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{
"id": "mp-608594",
"created_at": "2022-09-04T14:46:52.221525Z",
"structure_string": "Cr2 W2 O8\n1.0\n4.735300 0.002064 0.136873\n0.093073 5.020939 2.415567\n0.004580 -0.006853 5.578550\nCr W O\n2 2 8\ndirect\n0.509273 0.259841 0.259869 Cr\n0.490470 0.740307 0.740700 Cr\n0.999874 0.771462 0.228727 W\n0.999941 0.228902 0.771245 W\n0.190656 0.592637 0.592211 O\n0.809796 0.407023 0.407364 O\n0.784241 0.887636 0.888202 O\n0.215455 0.112349 0.112194 O\n0.703413 0.392406 0.904141 O\n0.296621 0.094456 0.608757 O\n0.296910 0.608824 0.095314 O\n0.703350 0.904156 0.391276 O\n",
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{
"id": "mp-18547",
"created_at": "2022-09-04T14:46:52.223549Z",
"structure_string": "Na4 Gd4 Ge4 O16\n1.0\n5.360624 0.000000 0.000000\n0.000000 6.603265 0.000000\n0.000000 0.000000 11.638519\nNa Gd Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.002116 0.750000 0.278258 Gd\n0.997884 0.250000 0.721742 Gd\n0.497884 0.750000 0.778258 Gd\n0.502116 0.250000 0.221742 Gd\n0.943273 0.250000 0.403572 Ge\n0.556727 0.250000 0.903572 Ge\n0.056727 0.750000 0.596428 Ge\n0.443273 0.750000 0.096428 Ge\n0.791978 0.455714 0.327783 O\n0.291978 0.544286 0.172217 O\n0.208022 0.955714 0.672217 O\n0.708022 0.044286 0.827783 O\n0.208022 0.544286 0.672217 O\n0.708022 0.455714 0.827783 O\n0.791978 0.044286 0.327783 O\n0.291978 0.955714 0.172217 O\n0.177818 0.750000 0.455381 O\n0.677818 0.250000 0.044619 O\n0.822182 0.250000 0.544619 O\n0.322182 0.750000 0.955381 O\n0.731626 0.750000 0.609354 O\n0.231626 0.250000 0.890646 O\n0.268374 0.250000 0.390646 O\n0.768374 0.750000 0.109354 O\n",
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"volume": 411.97588267041033,
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"formula_full": "Na4 Gd4 Ge4 O16",
"formula_reduced": "NaGdGeO4",
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"updated_at": "2021-11-28T01:37:41.998000Z",
"spacegroup": 62
},
{
"id": "mp-1071698",
"created_at": "2022-09-04T14:46:52.291874Z",
"structure_string": "Eu2 Au4\n1.0\n-2.426842 3.715782 4.182282\n2.426842 -3.715782 4.182282\n2.426842 3.715782 -4.182282\nEu Au\n2 4\ndirect\n0.210393 0.460393 0.750000 Eu\n0.789607 0.539607 0.250000 Eu\n0.385384 0.836903 0.548481 Au\n0.614616 0.163097 0.451519 Au\n0.211578 0.163097 0.048481 Au\n0.788422 0.836903 0.951519 Au\n",
"nsites": 6,
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"elements": [
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"density": 12.017797376917661,
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"volume": 150.8568493150327,
"volume_molar": 15.141353019753941,
"formula_full": "Eu2 Au4",
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"formula_anonymous": "AB2",
"energy": -38.13409525,
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"updated_at": "2021-11-28T01:37:38.812000Z",
"spacegroup": 74
},
{
"id": "mp-12974",
"created_at": "2022-09-04T14:46:52.293587Z",
"structure_string": "Pr4 Cd2 Pd4\n1.0\n7.873908 0.000000 0.000000\n0.000000 7.873908 0.000000\n0.000000 0.000000 3.971534\nPr Cd Pd\n4 2 4\ndirect\n0.325469 0.825469 0.500000 Pr\n0.825469 0.674531 0.500000 Pr\n0.174531 0.325469 0.500000 Pr\n0.674531 0.174531 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.373061 0.126939 0.000000 Pd\n0.873061 0.373061 0.000000 Pd\n0.126939 0.626939 0.000000 Pd\n0.626939 0.873061 0.000000 Pd\n",
"nsites": 10,
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"density": 8.187970336668625,
"density_atomic": 0.0406126233025645,
"volume": 246.22886154139533,
"volume_molar": 14.828248633768332,
"formula_full": "Pr4 Cd2 Pd4",
"formula_reduced": "Pr2CdPd2",
"formula_anonymous": "AB2C2",
"energy": -48.95338178,
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"spacegroup": 127
},
{
"id": "mp-1046422",
"created_at": "2022-09-04T14:46:52.376655Z",
"structure_string": "Sr2 Zn2 Cr2 P4 O16\n1.0\n5.489711 -0.071822 -1.153023\n-1.500465 6.371416 -2.363141\n-0.129888 0.045816 9.398631\nSr Zn Cr P O\n2 2 2 4 16\ndirect\n0.252507 0.799855 0.053074 Sr\n0.747493 0.200145 0.946926 Sr\n0.996020 0.379948 0.641421 Zn\n0.003980 0.620052 0.358579 Zn\n0.635921 0.840215 0.546595 Cr\n0.364079 0.159785 0.453405 Cr\n0.390334 0.421376 0.232233 P\n0.609666 0.578624 0.767767 P\n0.834576 0.019836 0.296343 P\n0.165424 0.980164 0.703657 P\n0.808687 0.563890 0.902507 O\n0.660938 0.479396 0.216559 O\n0.659187 0.797695 0.757757 O\n0.948276 0.103380 0.688434 O\n0.339062 0.520604 0.783441 O\n0.038224 0.747260 0.589105 O\n0.961776 0.252740 0.410895 O\n0.266414 0.003749 0.873946 O\n0.340813 0.202305 0.242243 O\n0.733586 0.996251 0.126055 O\n0.191313 0.436110 0.097493 O\n0.357962 0.582286 0.389140 O\n0.642038 0.417714 0.610860 O\n0.618162 0.924716 0.351095 O\n0.051724 0.896620 0.311566 O\n0.381838 0.075284 0.648905 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cr-O-P-Sr-Zn",
"density": 4.0061953547266125,
"density_atomic": 0.07940807363216233,
"volume": 327.422626072487,
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"formula_full": "Sr2 Zn2 Cr2 P4 O16",
"formula_reduced": "SrZnCr(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -196.62480607,
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"updated_at": "2021-11-28T01:37:41.592000Z",
"spacegroup": 2
},
{
"id": "mp-1246484",
"created_at": "2022-09-04T14:46:52.386285Z",
"structure_string": "Mg2 In2 W2 S8\n1.0\n6.535516 0.001427 3.772851\n2.172503 6.185114 3.785575\n-0.013547 0.006004 7.569173\nMg In W S\n2 2 2 8\ndirect\n0.873732 0.876201 0.876232 Mg\n0.126180 0.123800 0.123794 Mg\n0.499974 0.500123 0.499898 In\n0.999942 0.499961 0.500110 In\n0.499984 0.500013 0.999987 W\n0.500081 0.999823 0.500008 W\n0.722279 0.747282 0.747443 S\n0.267690 0.239351 0.725285 S\n0.267718 0.725275 0.239275 S\n0.717057 0.252617 0.252595 S\n0.732256 0.274797 0.760736 S\n0.282991 0.747346 0.747441 S\n0.277744 0.252694 0.252622 S\n0.732375 0.760712 0.274575 S\n",
"nsites": 14,
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"elements": [
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"W",
"S"
],
"chemical_system": "In-Mg-S-W",
"density": 4.894632345333241,
"density_atomic": 0.045727534885328165,
"volume": 306.1612666221364,
"volume_molar": 13.169616020417108,
"formula_full": "Mg2 In2 W2 S8",
"formula_reduced": "MgInWS4",
"formula_anonymous": "ABCD4",
"energy": -79.9310317,
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"updated_at": "2021-11-28T01:37:45.914000Z",
"spacegroup": 74
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{
"id": "mp-1180767",
"created_at": "2022-09-04T14:46:52.423105Z",
"structure_string": "K2 Cr2 F6\n1.0\n-3.066305 3.066305 4.117783\n3.066305 -3.066305 4.117783\n3.066305 3.066305 -4.117783\nK Cr F\n2 2 6\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.767300 0.267300 0.034601 F\n0.732700 0.767300 0.500000 F\n0.267300 0.232700 0.500000 F\n0.232700 0.732700 0.965399 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.175773579602365,
"density_atomic": 0.06457223966124792,
"volume": 154.86531135455337,
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"formula_full": "K2 Cr2 F6",
"formula_reduced": "KCrF3",
"formula_anonymous": "ABC3",
"energy": -62.306271970000005,
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"spacegroup": 140
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{
"id": "mp-1026544",
"created_at": "2022-09-04T14:46:52.485020Z",
"structure_string": "Rb1 Mg14 Ti1\n1.0\n6.533270 -0.050789 0.000000\n-3.310620 5.734161 0.000000\n0.000000 0.000000 10.459367\nRb Mg Ti\n1 14 1\ndirect\n0.159519 0.829759 0.125000 Rb\n0.165926 0.332963 0.625000 Mg\n0.168404 0.834202 0.625000 Mg\n0.661664 0.331363 0.125000 Mg\n0.666908 0.330577 0.625000 Mg\n0.661664 0.830299 0.125000 Mg\n0.666908 0.836330 0.625000 Mg\n0.335467 0.181449 0.382714 Mg\n0.335467 0.181449 0.867286 Mg\n0.335467 0.654019 0.382714 Mg\n0.335467 0.654019 0.867286 Mg\n0.840701 0.170351 0.367817 Mg\n0.840701 0.170351 0.882183 Mg\n0.818414 0.659207 0.389764 Mg\n0.818414 0.659207 0.860236 Mg\n0.188911 0.344455 0.125000 Ti\n",
"nsites": 16,
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"elements": [
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],
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"volume": 390.0787343614735,
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"formula_full": "Rb1 Mg14 Ti1",
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"energy": -27.9158885,
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"spacegroup": 38
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{
"id": "mp-760393",
"created_at": "2022-09-04T14:46:52.247091Z",
"structure_string": "Li16 Mn4 O4 F16\n1.0\n-0.000005 -7.104108 -4.113051\n-7.104144 -0.000005 -4.113054\n7.104142 0.000007 -4.113052\nLi Mn O F\n16 4 4 16\ndirect\n0.469863 0.366566 0.163571 Li\n0.469863 0.866566 0.663572 Li\n0.969863 0.116566 0.413572 Li\n0.969863 0.616566 0.913571 Li\n0.297004 0.586430 0.616567 Li\n0.297004 0.086430 0.116566 Li\n0.797004 0.336430 0.866567 Li\n0.797004 0.836430 0.366567 Li\n0.702995 0.913571 0.883435 Li\n0.702995 0.413571 0.383435 Li\n0.202995 0.663571 0.133434 Li\n0.202995 0.163571 0.633435 Li\n0.530136 0.133434 0.336430 Li\n0.530136 0.633434 0.836430 Li\n0.030136 0.883434 0.586430 Li\n0.030136 0.383434 0.086430 Li\n0.500010 0.749998 0.249991 Mn\n0.000004 0.499996 0.499996 Mn\n0.499999 0.250003 0.749995 Mn\n0.999994 0.999999 0.000003 Mn\n0.500000 0.500002 0.000003 O\n0.500000 0.999999 0.500000 O\n0.999999 0.250000 0.250000 O\n0.000000 0.749998 0.749999 O\n0.458213 0.616436 0.425351 F\n0.458212 0.116435 0.925351 F\n0.958212 0.366437 0.675351 F\n0.958213 0.866434 0.175350 F\n0.691084 0.175351 0.133564 F\n0.691085 0.675352 0.633564 F\n0.191085 0.925351 0.383563 F\n0.191085 0.425350 0.883564 F\n0.308915 0.324648 0.366437 F\n0.308916 0.824650 0.866437 F\n0.808915 0.074649 0.616437 F\n0.808915 0.574650 0.116436 F\n0.541788 0.883564 0.074650 F\n0.541787 0.383564 0.574650 F\n0.041787 0.633565 0.324650 F\n0.041787 0.133564 0.824650 F\n",
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"volume": 415.1601044672463,
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"formula_full": "Li16 Mn4 O4 F16",
"formula_reduced": "Li4MnOF4",
"formula_anonymous": "ABC4D4",
"energy": -230.81744575,
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{
"id": "mp-1182261",
"created_at": "2022-09-04T14:46:52.254070Z",
"structure_string": "Ca4 B12 O32\n1.0\n11.536947 0.000000 0.000000\n0.000000 5.950580 0.000000\n0.000000 2.777551 8.213960\nCa B O\n4 12 32\ndirect\n0.208698 0.275305 0.635792 Ca\n0.708698 0.724695 0.864208 Ca\n0.791302 0.724695 0.364208 Ca\n0.291302 0.275305 0.135792 Ca\n0.289000 0.697390 0.832921 B\n0.789000 0.302610 0.667079 B\n0.711000 0.302610 0.167079 B\n0.211000 0.697390 0.332921 B\n0.453347 0.516341 0.719189 B\n0.953347 0.483659 0.780811 B\n0.546653 0.483659 0.280811 B\n0.046653 0.516341 0.219189 B\n0.332758 0.853072 0.537251 B\n0.832758 0.146928 0.962749 B\n0.667242 0.146928 0.462749 B\n0.167242 0.853072 0.037251 B\n0.355212 0.497331 0.842128 O\n0.855212 0.502669 0.657872 O\n0.644788 0.502669 0.157872 O\n0.144788 0.497331 0.342128 O\n0.277777 0.878987 0.689510 O\n0.777777 0.121013 0.810490 O\n0.722223 0.121013 0.310490 O\n0.222223 0.878987 0.189510 O\n0.443984 0.734798 0.579990 O\n0.943984 0.265202 0.920010 O\n0.556016 0.265202 0.420010 O\n0.056016 0.734798 0.079990 O\n0.242245 0.689649 0.979235 O\n0.742245 0.310351 0.520765 O\n0.757755 0.310351 0.020765 O\n0.257755 0.689649 0.479235 O\n0.563680 0.497111 0.792732 O\n0.063680 0.502889 0.707268 O\n0.436320 0.502889 0.207268 O\n0.936320 0.497111 0.292732 O\n0.434908 0.310783 0.668345 O\n0.934908 0.689217 0.831655 O\n0.565092 0.689217 0.331655 O\n0.065092 0.310783 0.168345 O\n0.327002 0.078096 0.411116 O\n0.827002 0.921904 0.088884 O\n0.672998 0.921904 0.588884 O\n0.172998 0.078096 0.911116 O\n0.010729 0.044414 0.553652 O\n0.510729 0.955586 0.946348 O\n0.989271 0.955586 0.446348 O\n0.489271 0.044414 0.053652 O\n",
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"elements": [
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"density": 2.361751042421827,
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"formula_full": "Ca4 B12 O32",
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},
{
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"structure_string": "Li1 Hg2 Pd1\n1.0\n0.000000 3.320777 3.320777\n3.320777 0.000000 3.320777\n3.320777 3.320777 0.000000\nLi Hg Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.000000 0.000000 0.000000 Pd\n",
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],
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"formula_full": "Li1 Hg2 Pd1",
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},
{
"id": "mp-774819",
"created_at": "2022-09-04T14:46:39.583558Z",
"structure_string": "Li8 Ni12 Sb4 O32\n1.0\n8.360915 0.000000 0.000000\n0.000000 8.360915 0.000000\n0.000000 0.000000 8.360915\nLi Ni Sb O\n8 12 4 32\ndirect\n0.998691 0.998691 0.998691 Li\n0.251309 0.251309 0.251309 Li\n0.248691 0.748691 0.751309 Li\n0.501309 0.001309 0.498691 Li\n0.498691 0.501309 0.001309 Li\n0.751309 0.248691 0.748691 Li\n0.748691 0.751309 0.248691 Li\n0.001309 0.498691 0.501309 Li\n0.122548 0.127452 0.625000 Ni\n0.125000 0.377452 0.872548 Ni\n0.127452 0.625000 0.122548 Ni\n0.372548 0.375000 0.622548 Ni\n0.375000 0.622548 0.372548 Ni\n0.377452 0.872548 0.125000 Ni\n0.622548 0.372548 0.375000 Ni\n0.625000 0.122548 0.127452 Ni\n0.627452 0.875000 0.877452 Ni\n0.872548 0.125000 0.377452 Ni\n0.875000 0.877452 0.627452 Ni\n0.877452 0.627452 0.875000 Ni\n0.125000 0.875000 0.375000 Sb\n0.375000 0.125000 0.875000 Sb\n0.625000 0.625000 0.625000 Sb\n0.875000 0.375000 0.125000 Sb\n0.106301 0.115024 0.379922 O\n0.120078 0.893699 0.615024 O\n0.109020 0.609020 0.890980 O\n0.134976 0.143699 0.870078 O\n0.115024 0.379922 0.106301 O\n0.140980 0.359020 0.640980 O\n0.129922 0.634976 0.356301 O\n0.143699 0.870078 0.134976 O\n0.356301 0.129922 0.634976 O\n0.370078 0.365024 0.856301 O\n0.359020 0.640980 0.140980 O\n0.384976 0.620078 0.606301 O\n0.365024 0.856301 0.370078 O\n0.390980 0.390980 0.390980 O\n0.379922 0.106301 0.115024 O\n0.393699 0.884976 0.879922 O\n0.606301 0.384976 0.620078 O\n0.620078 0.606301 0.384976 O\n0.609020 0.890980 0.109020 O\n0.634976 0.356301 0.129922 O\n0.615024 0.120078 0.893699 O\n0.640980 0.140980 0.359020 O\n0.629922 0.865024 0.643699 O\n0.643699 0.629922 0.865024 O\n0.856301 0.370078 0.365024 O\n0.870078 0.134976 0.143699 O\n0.859020 0.859020 0.859020 O\n0.884976 0.879922 0.393699 O\n0.865024 0.643699 0.629922 O\n0.890980 0.109020 0.609020 O\n0.879922 0.393699 0.884976 O\n0.893699 0.615024 0.120078 O\n",
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"elements": [
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],
"chemical_system": "Li-Ni-O-Sb",
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"formula_full": "Li8 Ni12 Sb4 O32",
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}
]
}