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{
"id": "mp-4271",
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"structure_string": "Eu2 Ta2 O8\n1.0\n5.632070 3.581244 0.000000\n-5.632070 3.581244 0.000000\n0.000000 3.292252 3.958528\nEu Ta O\n2 2 8\ndirect\n0.633354 0.366646 0.750000 Eu\n0.366646 0.633354 0.250000 Eu\n0.097456 0.902544 0.750000 Ta\n0.902544 0.097456 0.250000 Ta\n0.796064 0.735594 0.205760 O\n0.264406 0.203936 0.294240 O\n0.203936 0.264406 0.794240 O\n0.735594 0.796064 0.705760 O\n0.359184 0.944395 0.837744 O\n0.055605 0.640816 0.662256 O\n0.640816 0.055605 0.162256 O\n0.944395 0.359184 0.337744 O\n",
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{
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"structure_string": "Y16 Cd4 Ru4\n1.0\n0.000000 6.834333 6.834333\n6.834333 0.000000 6.834333\n6.834333 6.834333 0.000000\nY Cd Ru\n16 4 4\ndirect\n0.438953 0.438953 0.061047 Y\n0.061047 0.061047 0.438953 Y\n0.438953 0.061047 0.061047 Y\n0.847114 0.847114 0.847114 Y\n0.689452 0.310548 0.310548 Y\n0.061047 0.438953 0.438953 Y\n0.310548 0.689452 0.689452 Y\n0.310548 0.310548 0.689452 Y\n0.847114 0.847114 0.458658 Y\n0.689452 0.689452 0.310548 Y\n0.458658 0.847114 0.847114 Y\n0.061047 0.438953 0.061047 Y\n0.847114 0.458658 0.847114 Y\n0.438953 0.061047 0.438953 Y\n0.310548 0.689452 0.310548 Y\n0.689452 0.310548 0.689452 Y\n0.079988 0.760036 0.079988 Cd\n0.079988 0.079988 0.760036 Cd\n0.760036 0.079988 0.079988 Cd\n0.079988 0.079988 0.079988 Cd\n0.639681 0.080956 0.639681 Ru\n0.639681 0.639681 0.639681 Ru\n0.639681 0.639681 0.080956 Ru\n0.080956 0.639681 0.639681 Ru\n",
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"formula_full": "Y16 Cd4 Ru4",
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"updated_at": "2021-11-28T01:34:28.855000Z",
"spacegroup": 216
},
{
"id": "mp-1060787",
"created_at": "2022-09-04T14:39:06.041287Z",
"structure_string": "Rb1 P1\n1.0\n4.428720 -2.443925 0.000000\n4.428720 2.443925 0.000000\n3.080076 0.000000 4.012413\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 P\n",
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"spacegroup": 166
},
{
"id": "mp-1063566",
"created_at": "2022-09-04T14:39:06.419765Z",
"structure_string": "Mg1 Sc2 Ru1\n1.0\n3.265402 0.000000 0.000000\n0.000000 3.265402 0.000000\n0.000000 0.000000 7.638526\nMg Sc Ru\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.800363 Sc\n0.500000 0.500000 0.199637 Sc\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"density": 4.389182897916208,
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"volume": 81.4484586518279,
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"formula_full": "Mg1 Sc2 Ru1",
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{
"id": "mp-1264119",
"created_at": "2022-09-04T14:39:05.599719Z",
"structure_string": "Yb12 Si8 Cl4 O32\n1.0\n6.252856 0.010613 0.007981\n0.011723 6.955592 -0.024092\n0.022093 -0.061870 18.064142\nYb Si Cl O\n12 8 4 32\ndirect\n0.128834 0.016597 0.094061 Yb\n0.627565 0.481125 0.905453 Yb\n0.370217 0.519129 0.405841 Yb\n0.884598 0.287317 0.249793 Yb\n0.115156 0.711332 0.749805 Yb\n0.617573 0.789232 0.248718 Yb\n0.868402 0.981531 0.905259 Yb\n0.382349 0.211077 0.750339 Yb\n0.376593 0.519652 0.095171 Yb\n0.124477 0.025425 0.405622 Yb\n0.629182 0.479511 0.594386 Yb\n0.874511 0.975471 0.593960 Yb\n0.632468 0.015265 0.397702 Si\n0.629574 0.014964 0.101450 Si\n0.366251 0.985424 0.898747 Si\n0.369093 0.982160 0.601377 Si\n0.129598 0.479191 0.601287 Si\n0.873125 0.512866 0.100904 Si\n0.870881 0.523203 0.399640 Si\n0.128722 0.487268 0.899857 Si\n0.233888 0.572476 0.249650 Cl\n0.733912 0.929239 0.749632 Cl\n0.270112 0.075823 0.250298 Cl\n0.765191 0.426767 0.750402 Cl\n0.287006 0.469265 0.827779 O\n0.034389 0.332101 0.117387 O\n0.030177 0.341653 0.381612 O\n0.716356 0.510152 0.472136 O\n0.526576 0.800257 0.908559 O\n0.780383 0.001793 0.027818 O\n0.789537 0.030344 0.325771 O\n0.033059 0.706056 0.409401 O\n0.969690 0.660833 0.618604 O\n0.528512 0.164860 0.618195 O\n0.970140 0.301498 0.910190 O\n0.289003 0.464983 0.673148 O\n0.283423 0.488942 0.528403 O\n0.468337 0.835833 0.118385 O\n0.215845 0.993903 0.528701 O\n0.211413 0.967884 0.673610 O\n0.783362 0.006676 0.471071 O\n0.209199 0.002082 0.970678 O\n0.036594 0.694441 0.090548 O\n0.791852 0.030704 0.172295 O\n0.530923 0.163485 0.882849 O\n0.967783 0.296304 0.590685 O\n0.719193 0.498124 0.028330 O\n0.284774 0.507301 0.972030 O\n0.209083 0.969539 0.826537 O\n0.962901 0.664244 0.883291 O\n0.464801 0.194789 0.407639 O\n0.534958 0.801302 0.592130 O\n0.468589 0.198808 0.090874 O\n0.710139 0.537390 0.327777 O\n0.473772 0.831556 0.381107 O\n0.715967 0.530854 0.173105 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Cl-O-Si-Yb",
"density": 6.245647183837365,
"density_atomic": 0.07127959784442174,
"volume": 785.6385514720254,
"volume_molar": 8.448617756155432,
"formula_full": "Yb12 Si8 Cl4 O32",
"formula_reduced": "Yb3Si2ClO8",
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"energy": -395.22090248,
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"spacegroup": 2
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{
"id": "mp-1349240",
"created_at": "2022-09-04T14:39:06.046774Z",
"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n-5.557385 0.000000 0.000000\n2.779578 4.843774 0.000000\n-0.069573 -3.085289 -22.839976\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.609866 0.940228 0.154084 Sr\n0.200912 0.652321 0.045484 La\n0.401411 0.551926 0.348562 La\n0.036310 0.224760 0.256007 La\n0.198060 0.156748 0.551570 La\n0.801830 0.844134 0.446953 La\n0.996661 0.757142 0.750798 La\n0.600985 0.445216 0.647435 La\n0.786946 0.361585 0.948976 La\n0.400024 0.046428 0.847826 La\n0.267102 0.619226 0.202825 Mg\n0.934629 0.283316 0.094853 Ga\n0.702099 0.899613 0.298580 Ga\n0.500431 0.499656 0.499522 Ga\n0.099760 0.199473 0.401854 Ga\n0.299675 0.100729 0.699687 Ga\n0.899258 0.800593 0.599377 Ga\n0.099823 0.700356 0.899086 Ga\n0.698744 0.400719 0.799160 Ga\n0.503646 0.995687 0.000984 Ga\n0.664803 0.681542 0.066217 O\n0.651681 0.215445 0.046246 O\n0.494104 0.290762 0.262863 O\n0.487242 0.789179 0.241738 O\n0.155058 0.218113 0.034031 O\n0.424590 0.992677 0.355609 O\n0.103452 0.393416 0.159070 O\n0.287084 0.900620 0.467343 O\n0.107124 0.904807 0.131090 O\n0.266865 0.412174 0.441231 O\n0.978890 0.826085 0.249755 O\n0.238251 0.584707 0.559471 O\n0.931806 0.991135 0.362174 O\n0.083782 0.499854 0.666935 O\n0.921779 0.499388 0.336413 O\n0.062948 0.013613 0.641528 O\n0.762397 0.419416 0.441721 O\n0.038182 0.185696 0.759799 O\n0.737215 0.584194 0.560032 O\n0.881324 0.099620 0.866122 O\n0.718634 0.098475 0.533470 O\n0.861289 0.613187 0.842265 O\n0.563512 0.014887 0.641134 O\n0.837544 0.792056 0.960248 O\n0.537515 0.184578 0.759358 O\n0.518091 0.700176 0.733627 O\n0.362348 0.615176 0.840188 O\n0.338124 0.787091 0.956966 O\n0.326111 0.301712 0.933210 O\n",
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{
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"structure_string": "Hf2 V4\n1.0\n-2.625408 2.625408 3.565635\n2.625408 -2.625408 3.565635\n2.625408 2.625408 -3.565635\nHf V\n2 4\ndirect\n0.500000 0.500000 0.000000 Hf\n0.250000 0.750000 0.500000 Hf\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n",
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"spacegroup": 141
},
{
"id": "mp-1074455",
"created_at": "2022-09-04T14:39:06.054452Z",
"structure_string": "Mg8 Si6\n1.0\n4.849521 0.000000 0.000000\n-1.208814 7.404853 0.000000\n-1.306712 -1.101817 8.134447\nMg Si\n8 6\ndirect\n0.669346 0.473896 0.851508 Mg\n0.775440 0.031301 0.982681 Mg\n0.792356 0.024294 0.600714 Mg\n0.219026 0.022514 0.373118 Mg\n0.568963 0.742934 0.241714 Mg\n0.082254 0.417148 0.550382 Mg\n0.043641 0.420902 0.164744 Mg\n0.194795 0.742869 0.802756 Mg\n0.348279 0.080238 0.730722 Si\n0.137055 0.309910 0.856225 Si\n0.733044 0.156189 0.301078 Si\n0.638825 0.654560 0.584847 Si\n0.021700 0.758132 0.096549 Si\n0.525247 0.415102 0.363071 Si\n",
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"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
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"spacegroup": 1
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{
"id": "mp-1180514",
"created_at": "2022-09-04T14:39:06.058183Z",
"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
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"elements": [
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],
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"formula_full": "Li1 Ti1 S2 O2",
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"spacegroup": 12
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{
"id": "mp-1247603",
"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
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},
{
"id": "mp-725933",
"created_at": "2022-09-04T14:39:06.065088Z",
"structure_string": "Rb6 Se6 O24\n1.0\n4.695600 0.000000 0.000000\n-0.298810 7.743466 0.000000\n-0.786739 -1.076437 19.707713\nRb Se O\n6 6 24\ndirect\n0.689333 0.823910 0.092630 Rb\n0.310667 0.176090 0.907370 Rb\n0.300945 0.261427 0.251888 Rb\n0.699055 0.738573 0.748112 Rb\n0.867121 0.821026 0.410510 Rb\n0.132879 0.178974 0.589490 Rb\n0.837317 0.324560 0.090272 Se\n0.162683 0.675440 0.909728 Se\n0.298751 0.757412 0.251856 Se\n0.701249 0.242588 0.748144 Se\n0.745315 0.321657 0.422245 Se\n0.254685 0.678343 0.577755 Se\n0.745132 0.200383 0.152755 O\n0.254868 0.799617 0.847245 O\n0.925395 0.205423 0.022493 O\n0.074605 0.794577 0.977507 O\n0.110820 0.463065 0.119746 O\n0.889180 0.536935 0.880254 O\n0.564982 0.452164 0.066933 O\n0.435018 0.547836 0.933067 O\n0.419759 0.887522 0.317460 O\n0.580241 0.112478 0.682540 O\n0.188841 0.873130 0.188109 O\n0.811159 0.126870 0.811891 O\n0.036170 0.622990 0.278664 O\n0.963830 0.377010 0.721336 O\n0.558281 0.624983 0.224636 O\n0.441719 0.375017 0.775364 O\n0.537545 0.467521 0.391746 O\n0.462455 0.532479 0.608254 O\n0.925511 0.213506 0.365822 O\n0.074489 0.786494 0.634178 O\n0.054775 0.462172 0.469006 O\n0.945225 0.537828 0.530994 O\n0.622776 0.200355 0.481906 O\n0.377224 0.799645 0.518094 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "O-Rb-Se",
"density": 3.1760111841358127,
"density_atomic": 0.050238860685746366,
"volume": 716.5767596758782,
"volume_molar": 11.987016978091194,
"formula_full": "Rb6 Se6 O24",
"formula_reduced": "RbSeO4",
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"updated_at": "2021-11-28T01:34:30.459000Z",
"spacegroup": 2
},
{
"id": "mp-1080698",
"created_at": "2022-09-04T14:39:07.014878Z",
"structure_string": "Fe6 B2\n1.0\n2.366513 -4.098922 0.000000\n2.366513 4.098922 0.000000\n0.000000 0.000000 4.356557\nFe B\n6 2\ndirect\n0.306259 0.306259 0.000000 Fe\n0.693741 0.000000 0.000000 Fe\n0.000000 0.693741 0.000000 Fe\n0.693741 0.693741 0.500000 Fe\n0.306259 0.000000 0.500000 Fe\n0.000000 0.306259 0.500000 Fe\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Fe",
"density": 7.007942367650874,
"density_atomic": 0.09465379742869617,
"volume": 84.5185319271157,
"volume_molar": 6.3622812011705605,
"formula_full": "Fe6 B2",
"formula_reduced": "Fe3B",
"formula_anonymous": "AB3",
"energy": -63.93286922,
"energy_per_atom": -7.9916086525,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -63.93286922,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.500000Z",
"spacegroup": 182
}
]
}