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{
"id": "oqmd-1338807",
"created_at": "2022-09-04T15:45:57.612925Z",
"updated_at": "2022-09-04T15:45:57.612952Z",
"structure_string": "Be141 Tc26\n1.0\n15.561638 0.000000 0.000000\n-7.780819 13.476774 0.000000\n0.000000 0.000000 7.068796\nBe Tc\n141 26\ndirect\n0.161520 0.000000 0.000000 Be\n0.397044 0.000000 0.000000 Be\n0.602956 0.000000 0.000000 Be\n0.838480 0.000000 0.000000 Be\n0.329315 0.089935 0.000000 Be\n0.760619 0.089935 0.000000 Be\n0.557105 0.114209 0.000000 Be\n0.000000 0.161520 0.000000 Be\n0.161520 0.161520 0.000000 Be\n0.329315 0.239381 0.000000 Be\n0.910065 0.239381 0.000000 Be\n0.089934 0.329315 0.000000 Be\n0.239381 0.329315 0.000000 Be\n0.000000 0.397044 0.000000 Be\n0.397043 0.397044 0.000000 Be\n0.557104 0.442895 0.000000 Be\n0.885791 0.442895 0.000000 Be\n0.114209 0.557104 0.000000 Be\n0.442895 0.557104 0.000000 Be\n0.000000 0.602957 0.000000 Be\n0.602956 0.602957 0.000000 Be\n0.760619 0.670684 0.000000 Be\n0.910065 0.670684 0.000000 Be\n0.089935 0.760619 0.000000 Be\n0.670684 0.760619 0.000000 Be\n0.000000 0.838480 0.000000 Be\n0.838480 0.838480 0.000000 Be\n0.442895 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"density_atomic": 0.1126496297961728,
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"volume_molar": 5.345903729019266,
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"spacegroup": 191
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{
"id": "oqmd-651982",
"created_at": "2022-09-04T15:22:02.647465Z",
"updated_at": "2022-09-04T15:22:02.647495Z",
"structure_string": "Hg16 As4 I20\n1.0\n6.036750 -6.138056 0.000000\n6.036750 6.138056 0.000000\n0.000000 0.000000 19.992886\nAs Hg I\n4 16 20\ndirect\n0.394463 0.605537 0.249385 As\n0.894462 0.105538 0.250615 As\n0.105538 0.894462 0.749385 As\n0.605537 0.394463 0.750616 As\n0.555900 0.444100 0.168548 Hg\n0.232551 0.767449 0.169209 Hg\n0.060032 0.269230 0.170401 Hg\n0.730770 0.939968 0.170401 Hg\n0.230770 0.439968 0.329599 Hg\n0.560032 0.769230 0.329599 Hg\n0.732551 0.267449 0.330791 Hg\n0.055901 0.944099 0.331452 Hg\n0.944099 0.055901 0.668548 Hg\n0.267449 0.732551 0.669209 Hg\n0.439968 0.230770 0.670400 Hg\n0.769230 0.560032 0.670400 Hg\n0.269230 0.060032 0.829599 Hg\n0.939968 0.730770 0.829599 Hg\n0.767449 0.232551 0.830791 Hg\n0.444100 0.555900 0.831452 Hg\n0.212906 0.436322 0.077058 I\n0.563678 0.787094 0.077058 I\n0.717965 0.282035 0.077838 I\n0.069014 0.930986 0.079407 I\n0.391771 0.108228 0.250000 I\n0.891771 0.608228 0.250000 I\n0.569015 0.430985 0.420593 I\n0.217964 0.782036 0.422162 I\n0.063678 0.287094 0.422942 I\n0.712906 0.936322 0.422942 I\n0.287094 0.063678 0.577058 I\n0.936322 0.712906 0.577058 I\n0.782036 0.217964 0.577838 I\n0.430985 0.569015 0.579407 I\n0.108228 0.391771 0.750000 I\n0.608228 0.891771 0.750000 I\n0.930986 0.069014 0.920593 I\n0.282035 0.717965 0.922162 I\n0.436322 0.212906 0.922942 I\n0.787094 0.563678 0.922942 I\n",
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"elements": [
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"density": 6.777430021214996,
"density_atomic": 0.02699730847568639,
"volume": 1481.6291792948084,
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"formula_full": "Hg16 As4 I20",
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{
"id": "oqmd-1453440",
"created_at": "2022-09-04T15:51:19.919546Z",
"updated_at": "2022-09-04T15:51:19.919574Z",
"structure_string": "Cs8 Sn8 Te12\n1.0\n9.185631 -9.279017 0.000000\n9.185631 9.279017 0.000000\n-2.910676 0.000000 8.690603\nCs Sn Te\n8 8 12\ndirect\n0.305667 0.195020 0.207291 Cs\n0.145389 0.560227 0.247174 Cs\n0.439772 0.854611 0.252826 Cs\n0.804979 0.694333 0.292709 Cs\n0.195020 0.305667 0.707290 Cs\n0.560227 0.145389 0.747174 Cs\n0.854611 0.439772 0.752827 Cs\n0.694333 0.804980 0.792709 Cs\n0.976877 0.229577 0.193491 Sn\n0.695174 0.304826 0.250000 Sn\n0.459760 0.540240 0.250000 Sn\n0.770422 0.023122 0.306509 Sn\n0.229577 0.976877 0.693492 Sn\n0.540240 0.459759 0.750000 Sn\n0.304826 0.695173 0.750000 Sn\n0.023123 0.770423 0.806509 Sn\n0.469502 0.346439 0.025441 Te\n0.790518 0.091176 0.027800 Te\n0.877499 0.420304 0.156813 Te\n0.579696 0.122501 0.343188 Te\n0.908824 0.209482 0.472201 Te\n0.653561 0.530498 0.474559 Te\n0.346439 0.469502 0.525441 Te\n0.091176 0.790518 0.527800 Te\n0.420304 0.877499 0.656813 Te\n0.122501 0.579696 0.843188 Te\n0.209483 0.908824 0.972201 Te\n0.530498 0.653561 0.974558 Te\n",
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{
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"created_at": "2022-09-04T15:33:32.062682Z",
"updated_at": "2022-09-04T15:33:32.062715Z",
"structure_string": "Eu8 Ga16 Se32\n1.0\n0.000000 -10.702806 6.418944\n0.000000 10.702806 6.418944\n-10.780403 0.000000 -6.418944\nEu Ga Se\n8 16 32\ndirect\n0.623176 0.873176 0.246353 Eu\n0.625000 0.375000 0.250000 Eu\n0.125000 0.875000 0.250000 Eu\n0.126824 0.376824 0.253647 Eu\n0.873176 0.623176 0.746352 Eu\n0.875000 0.125000 0.750000 Eu\n0.375000 0.625000 0.750000 Eu\n0.376823 0.126823 0.753647 Eu\n0.638931 0.030274 0.000482 Ga\n0.361552 0.470209 0.000482 Ga\n0.135187 0.112556 0.001096 Ga\n0.865910 0.388541 0.001096 Ga\n0.611460 0.134090 0.498903 Ga\n0.887444 0.864814 0.498903 Ga\n0.969727 0.361069 0.499518 Ga\n0.529792 0.638448 0.499518 Ga\n0.470209 0.361552 0.500482 Ga\n0.030274 0.638931 0.500482 Ga\n0.112556 0.135187 0.501096 Ga\n0.388540 0.865909 0.501096 Ga\n0.134090 0.611460 0.998903 Ga\n0.864813 0.887443 0.998903 Ga\n0.638448 0.529792 0.999517 Ga\n0.361069 0.969727 0.999517 Ga\n0.346583 0.160180 0.002435 Se\n0.655852 0.342255 0.002435 Se\n0.850500 0.184601 0.002485 Se\n0.151985 0.317885 0.002485 Se\n0.084594 0.085271 0.172725 Se\n0.088131 0.587454 0.172725 Se\n0.585243 0.085340 0.173391 Se\n0.588148 0.588051 0.173391 Se\n0.411949 0.411852 0.326609 Se\n0.914661 0.414757 0.326609 Se\n0.412545 0.911868 0.327274 Se\n0.914729 0.915406 0.327274 Se\n0.815400 0.149500 0.497515 Se\n0.682115 0.848015 0.497515 Se\n0.657745 0.344148 0.497565 Se\n0.839820 0.653416 0.497565 Se\n0.160180 0.346584 0.502436 Se\n0.342255 0.655852 0.502436 Se\n0.317884 0.151985 0.502485 Se\n0.184601 0.850500 0.502485 Se\n0.085271 0.084594 0.672725 Se\n0.587454 0.088131 0.672725 Se\n0.085340 0.585244 0.673391 Se\n0.588051 0.588148 0.673391 Se\n0.411852 0.411950 0.826609 Se\n0.414756 0.914660 0.826609 Se\n0.911868 0.412545 0.827274 Se\n0.915405 0.914729 0.827274 Se\n0.848015 0.682115 0.997515 Se\n0.149500 0.815399 0.997515 Se\n0.344148 0.657745 0.997565 Se\n0.653417 0.839820 0.997565 Se\n",
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{
"id": "oqmd-14227",
"created_at": "2022-09-04T14:49:07.744361Z",
"updated_at": "2022-09-04T14:49:07.744381Z",
"structure_string": "Ca28 Si38\n1.0\n4.322552 2.495626 22.870995\n-4.322552 2.495626 22.870995\n0.000000 -4.991252 22.870995\nCa Si\n28 38\ndirect\n0.000000 0.000000 0.000000 Ca\n0.249999 0.498593 0.001408 Ca\n0.054549 0.054549 0.054549 Ca\n0.809280 0.572751 0.056600 Ca\n0.309280 0.556599 0.072751 Ca\n0.110185 0.110185 0.110185 Ca\n0.427249 0.943400 0.190720 Ca\n0.498591 0.001408 0.250000 Ca\n0.556599 0.072751 0.309281 Ca\n0.389815 0.389815 0.389815 Ca\n0.943400 0.190720 0.427249 Ca\n0.927249 0.690720 0.443401 Ca\n0.445451 0.445451 0.445451 Ca\n0.001407 0.250001 0.498592 Ca\n0.500000 0.500000 0.500000 Ca\n0.998592 0.750000 0.501408 Ca\n0.554549 0.554549 0.554549 Ca\n0.072751 0.309280 0.556599 Ca\n0.056600 0.809280 0.572751 Ca\n0.610185 0.610185 0.610185 Ca\n0.443401 0.927250 0.690719 Ca\n0.501407 0.998593 0.750000 Ca\n0.572751 0.056600 0.809281 Ca\n0.889815 0.889815 0.889815 Ca\n0.690720 0.443401 0.927249 Ca\n0.190720 0.427249 0.943400 Ca\n0.945451 0.945451 0.945451 Ca\n0.750001 0.501407 0.998592 Ca\n0.558126 0.275207 0.006918 Si\n0.506917 0.775208 0.058125 Si\n0.283600 0.669224 0.119333 Si\n0.153110 0.153110 0.153110 Si\n0.333945 0.750000 0.166055 Si\n0.783601 0.619332 0.169223 Si\n0.380668 0.830775 0.216401 Si\n0.218920 0.218920 0.218920 Si\n0.941875 0.493082 0.224792 Si\n0.833945 0.666056 0.249999 Si\n0.006917 0.558126 0.275208 Si\n0.281080 0.281080 0.281080 Si\n0.669224 0.119332 0.283600 Si\n0.880668 0.716400 0.330776 Si\n0.750001 0.166054 0.333945 Si\n0.346890 0.346890 0.346890 Si\n0.830776 0.216400 0.380668 Si\n0.724792 0.993082 0.441875 Si\n0.224792 0.941875 0.493082 Si\n0.775208 0.058124 0.506918 Si\n0.275208 0.006918 0.558125 Si\n0.169224 0.783600 0.619332 Si\n0.653110 0.653110 0.653110 Si\n0.249999 0.833946 0.666055 Si\n0.119332 0.283600 0.669224 Si\n0.330776 0.880668 0.716400 Si\n0.718920 0.718920 0.718920 Si\n0.993083 0.441874 0.724792 Si\n0.166055 0.333944 0.750000 Si\n0.058125 0.506918 0.775207 Si\n0.781080 0.781080 0.781080 Si\n0.619332 0.169225 0.783600 Si\n0.216399 0.380668 0.830777 Si\n0.666055 0.250000 0.833945 Si\n0.846890 0.846890 0.846890 Si\n0.716400 0.330776 0.880667 Si\n0.493082 0.224792 0.941875 Si\n0.441874 0.724793 0.993082 Si\n",
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"volume": 1480.3214678940362,
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"formula_full": "Ca28 Si38",
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},
{
"id": "oqmd-3034",
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