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{
"id": "mp-1225708",
"created_at": "2022-09-04T14:43:48.913027Z",
"structure_string": "Er6 S4 O2 F6\n1.0\n9.480098 2.686554 0.000000\n-9.480098 2.686554 0.000000\n0.000000 0.081307 5.369115\nEr S O F\n6 4 2 6\ndirect\n0.747102 0.246030 0.746364 Er\n0.246030 0.747102 0.246364 Er\n0.115022 0.918802 0.767924 Er\n0.575414 0.388034 0.231893 Er\n0.918802 0.115022 0.267924 Er\n0.388034 0.575414 0.731893 Er\n0.940312 0.050345 0.758801 S\n0.449837 0.558660 0.241196 S\n0.050345 0.940312 0.258801 S\n0.558660 0.449837 0.741196 S\n0.383234 0.012683 0.946292 O\n0.012683 0.383234 0.446292 O\n0.496829 0.123426 0.442329 F\n0.123426 0.496829 0.942329 F\n0.621739 0.987964 0.056984 F\n0.506166 0.878401 0.558217 F\n0.987964 0.621739 0.556984 F\n0.878401 0.506166 0.058217 F\n",
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{
"id": "mp-1110701",
"created_at": "2022-09-04T14:43:48.941407Z",
"structure_string": "Rb2 Na1 Pr1 Cl6\n1.0\n0.000000 5.509968 5.509968\n5.509968 0.000000 5.509968\n5.509968 5.509968 0.000000\nRb Na Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.750850 0.249150 0.249150 Cl\n0.249150 0.249150 0.750850 Cl\n0.249150 0.750850 0.750850 Cl\n0.249150 0.750850 0.249150 Cl\n0.750850 0.249150 0.750850 Cl\n0.750850 0.750850 0.249150 Cl\n",
"nsites": 10,
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"volume": 334.56247289465335,
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"formula_full": "Rb2 Na1 Pr1 Cl6",
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"energy": -43.46187632,
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"spacegroup": 225
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{
"id": "mp-504902",
"created_at": "2022-09-04T14:43:52.893263Z",
"structure_string": "Si20 Br40\n1.0\n15.975610 0.000000 0.000000\n0.000000 11.061441 0.000000\n0.000000 8.048827 13.995579\nSi Br\n20 40\ndirect\n0.830623 0.947404 0.959975 Si\n0.180360 0.053234 0.536123 Si\n0.372669 0.292029 0.477592 Si\n0.319640 0.053234 0.036123 Si\n0.680360 0.946766 0.963877 Si\n0.330623 0.052596 0.540025 Si\n0.753132 0.572828 0.572752 Si\n0.253132 0.427172 0.927248 Si\n0.819640 0.946766 0.463877 Si\n0.138788 0.270483 0.519975 Si\n0.872669 0.707971 0.022408 Si\n0.127331 0.292029 0.977592 Si\n0.669377 0.947404 0.459975 Si\n0.627331 0.707971 0.522408 Si\n0.746868 0.572828 0.072752 Si\n0.169377 0.052596 0.040025 Si\n0.861212 0.729517 0.480025 Si\n0.361212 0.270483 0.019975 Si\n0.246868 0.427172 0.427248 Si\n0.638788 0.729517 0.980025 Si\n0.645847 0.752878 0.834485 Br\n0.380307 0.966809 0.450631 Br\n0.776077 0.511244 0.725357 Br\n0.929656 0.686158 0.904290 Br\n0.537686 0.634954 0.643960 Br\n0.570344 0.686158 0.404290 Br\n0.011642 0.338701 0.457432 Br\n0.723923 0.511244 0.225357 Br\n0.374742 0.923440 0.690363 Br\n0.223923 0.488756 0.274643 Br\n0.140680 0.049740 0.404722 Br\n0.746076 0.385427 0.555322 Br\n0.488358 0.338701 0.957432 Br\n0.988358 0.661299 0.542568 Br\n0.126058 0.873421 0.666355 Br\n0.859320 0.950260 0.595278 Br\n0.854153 0.752878 0.334485 Br\n0.874742 0.076560 0.809637 Br\n0.145847 0.247122 0.665515 Br\n0.119693 0.966809 0.950631 Br\n0.753924 0.385427 0.055322 Br\n0.125258 0.923440 0.190363 Br\n0.037686 0.365046 0.856040 Br\n0.962314 0.634954 0.143960 Br\n0.276077 0.488756 0.774643 Br\n0.246076 0.614573 0.944678 Br\n0.640680 0.950260 0.095278 Br\n0.880307 0.033191 0.049369 Br\n0.626058 0.126579 0.833645 Br\n0.873942 0.126579 0.333645 Br\n0.619693 0.033191 0.549369 Br\n0.354153 0.247122 0.165515 Br\n0.070344 0.313842 0.095710 Br\n0.511642 0.661299 0.042568 Br\n0.429656 0.313842 0.595710 Br\n0.625258 0.076560 0.309637 Br\n0.253924 0.614573 0.444678 Br\n0.462314 0.365046 0.356040 Br\n0.373942 0.873421 0.166355 Br\n0.359320 0.049740 0.904722 Br\n",
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"elements": [
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"density": 2.5230788456101,
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"volume": 2473.2044950007257,
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"formula_full": "Si20 Br40",
"formula_reduced": "SiBr2",
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"updated_at": "2021-11-28T01:36:19.741000Z",
"spacegroup": 14
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{
"id": "mp-1032837",
"created_at": "2022-09-04T14:43:55.479299Z",
"structure_string": "Li1 Y1 Mg6 O8\n1.0\n8.820977 0.000000 0.000000\n0.000000 4.366208 0.000000\n0.000000 0.000000 4.366208\nLi Y Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.274203 0.000000 0.500000 Mg\n0.725797 -0.000000 0.500000 Mg\n0.274203 0.500000 0.000000 Mg\n0.725797 0.500000 -0.000000 Mg\n0.253527 -0.000000 -0.000000 O\n0.746473 0.000000 0.000000 O\n0.246277 0.500000 0.500000 O\n0.753723 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"density": 3.650397695191657,
"density_atomic": 0.09514685790508928,
"volume": 168.16109698504485,
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"formula_full": "Li1 Y1 Mg6 O8",
"formula_reduced": "LiYMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -105.60669993,
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"updated_at": "2021-11-28T01:36:26.025000Z",
"spacegroup": 123
},
{
"id": "mp-760396",
"created_at": "2022-09-04T14:43:50.234180Z",
"structure_string": "Ta2 Al2 O8\n1.0\n-3.268671 3.268671 2.983785\n3.268671 -3.268671 2.983785\n3.268671 3.268671 -2.983785\nTa Al O\n2 2 8\ndirect\n0.261733 0.761733 0.500000 Ta\n0.011733 0.011733 0.000000 Ta\n0.751385 0.251385 0.500000 Al\n0.501385 0.501385 0.000000 Al\n0.933860 0.740259 0.193601 O\n0.452756 0.253182 0.199574 O\n0.990259 0.296659 0.306399 O\n0.503182 0.803607 0.300426 O\n0.990259 0.683860 0.693601 O\n0.503182 0.202756 0.699574 O\n0.053607 0.253182 0.800426 O\n0.546659 0.740259 0.806399 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-O-Ta",
"density": 7.082091225781199,
"density_atomic": 0.09410469868966681,
"volume": 127.51754340740122,
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"formula_full": "Ta2 Al2 O8",
"formula_reduced": "TaAlO4",
"formula_anonymous": "ABC4",
"energy": -110.94898232,
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"updated_at": "2021-11-28T01:36:19.127000Z",
"spacegroup": 109
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{
"id": "mp-1031834",
"created_at": "2022-09-04T14:43:49.500562Z",
"structure_string": "Sr1 Ca1 Mg6 O8\n1.0\n8.874217 0.000000 0.000000\n0.000000 4.572255 0.000000\n0.000000 0.000000 4.572255\nSr Ca Mg O\n1 1 6 8\ndirect\n-0.000000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267960 0.000000 0.500000 Mg\n0.732040 -0.000000 0.500000 Mg\n0.267960 0.500000 0.000000 Mg\n0.732040 0.500000 -0.000000 Mg\n0.266613 0.000000 -0.000000 O\n0.733387 -0.000000 0.000000 O\n0.274012 0.500000 0.500000 O\n0.725988 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"elements": [
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"density_atomic": 0.08624403186883929,
"volume": 185.52008357323723,
"volume_molar": 6.98267535678124,
"formula_full": "Sr1 Ca1 Mg6 O8",
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{
"id": "mp-1223867",
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"structure_string": "K3 I2 Br1\n1.0\n2.475847 -4.288293 0.000000\n2.475847 4.288293 0.000000\n0.000000 0.000000 12.247674\nK I Br\n3 2 1\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.151081 K\n0.666667 0.333333 0.848919 K\n0.333333 0.666667 0.673528 I\n0.666667 0.333333 0.326472 I\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Gd1 Y3 V4 O16\n1.0\n3.194451 -5.119395 0.000000\n3.194451 5.119395 0.000000\n0.000000 0.000000 10.239078\nGd Y V O\n1 3 4 16\ndirect\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.249655 Y\n0.000000 0.500000 0.750345 Y\n0.000000 0.500000 0.248803 V\n0.500000 0.000000 0.751197 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.916862 0.233631 0.341515 O\n0.418119 0.732556 0.842910 O\n0.234126 0.419824 0.592836 O\n0.733229 0.918146 0.092487 O\n0.419824 0.234126 0.407164 O\n0.918146 0.733229 0.907513 O\n0.732556 0.418119 0.157090 O\n0.233631 0.916862 0.658485 O\n0.580176 0.765874 0.407164 O\n0.081854 0.266771 0.907513 O\n0.267444 0.581881 0.157090 O\n0.766369 0.083138 0.658485 O\n0.083138 0.766369 0.341515 O\n0.581881 0.267444 0.842910 O\n0.765874 0.580176 0.592836 O\n0.266771 0.081854 0.092487 O\n",
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"formula_full": "Gd1 Y3 V4 O16",
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{
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"created_at": "2022-09-04T14:43:54.004211Z",
"structure_string": "Na16 W8 O48\n1.0\n8.915319 0.000000 0.000000\n0.000000 10.623679 0.000000\n0.000000 0.000000 12.325318\nNa W O\n16 8 48\ndirect\n0.737874 0.411825 0.338821 Na\n0.237874 0.088175 0.661179 Na\n0.262126 0.911825 0.161179 Na\n0.762126 0.588175 0.838821 Na\n0.262126 0.588175 0.661179 Na\n0.762126 0.911825 0.338821 Na\n0.737874 0.088175 0.838821 Na\n0.237874 0.411825 0.161179 Na\n0.669405 0.514183 0.561799 Na\n0.169405 0.985817 0.438201 Na\n0.330595 0.014183 0.938201 Na\n0.830595 0.485817 0.061799 Na\n0.330595 0.485817 0.438201 Na\n0.830595 0.014183 0.561799 Na\n0.669405 0.985817 0.061799 Na\n0.169405 0.514183 0.938201 Na\n0.066949 0.188202 0.998657 W\n0.566949 0.311798 0.001343 W\n0.933051 0.688202 0.501343 W\n0.433051 0.811798 0.498657 W\n0.933051 0.811798 0.001343 W\n0.433051 0.688202 0.998657 W\n0.066949 0.311798 0.498657 W\n0.566949 0.188202 0.501343 W\n0.879186 0.123816 0.008646 O\n0.379186 0.376184 0.991354 O\n0.120814 0.623816 0.491354 O\n0.620814 0.876184 0.508646 O\n0.120814 0.876184 0.991354 O\n0.620814 0.623816 0.008646 O\n0.879186 0.376184 0.508646 O\n0.379186 0.123816 0.491354 O\n0.195972 0.114610 0.093291 O\n0.695972 0.385390 0.906709 O\n0.804028 0.614610 0.406709 O\n0.304028 0.885390 0.593291 O\n0.804028 0.885390 0.906709 O\n0.304028 0.614610 0.093291 O\n0.195972 0.385390 0.593291 O\n0.695972 0.114610 0.406709 O\n0.051871 0.356973 0.032061 O\n0.551871 0.143027 0.967939 O\n0.948129 0.856973 0.467939 O\n0.448129 0.643027 0.532061 O\n0.948129 0.643027 0.967939 O\n0.448129 0.856973 0.032061 O\n0.051871 0.143027 0.532061 O\n0.551871 0.356973 0.467939 O\n0.967591 0.189968 0.245543 O\n0.467591 0.310032 0.754457 O\n0.032409 0.689968 0.254457 O\n0.532409 0.810032 0.745543 O\n0.032409 0.810032 0.754457 O\n0.532409 0.689968 0.245543 O\n0.967591 0.310032 0.745543 O\n0.467591 0.189968 0.254457 O\n0.991907 0.085537 0.285309 O\n0.491907 0.414463 0.714691 O\n0.008093 0.585537 0.214691 O\n0.508093 0.914463 0.785309 O\n0.008093 0.914463 0.714691 O\n0.508093 0.585537 0.285309 O\n0.991907 0.414463 0.785309 O\n0.491907 0.085537 0.214691 O\n0.641995 0.345952 0.136521 O\n0.141995 0.154048 0.863479 O\n0.358005 0.845952 0.363479 O\n0.858005 0.654048 0.636521 O\n0.358005 0.654048 0.863479 O\n0.858005 0.845952 0.136521 O\n0.641995 0.154048 0.636521 O\n0.141995 0.345952 0.363479 O\n",
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