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{
"id": "mp-754150",
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"structure_string": "La6 Ga2 O12\n1.0\n4.735067 -5.940906 0.000000\n4.735067 5.940906 0.000000\n0.000000 0.000000 5.707205\nLa Ga O\n6 2 12\ndirect\n0.086534 0.300326 0.467150 La\n0.300326 0.086534 0.967150 La\n0.604302 0.395698 0.427097 La\n0.395698 0.604302 0.927097 La\n0.699674 0.913466 0.467150 La\n0.913466 0.699674 0.967150 La\n0.806358 0.193642 0.004362 Ga\n0.193642 0.806358 0.504362 Ga\n0.326458 0.354084 0.199631 O\n0.354084 0.326458 0.699631 O\n0.110701 0.585703 0.669918 O\n0.585703 0.110701 0.169918 O\n0.953818 0.046182 0.128813 O\n0.785180 0.214820 0.680277 O\n0.214820 0.785180 0.180277 O\n0.046182 0.953818 0.628813 O\n0.414297 0.889299 0.669918 O\n0.889299 0.414297 0.169918 O\n0.645916 0.673542 0.199631 O\n0.673542 0.645916 0.699631 O\n",
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{
"id": "mp-1221800",
"created_at": "2022-09-04T14:40:26.231832Z",
"structure_string": "Na6 Mg9 Mo12 O48\n1.0\n9.906149 0.000000 0.000000\n-4.590030 -9.371290 0.000000\n-2.689301 0.501209 -12.165730\nNa Mg Mo O\n6 9 12 48\ndirect\n0.758124 0.559343 0.210461 Na\n0.015192 0.514167 0.507505 Na\n0.475044 0.482860 0.984911 Na\n0.541163 0.805441 0.247911 Na\n0.040331 0.801209 0.747125 Na\n0.960050 0.197658 0.253794 Na\n0.919203 0.605551 0.958615 Mg\n0.417404 0.604281 0.462352 Mg\n0.086334 0.396814 0.038846 Mg\n0.585360 0.397707 0.541765 Mg\n0.626806 0.981748 0.829026 Mg\n0.127750 0.981901 0.329098 Mg\n0.371095 0.016870 0.171381 Mg\n0.867618 0.016508 0.669617 Mg\n0.470801 0.198277 0.749575 Mg\n0.356654 0.333708 0.261596 Mo\n0.850981 0.330948 0.762985 Mo\n0.643516 0.666681 0.738671 Mo\n0.144895 0.666695 0.238401 Mo\n0.689092 0.262623 0.021938 Mo\n0.193751 0.259994 0.530119 Mo\n0.310431 0.738610 0.974822 Mo\n0.809831 0.738785 0.476289 Mo\n0.824836 0.868579 0.080893 Mo\n0.324248 0.873001 0.582255 Mo\n0.183988 0.132531 0.912690 Mo\n0.676701 0.134199 0.419405 Mo\n0.654777 0.751019 0.127596 O\n0.147523 0.757462 0.618795 O\n0.358756 0.228801 0.859237 O\n0.852147 0.245752 0.378623 O\n0.450353 0.004568 0.698169 O\n0.960041 0.988143 0.194446 O\n0.541498 0.015384 0.304380 O\n0.037718 0.010876 0.806045 O\n0.776555 0.966118 0.968715 O\n0.277329 0.964122 0.466313 O\n0.225817 0.037991 0.028490 O\n0.719032 0.034575 0.532616 O\n0.894665 0.748021 0.044421 O\n0.397867 0.758284 0.543094 O\n0.124467 0.255856 0.957022 O\n0.605455 0.249723 0.461970 O\n0.497916 0.422534 0.182881 O\n0.982896 0.421455 0.681119 O\n0.505392 0.577774 0.816626 O\n0.997765 0.580095 0.312531 O\n0.429583 0.418730 0.400292 O\n0.927838 0.420268 0.900320 O\n0.569834 0.576542 0.601118 O\n0.068609 0.576423 0.101730 O\n0.315578 0.146661 0.259313 O\n0.818314 0.146077 0.763189 O\n0.680297 0.854091 0.738941 O\n0.184292 0.853880 0.239002 O\n0.556748 0.171245 0.106514 O\n0.053446 0.171519 0.609326 O\n0.444338 0.829501 0.889860 O\n0.939841 0.823947 0.387097 O\n0.619656 0.168574 0.886191 O\n0.134144 0.160971 0.400779 O\n0.371623 0.838422 0.104371 O\n0.873867 0.840518 0.604988 O\n0.712959 0.445356 0.014416 O\n0.216194 0.439600 0.506615 O\n0.289261 0.558950 0.997943 O\n0.789494 0.558631 0.496067 O\n0.672061 0.341825 0.698919 O\n0.188681 0.353393 0.192588 O\n0.310135 0.644269 0.309334 O\n0.811726 0.645417 0.806939 O\n0.869680 0.265539 0.086816 O\n0.374992 0.262574 0.606841 O\n0.126756 0.729718 0.908253 O\n0.625836 0.727815 0.408157 O\n",
"nsites": 75,
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"elements": [
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],
"chemical_system": "Mg-Mo-Na-O",
"density": 3.3463126068977394,
"density_atomic": 0.06640776379170109,
"volume": 1129.38601931018,
"volume_molar": 9.068428774215976,
"formula_full": "Na6 Mg9 Mo12 O48",
"formula_reduced": "Na2Mg3(MoO4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -566.52376597,
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"updated_at": "2021-11-28T01:34:49.751000Z",
"spacegroup": 1
},
{
"id": "mp-1022455",
"created_at": "2022-09-04T14:40:26.238996Z",
"structure_string": "Mg12 Zr2 Sb2\n1.0\n5.306435 0.000000 0.000000\n0.000000 6.073911 0.000000\n0.000000 0.000000 11.244756\nMg Zr Sb\n12 2 2\ndirect\n0.500000 0.247884 0.417649 Mg\n0.500000 0.752116 0.417649 Mg\n0.000000 0.756004 0.080332 Mg\n0.000000 0.243996 0.080332 Mg\n0.000000 0.000000 0.331254 Mg\n0.000000 0.500000 0.335299 Mg\n0.500000 0.747884 0.917649 Mg\n0.500000 0.252116 0.917649 Mg\n0.000000 0.256004 0.580332 Mg\n0.000000 0.743996 0.580332 Mg\n0.000000 0.500000 0.831254 Mg\n0.000000 0.000000 0.835299 Mg\n0.500000 0.000000 0.170191 Zr\n0.500000 0.500000 0.670191 Zr\n0.500000 0.500000 0.167291 Sb\n0.500000 0.000000 0.667291 Sb\n",
"nsites": 16,
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"elements": [
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"Zr",
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],
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"density": 3.2879648342105794,
"density_atomic": 0.044146743554908864,
"volume": 362.427638181274,
"volume_molar": 13.64118907776239,
"formula_full": "Mg12 Zr2 Sb2",
"formula_reduced": "Mg6ZrSb",
"formula_anonymous": "ABC6",
"energy": -45.87886812,
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"updated_at": "2021-11-28T01:35:01.744000Z",
"spacegroup": 38
},
{
"id": "mp-756403",
"created_at": "2022-09-04T14:40:26.232961Z",
"structure_string": "Li3 Ni2 Sb1 O6\n1.0\n1.530540 6.398649 0.000000\n-1.530540 6.398649 0.000000\n0.000000 1.428076 6.005288\nLi Ni Sb O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.676937 0.676937 0.697410 Li\n0.323063 0.323063 0.302590 Li\n0.671777 0.671777 0.147016 Ni\n0.328223 0.328223 0.852984 Ni\n0.000000 0.000000 0.500000 Sb\n0.156335 0.156335 0.407919 O\n0.836270 0.836270 0.072119 O\n0.843665 0.843665 0.592081 O\n0.503641 0.503641 0.721811 O\n0.496359 0.496359 0.278189 O\n0.163730 0.163730 0.927881 O\n",
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"density": 5.025289114294883,
"density_atomic": 0.10201979317060246,
"volume": 117.62423375955112,
"volume_molar": 5.902914104059674,
"formula_full": "Li3 Ni2 Sb1 O6",
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"updated_at": "2021-11-28T01:34:55.106000Z",
"spacegroup": 12
},
{
"id": "mp-1233232",
"created_at": "2022-09-04T14:40:26.260436Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.457625 -0.034709 0.002258\n-0.030974 5.414881 0.006320\n-2.665472 0.028168 15.365012\nMg V O F\n1 6 5 19\ndirect\n0.819042 0.742496 0.150531 Mg\n0.042941 0.982188 0.986200 V\n0.146440 0.470960 0.347762 V\n0.266543 0.030072 0.666036 V\n0.540481 0.448232 0.980229 V\n0.669529 0.001950 0.348700 V\n0.768450 0.480912 0.665429 V\n0.022865 0.212018 0.648103 O\n0.522605 0.295919 0.645487 O\n0.709199 0.196142 0.975892 O\n0.296755 0.823508 0.005470 O\n0.910764 0.252390 0.337156 O\n0.199712 0.289962 0.977928 F\n0.130619 0.738718 0.692420 F\n0.012465 0.017704 0.106161 F\n0.277215 0.455859 0.461153 F\n0.396544 0.085198 0.776718 F\n0.071079 0.564753 0.222204 F\n0.298250 0.934152 0.560294 F\n0.439605 0.582880 0.875302 F\n0.404449 0.237816 0.318466 F\n0.420145 0.741682 0.343575 F\n0.632489 0.769897 0.688738 F\n0.566932 0.494840 0.105830 F\n0.687261 0.042727 0.460469 F\n0.887673 0.422244 0.776740 F\n0.651133 0.935318 0.225963 F\n0.815476 0.571220 0.560201 F\n0.947163 0.926596 0.875077 F\n0.824477 0.696246 0.008955 F\n0.931220 0.755399 0.367528 F\n",
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{
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"created_at": "2022-09-04T14:40:26.297397Z",
"structure_string": "Na4 Cu4 N4\n1.0\n8.769910 0.000000 0.000000\n0.000000 3.551949 0.000000\n0.000000 0.000000 5.874571\nNa Cu N\n4 4 4\ndirect\n0.662448 0.250000 0.067034 Na\n0.162448 0.250000 0.432966 Na\n0.337552 0.750000 0.932966 Na\n0.837552 0.750000 0.567034 Na\n0.547717 0.250000 0.616699 Cu\n0.047717 0.250000 0.883301 Cu\n0.452283 0.750000 0.383301 Cu\n0.952283 0.750000 0.116699 Cu\n0.928107 0.250000 0.199354 N\n0.428107 0.250000 0.300646 N\n0.071893 0.750000 0.800646 N\n0.571893 0.750000 0.699354 N\n",
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},
{
"id": "mp-1444811",
"created_at": "2022-09-04T14:40:26.303137Z",
"structure_string": "Ni4 S8\n1.0\n0.000000 4.733888 4.733888\n4.733888 0.000000 4.733888\n4.733888 4.733888 0.000000\nNi S\n4 8\ndirect\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.362917 0.911250 0.362917 S\n0.362917 0.362917 0.362917 S\n0.362917 0.362917 0.911250 S\n0.911250 0.362917 0.362917 S\n0.887083 0.887083 0.887083 S\n0.887083 0.338750 0.887083 S\n0.338750 0.887083 0.887083 S\n0.887083 0.887083 0.338750 S\n",
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{
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"structure_string": "Mo8 P16 H144 C48 Cl16\n1.0\n13.065639 0.000000 0.000000\n0.000000 13.065639 -0.000000\n0.000000 -0.000000 21.180614\nMo P H C Cl\n8 16 144 48 16\ndirect\n0.247212 0.321894 0.236204 Mo\n0.752788 0.678106 0.736204 Mo\n0.821894 0.252788 0.486204 Mo\n0.178106 0.747212 0.986204 Mo\n0.678106 0.752788 0.263796 Mo\n0.321894 0.247212 0.763796 Mo\n0.252788 0.821894 0.513796 Mo\n0.747212 0.178106 0.013796 Mo\n0.123904 0.210804 0.174814 P\n0.876096 0.789196 0.674814 P\n0.710804 0.376096 0.424814 P\n0.289196 0.623904 0.924814 P\n0.789196 0.876096 0.325186 P\n0.210804 0.123904 0.825186 P\n0.376096 0.710804 0.575186 P\n0.623904 0.289196 0.075186 P\n0.219914 0.437503 0.330320 P\n0.780086 0.562496 0.830320 P\n0.937504 0.280086 0.580320 P\n0.062497 0.719914 0.080320 P\n0.562496 0.780086 0.169680 P\n0.437503 0.219914 0.669680 P\n0.280086 0.937504 0.419680 P\n0.719914 0.062497 0.919680 P\n0.207648 0.194782 0.072472 H\n0.792352 0.805218 0.572472 H\n0.694782 0.292352 0.322472 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"total_magnetization": 2.4665411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.850000Z",
"spacegroup": 194
}
]
}