": 12,
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{
"id": "mp-570946",
"created_at": "2022-09-04T14:39:08.013422Z",
"structure_string": "Na4 Li10 Sn8\n1.0\n24.266696 -2.487791 0.000000\n24.266696 2.487791 0.000000\n24.011651 0.000000 4.301426\nNa Li Sn\n4 10 8\ndirect\n0.242295 0.242295 0.242295 Na\n0.047235 0.047235 0.047235 Na\n0.952765 0.952765 0.952765 Na\n0.757705 0.757705 0.757705 Na\n0.520798 0.520798 0.520798 Li\n0.322502 0.322502 0.322502 Li\n0.200188 0.200188 0.200188 Li\n0.283711 0.283711 0.283711 Li\n0.677498 0.677498 0.677498 Li\n0.558724 0.558724 0.558724 Li\n0.799812 0.799812 0.799812 Li\n0.479202 0.479202 0.479202 Li\n0.441276 0.441276 0.441276 Li\n0.716289 0.716289 0.716289 Li\n0.361917 0.361917 0.361917 Sn\n0.839984 0.839984 0.839984 Sn\n0.638083 0.638083 0.638083 Sn\n0.880102 0.880102 0.880102 Sn\n0.400835 0.400835 0.400835 Sn\n0.119898 0.119898 0.119898 Sn\n0.160016 0.160016 0.160016 Sn\n0.599165 0.599165 0.599165 Sn\n",
"nsites": 22,
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],
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"volume": 519.3582005878848,
"volume_molar": 14.216582676366167,
"formula_full": "Na4 Li10 Sn8",
"formula_reduced": "Na2Li5Sn4",
"formula_anonymous": "A2B4C5",
"energy": -61.84203396,
"energy_per_atom": -2.8110015436363636,
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"updated_at": "2021-11-28T01:34:44.189000Z",
"spacegroup": 166
},
{
"id": "mp-10021",
"created_at": "2022-09-04T14:39:08.011484Z",
"structure_string": "Ga2\n1.0\n1.376794 -4.448811 0.000000\n1.376794 4.448811 0.000000\n0.000000 0.000000 3.102618\nGa\n2\ndirect\n0.868285 0.131715 0.250000 Ga\n0.131715 0.868285 0.750000 Ga\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ga"
],
"chemical_system": "Ga",
"density": 6.09233722507633,
"density_atomic": 0.05262096057180036,
"volume": 38.00766801417537,
"volume_molar": 11.444376337035688,
"formula_full": "Ga2",
"formula_reduced": "Ga",
"formula_anonymous": "A",
"energy": -6.02177077,
"energy_per_atom": -3.010885385,
"energy_above_hull": null,
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"energy_uncorrected": -6.02177077,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0012751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.269000Z",
"spacegroup": 63
}
]
}