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{
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{
"id": "mp-1516493",
"created_at": "2022-09-04T14:42:16.261855Z",
"structure_string": "Ba4 Ca4 Eu4 Nb4 O24\n1.0\n8.513150 0.000000 0.000000\n0.000000 8.470682 0.000000\n0.000000 0.000000 8.483193\nBa Ca Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.750000 Ca\n0.250000 0.750000 0.250000 Ca\n0.750000 0.250000 0.250000 Ca\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.017336 0.188997 0.286956 O\n0.982664 0.811003 0.286956 O\n0.982664 0.188997 0.713044 O\n0.017336 0.811003 0.713044 O\n0.306335 0.017717 0.202599 O\n0.306335 0.982283 0.797401 O\n0.693665 0.982283 0.202599 O\n0.693665 0.017717 0.797401 O\n0.219592 0.283184 0.015972 O\n0.780408 0.283184 0.984028 O\n0.219592 0.716816 0.984028 O\n0.780408 0.716816 0.015972 O\n0.482664 0.311003 0.213044 O\n0.517336 0.688997 0.213044 O\n0.517336 0.311003 0.786956 O\n0.482664 0.688997 0.786956 O\n0.193665 0.482283 0.297401 O\n0.193665 0.517717 0.702599 O\n0.806335 0.517717 0.297401 O\n0.806335 0.482283 0.702599 O\n0.280408 0.216816 0.484028 O\n0.719592 0.216816 0.515972 O\n0.280408 0.783184 0.515972 O\n0.719592 0.783184 0.484028 O\n",
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{
"id": "mp-757152",
"created_at": "2022-09-04T14:42:16.274697Z",
"structure_string": "V4 Bi8 O22\n1.0\n11.329797 0.000000 0.000000\n0.000000 5.716428 0.000000\n0.000000 2.673895 7.686481\nV Bi O\n4 8 22\ndirect\n0.758857 0.080797 0.003019 V\n0.512300 0.509739 0.977133 V\n0.258857 0.919203 0.996981 V\n0.012300 0.490261 0.022867 V\n0.752425 0.743076 0.654963 Bi\n0.746539 0.401200 0.330949 Bi\n0.497243 0.799490 0.346377 Bi\n0.506116 0.151975 0.662512 Bi\n0.252425 0.256924 0.345037 Bi\n0.246539 0.598800 0.669051 Bi\n0.006116 0.848025 0.337488 Bi\n0.997243 0.200510 0.653623 Bi\n0.910598 0.655557 0.093490 O\n0.877802 0.509599 0.498626 O\n0.887509 0.029691 0.477061 O\n0.883897 0.217286 0.053350 O\n0.710804 0.842138 0.184676 O\n0.787824 0.036005 0.805017 O\n0.643612 0.302228 0.963190 O\n0.637172 0.041038 0.488227 O\n0.627385 0.526029 0.512584 O\n0.583003 0.757155 0.816340 O\n0.520216 0.460908 0.200065 O\n0.410598 0.344443 0.906510 O\n0.387509 0.970309 0.522939 O\n0.377802 0.490401 0.501374 O\n0.383897 0.782714 0.946650 O\n0.210804 0.157862 0.815324 O\n0.287824 0.963995 0.194983 O\n0.143612 0.697772 0.036810 O\n0.127385 0.473971 0.487416 O\n0.137172 0.958962 0.511773 O\n0.020216 0.539092 0.799934 O\n0.083003 0.242845 0.183660 O\n",
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"elements": [
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],
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"density_atomic": 0.06829745060488848,
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"formula_full": "V4 Bi8 O22",
"formula_reduced": "V2Bi4O11",
"formula_anonymous": "A2B4C11",
"energy": -243.98600799,
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"spacegroup": 4
},
{
"id": "mp-758601",
"created_at": "2022-09-04T14:42:16.293070Z",
"structure_string": "Mn2 F6\n1.0\n4.435335 2.793690 0.000000\n-4.435335 2.793690 0.000000\n0.000000 0.069330 4.771199\nMn F\n2 6\ndirect\n0.330142 0.669858 0.500000 Mn\n0.669858 0.330142 0.500000 Mn\n0.350440 0.977486 0.284454 F\n0.977486 0.350440 0.284454 F\n0.620330 0.620330 0.281809 F\n0.379670 0.379670 0.718191 F\n0.022514 0.649560 0.715546 F\n0.649560 0.022514 0.715546 F\n",
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"formula_full": "Mn2 F6",
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{
"id": "mp-1234294",
"created_at": "2022-09-04T14:42:16.257173Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.885525 -0.047257 -0.515534\n-3.012503 5.196843 0.047757\n-0.797436 -0.412840 9.830970\nMg Ti V O\n1 3 5 16\ndirect\n0.811246 0.896537 0.451118 Mg\n0.281545 0.890738 0.209308 Ti\n0.266408 0.369550 0.206215 Ti\n0.254547 0.145538 0.737113 Ti\n0.155135 0.578366 0.516393 V\n0.737401 0.854216 0.167076 V\n0.675276 0.330206 0.986509 V\n0.712261 0.114667 0.704466 V\n0.745776 0.607307 0.723271 V\n0.013904 0.760732 0.588559 O\n0.145175 0.573480 0.336185 O\n0.346361 0.676672 0.097002 O\n0.096091 0.043209 0.301026 O\n0.920670 0.964481 0.798797 O\n0.004637 0.248615 0.581910 O\n0.612681 0.014078 0.306244 O\n0.600688 0.580082 0.306962 O\n0.369559 0.182890 0.101580 O\n0.524379 0.756017 0.587396 O\n0.464191 0.460454 0.839054 O\n0.456056 0.021721 0.835570 O\n0.507475 0.270490 0.610076 O\n0.862447 0.683206 0.087694 O\n0.908309 0.468700 0.825518 O\n0.871536 0.185326 0.089249 O\n",
"nsites": 25,
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"Ti",
"V",
"O"
],
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"formula_full": "Mg1 Ti3 V5 O16",
"formula_reduced": "MgTi3V5O16",
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},
{
"id": "mp-1075723",
"created_at": "2022-09-04T14:42:16.294336Z",
"structure_string": "Mg10 Si18\n1.0\n5.417024 0.000000 0.000000\n2.548738 7.009401 0.000000\n2.391720 1.552889 12.756553\nMg Si\n10 18\ndirect\n0.749353 0.933571 0.287209 Mg\n0.882657 0.831316 0.510786 Mg\n0.938682 0.407147 0.454315 Mg\n0.719025 0.501857 0.689823 Mg\n0.525916 0.267914 0.399257 Mg\n0.254845 0.033920 0.591184 Mg\n0.617360 0.892976 0.941243 Mg\n0.311056 0.904881 0.165052 Mg\n0.293512 0.243595 0.786696 Mg\n0.989639 0.665883 0.101923 Mg\n0.333898 0.672983 0.880947 Si\n0.581521 0.530081 0.059190 Si\n0.895906 0.084247 0.777230 Si\n0.170165 0.610286 0.296883 Si\n0.117041 0.715759 0.721736 Si\n0.849992 0.294829 0.204846 Si\n0.678557 0.189289 0.601622 Si\n0.619565 0.608288 0.298316 Si\n0.648823 0.326345 0.906973 Si\n0.184159 0.048404 0.360242 Si\n0.699179 0.104391 0.091052 Si\n0.066799 0.997006 0.950832 Si\n0.637234 0.875266 0.732562 Si\n0.298328 0.314638 0.207490 Si\n0.252572 0.228859 0.008567 Si\n0.965028 0.525059 0.912480 Si\n0.450410 0.721284 0.473496 Si\n0.268376 0.470085 0.588287 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
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"density": 2.5663597478417404,
"density_atomic": 0.057807345570663665,
"volume": 484.3675094157855,
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -107.2431814,
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"updated_at": "2021-11-28T01:35:39.825000Z",
"spacegroup": 1
},
{
"id": "mp-1096507",
"created_at": "2022-09-04T14:42:16.297035Z",
"structure_string": "Na1 Mg2 Hg1\n1.0\n-6.173545 6.218051 8.787708\n6.173545 -6.218051 8.787708\n6.173545 6.218051 -8.787708\nNa Mg Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.257820 0.257820 Mg\n0.000000 0.742180 0.742180 Mg\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"formula_full": "Na1 Mg2 Hg1",
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{
"id": "mp-680339",
"created_at": "2022-09-04T14:42:16.764276Z",
"structure_string": "Mn16 Si28\n1.0\n5.503129 0.000000 0.000000\n0.000000 5.503129 0.000000\n0.000000 0.000000 17.358557\nMn Si\n16 28\ndirect\n0.000000 0.000000 0.250000 Mn\n0.000000 0.500000 0.808307 Mn\n0.500000 0.000000 0.691693 Mn\n0.500000 0.500000 0.369902 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.130098 Mn\n0.500000 0.000000 0.434988 Mn\n0.000000 0.000000 0.750000 Mn\n0.500000 0.000000 0.934988 Mn\n0.500000 0.500000 0.630098 Mn\n0.000000 0.500000 0.065012 Mn\n0.000000 0.500000 0.308307 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.191693 Mn\n0.000000 0.500000 0.565012 Mn\n0.500000 0.500000 0.869902 Mn\n0.800906 0.844385 0.112887 Si\n0.770479 0.346419 0.460920 Si\n0.800906 0.155615 0.612887 Si\n0.346419 0.229521 0.539080 Si\n0.678712 0.158827 0.317445 Si\n0.229521 0.346419 0.960920 Si\n0.678712 0.841173 0.817445 Si\n0.158827 0.678712 0.182555 Si\n0.653581 0.229521 0.039080 Si\n0.155615 0.800906 0.887113 Si\n0.666145 0.333855 0.750000 Si\n0.770479 0.653581 0.960920 Si\n0.158827 0.321288 0.682555 Si\n0.333855 0.333855 0.250000 Si\n0.321288 0.841173 0.317445 Si\n0.653581 0.770479 0.539080 Si\n0.841173 0.321288 0.182555 Si\n0.844385 0.800906 0.387113 Si\n0.844385 0.199094 0.887113 Si\n0.199094 0.155615 0.112887 Si\n0.841173 0.678712 0.682555 Si\n0.229521 0.653581 0.460920 Si\n0.199094 0.844385 0.612887 Si\n0.155615 0.199094 0.387113 Si\n0.321288 0.158827 0.817445 Si\n0.666145 0.666145 0.250000 Si\n0.333855 0.666145 0.750000 Si\n0.346419 0.770479 0.039080 Si\n",
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"formula_full": "Mn16 Si28",
"formula_reduced": "Mn4Si7",
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{
"id": "mp-1105094",
"created_at": "2022-09-04T14:42:16.920823Z",
"structure_string": "Tl4 Hg4 Cl12\n1.0\n4.491792 0.000000 0.000000\n0.000000 9.512382 0.000000\n0.000000 0.000000 14.158436\nTl Hg Cl\n4 4 12\ndirect\n0.250000 0.450626 0.332808 Tl\n0.250000 0.950626 0.167192 Tl\n0.750000 0.549374 0.667192 Tl\n0.750000 0.049374 0.832808 Tl\n0.250000 0.174521 0.545960 Hg\n0.250000 0.674521 0.954040 Hg\n0.750000 0.825479 0.454040 Hg\n0.750000 0.325479 0.045960 Hg\n0.250000 0.271193 0.704110 Cl\n0.250000 0.771193 0.795890 Cl\n0.750000 0.728807 0.295890 Cl\n0.750000 0.228807 0.204110 Cl\n0.250000 0.155517 0.984513 Cl\n0.250000 0.655517 0.515487 Cl\n0.750000 0.844483 0.015487 Cl\n0.750000 0.344483 0.484513 Cl\n0.250000 0.042954 0.398346 Cl\n0.250000 0.542954 0.101654 Cl\n0.750000 0.957046 0.601654 Cl\n0.750000 0.457046 0.898346 Cl\n",
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"volume": 604.9565757474827,
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{
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"structure_string": "Sc1 Ga1 Ru2\n1.0\n0.000000 3.123551 3.123551\n3.123551 0.000000 3.123551\n3.123551 3.123551 0.000000\nSc Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-580539",
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"structure_string": "Gd3 Al1 C1\n1.0\n4.942627 0.000000 0.000000\n0.000000 4.942627 0.000000\n0.000000 0.000000 4.942627\nGd Al C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
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"updated_at": "2021-11-28T01:35:34.336000Z",
"spacegroup": 221
},
{
"id": "mp-1238961",
"created_at": "2022-09-04T14:42:17.055870Z",
"structure_string": "Ta2 O5\n1.0\n3.867548 0.000000 0.000000\n0.000000 3.862778 0.000000\n0.000000 1.237180 6.559993\nTa O\n2 5\ndirect\n0.000000 0.326997 0.788592 Ta\n0.000000 0.673003 0.211408 Ta\n0.500000 0.274698 0.782625 O\n0.500000 0.725302 0.217375 O\n0.000000 0.783614 0.875714 O\n0.000000 0.216386 0.124286 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 7.4873329497411385,
"density_atomic": 0.07142647249784415,
"volume": 98.00287981758136,
"volume_molar": 8.431244816383401,
"formula_full": "Ta2 O5",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
"energy": -71.73406986,
"energy_per_atom": -10.247724265714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"updated_at": "2021-11-28T01:35:41.092000Z",
"spacegroup": 10
},
{
"id": "mp-19878",
"created_at": "2022-09-04T14:42:17.076620Z",
"structure_string": "Yb4 Mn4 Ge4\n1.0\n4.236643 0.000000 0.000000\n0.000000 7.195436 0.000000\n0.000000 0.000000 7.618259\nYb Mn Ge\n4 4 4\ndirect\n0.750000 0.989621 0.683449 Yb\n0.250000 0.010379 0.316551 Yb\n0.250000 0.510379 0.183449 Yb\n0.750000 0.489621 0.816551 Yb\n0.750000 0.870448 0.057048 Mn\n0.250000 0.629552 0.557048 Mn\n0.750000 0.370448 0.442952 Mn\n0.250000 0.129552 0.942952 Mn\n0.750000 0.213234 0.111936 Ge\n0.250000 0.786766 0.888064 Ge\n0.250000 0.286766 0.611936 Ge\n0.750000 0.713234 0.388064 Ge\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Mn-Yb",
"density": 8.597841150511464,
"density_atomic": 0.05167095973070434,
"volume": 232.23876743418145,
"volume_molar": 11.654787895146207,
"formula_full": "Yb4 Mn4 Ge4",
"formula_reduced": "YbMnGe",
"formula_anonymous": "ABC",
"energy": -65.89607866,
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"updated_at": "2021-11-28T01:35:39.679000Z",
"spacegroup": 62
}
]
}