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{
"id": "oqmd-842120",
"created_at": "2022-09-04T15:29:50.872750Z",
"updated_at": "2022-09-04T15:29:50.872771Z",
"structure_string": "Li1 Ca1 Mg1\n1.0\n0.000000 3.682959 3.682959\n3.682959 0.000000 3.682959\n3.682959 3.682959 0.000000\nCa Li Mg\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n",
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{
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"updated_at": "2022-09-04T15:56:29.930740Z",
"structure_string": "Li3 Sc1 H6\n1.0\n0.000000 3.691339 3.691339\n3.691339 0.000000 3.691339\n3.691339 3.691339 0.000000\nH Li Sc\n6 3 1\ndirect\n0.742583 0.257417 0.257417 H\n0.257417 0.742583 0.257417 H\n0.742583 0.742583 0.257417 H\n0.257417 0.257417 0.742583 H\n0.742583 0.257417 0.742583 H\n0.257417 0.742583 0.742583 H\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 10,
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"elements": [
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"volume": 100.59624944747239,
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"formula_full": "Li3 Sc1 H6",
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{
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"created_at": "2022-09-04T15:39:24.787447Z",
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"structure_string": "Rb2 Mg4\n1.0\n7.224896 0.000000 0.000000\n0.000000 7.224896 0.000000\n0.000000 0.000000 7.194499\nMg Rb\n4 2\ndirect\n0.351725 0.351725 0.000000 Mg\n0.648274 0.648274 0.000000 Mg\n0.851726 0.148275 0.500000 Mg\n0.148275 0.851726 0.500000 Mg\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n",
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{
"id": "oqmd-688300",
"created_at": "2022-09-04T15:52:22.677760Z",
"updated_at": "2022-09-04T15:52:22.677796Z",
"structure_string": "B40 H52 Cl4\n1.0\n12.128373 0.000000 0.000000\n0.000000 7.382106 0.000000\n-4.717925 0.000000 9.801331\nB Cl H\n40 4 52\ndirect\n0.811984 0.545729 0.004606 B\n0.389430 0.169041 0.006858 B\n0.680202 0.586237 0.032625 B\n0.843558 0.974864 0.046046 B\n0.314812 0.009453 0.067550 B\n0.912466 0.729915 0.085244 B\n0.726933 0.982292 0.105111 B\n0.713436 0.758376 0.153980 B\n0.831899 0.610536 0.164687 B\n0.859102 0.846936 0.187931 B\n0.140898 0.346936 0.312069 B\n0.168101 0.110536 0.335313 B\n0.286564 0.258376 0.346020 B\n0.273067 0.482292 0.394889 B\n0.087534 0.229915 0.414756 B\n0.685188 0.509453 0.432450 B\n0.156442 0.474864 0.453954 B\n0.319798 0.086237 0.467375 B\n0.610570 0.669041 0.493142 B\n0.188016 0.045729 0.495394 B\n0.811984 0.954271 0.504606 B\n0.389430 0.330959 0.506858 B\n0.680202 0.913763 0.532625 B\n0.843558 0.525136 0.546046 B\n0.314812 0.490547 0.567550 B\n0.912466 0.770085 0.585244 B\n0.726933 0.517708 0.605111 B\n0.713436 0.741624 0.653980 B\n0.831899 0.889464 0.664687 B\n0.859102 0.653064 0.687931 B\n0.140898 0.153064 0.812069 B\n0.168101 0.389464 0.835313 B\n0.286564 0.241624 0.846020 B\n0.273067 0.017708 0.894889 B\n0.087534 0.270085 0.914756 B\n0.685188 0.990547 0.932450 B\n0.156442 0.025136 0.953954 B\n0.319798 0.413763 0.967375 B\n0.610570 0.830959 0.993142 B\n0.188016 0.454271 0.995394 B\n0.387997 0.839995 0.190116 Cl\n0.612003 0.339995 0.309884 Cl\n0.387997 0.660005 0.690116 Cl\n0.612003 0.160005 0.809884 Cl\n0.610068 0.466670 0.019672 H\n0.161799 0.591320 0.033859 H\n0.496652 0.156547 0.042592 H\n0.144963 0.319596 0.044789 H\n0.910181 0.095895 0.050677 H\n0.304650 0.419777 0.081335 H\n0.214455 0.069515 0.083053 H\n0.018342 0.717515 0.111665 H\n0.373182 0.170713 0.118006 H\n0.708113 0.109262 0.160896 H\n0.063159 0.399784 0.206172 H\n0.667415 0.739238 0.230728 H\n0.122344 0.009247 0.241127 H\n0.877656 0.509247 0.258873 H\n0.332585 0.239238 0.269272 H\n0.936841 0.899784 0.293828 H\n0.291887 0.609262 0.339104 H\n0.626818 0.670713 0.381994 H\n0.981658 0.217515 0.388335 H\n0.785545 0.569515 0.416947 H\n0.695350 0.919777 0.418665 H\n0.089819 0.595895 0.449323 H\n0.855037 0.819596 0.455211 H\n0.503348 0.656547 0.457408 H\n0.838201 0.091320 0.466141 H\n0.389932 0.966670 0.480328 H\n0.610068 0.033330 0.519672 H\n0.161799 0.908680 0.533859 H\n0.496652 0.343453 0.542592 H\n0.144963 0.180404 0.544789 H\n0.910181 0.404105 0.550677 H\n0.304650 0.080223 0.581335 H\n0.214455 0.430485 0.583053 H\n0.018342 0.782485 0.611665 H\n0.373182 0.329287 0.618006 H\n0.708113 0.390738 0.660896 H\n0.063159 0.100216 0.706172 H\n0.667415 0.760762 0.730728 H\n0.122344 0.490753 0.741127 H\n0.877656 0.990753 0.758873 H\n0.332585 0.260762 0.769272 H\n0.936841 0.600216 0.793828 H\n0.291887 0.890738 0.839104 H\n0.626818 0.829287 0.881994 H\n0.981658 0.282485 0.888335 H\n0.785545 0.930485 0.916947 H\n0.695350 0.580223 0.918665 H\n0.089819 0.904105 0.949323 H\n0.855037 0.680404 0.955211 H\n0.503348 0.843453 0.957408 H\n0.838201 0.408680 0.966141 H\n0.389932 0.533330 0.980328 H\n",
"nsites": 96,
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"elements": [
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"Cl",
"H"
],
"chemical_system": "B-Cl-H",
"density": 1.1858140068979126,
"density_atomic": 0.10939648177665869,
"volume": 877.5419322532819,
"volume_molar": 5.5048760821163,
"formula_full": "B40 H52 Cl4",
"formula_reduced": "B10H13Cl",
"formula_anonymous": "AB10C13",
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"spacegroup": 14
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{
"id": "oqmd-1284688",
"created_at": "2022-09-04T15:42:44.299326Z",
"updated_at": "2022-09-04T15:42:44.299359Z",
"structure_string": "K6 Li24 Si8\n1.0\n-6.027380 6.027380 6.027380\n6.027380 -6.027380 6.027380\n6.027380 6.027380 -6.027380\nK Li Si\n6 24 8\ndirect\n0.750000 0.875000 0.125000 K\n0.625000 0.375000 0.250000 K\n0.250000 0.625000 0.375000 K\n0.375000 0.250000 0.625000 K\n0.875000 0.125000 0.750000 K\n0.125000 0.750000 0.875000 K\n0.915038 0.691723 0.034328 Li\n0.276685 0.119290 0.084962 Li\n0.084962 0.276685 0.119290 Li\n0.880710 0.465672 0.157394 Li\n0.415038 0.534328 0.191723 Li\n0.308277 0.842606 0.223315 Li\n0.119290 0.084962 0.276685 Li\n0.842606 0.223315 0.308277 Li\n0.808277 0.723315 0.342606 Li\n0.657394 0.965672 0.380710 Li\n0.534328 0.191723 0.415038 Li\n0.157394 0.880710 0.465672 Li\n0.191723 0.415038 0.534328 Li\n0.619290 0.776685 0.584962 Li\n0.776685 0.584962 0.619290 Li\n0.965672 0.380710 0.657394 Li\n0.034328 0.915038 0.691723 Li\n0.342606 0.808277 0.723315 Li\n0.584962 0.619290 0.776685 Li\n0.723315 0.342606 0.808277 Li\n0.223315 0.308277 0.842606 Li\n0.465672 0.157394 0.880710 Li\n0.691723 0.034328 0.915038 Li\n0.380710 0.657394 0.965672 Li\n0.084472 0.500000 0.000000 Si\n0.584472 0.500000 0.000000 Si\n0.500000 0.000000 0.084472 Si\n0.415528 0.415528 0.415528 Si\n0.000000 0.084472 0.500000 Si\n0.000000 0.584472 0.500000 Si\n0.500000 0.000000 0.584472 Si\n0.915528 0.915528 0.915528 Si\n",
"nsites": 38,
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{
"id": "oqmd-1240414",
"created_at": "2022-09-04T15:40:53.818913Z",
"updated_at": "2022-09-04T15:40:53.818933Z",
"structure_string": "Cs4 Cu2\n1.0\n5.461883 3.153420 8.919218\n-5.461883 3.153420 8.919218\n0.000000 -6.306840 8.919218\nCs Cu\n4 2\ndirect\n0.625000 0.625000 0.124998 Cs\n0.625000 0.124998 0.625000 Cs\n0.124998 0.625000 0.625000 Cs\n0.625000 0.625000 0.625000 Cs\n0.499999 0.499999 0.499999 Cu\n0.750001 0.750001 0.750001 Cu\n",
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{
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"created_at": "2022-09-04T15:45:57.138821Z",
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"structure_string": "Ge8 F32\n1.0\n11.845357 0.000000 0.000000\n0.000000 11.845357 0.000000\n0.000000 0.000000 11.845357\nF Ge\n32 8\ndirect\n0.755569 0.474171 0.012699 F\n0.744431 0.974171 0.012699 F\n0.987301 0.255569 0.025829 F\n0.512699 0.755569 0.025829 F\n0.755970 0.255970 0.244030 F\n0.744030 0.755970 0.244030 F\n0.974171 0.487301 0.244431 F\n0.525829 0.987301 0.244431 F\n0.474171 0.487301 0.255569 F\n0.025829 0.987301 0.255569 F\n0.255970 0.255970 0.255970 F\n0.244030 0.755970 0.255970 F\n0.487301 0.255569 0.474171 F\n0.012699 0.755569 0.474171 F\n0.255569 0.474171 0.487301 F\n0.244431 0.974171 0.487301 F\n0.755569 0.025829 0.512699 F\n0.744431 0.525829 0.512699 F\n0.987301 0.244431 0.525829 F\n0.512699 0.744431 0.525829 F\n0.755970 0.244030 0.744030 F\n0.744030 0.744030 0.744030 F\n0.974171 0.012699 0.744431 F\n0.525829 0.512699 0.744431 F\n0.474171 0.012699 0.755569 F\n0.025829 0.512699 0.755569 F\n0.255970 0.244030 0.755970 F\n0.244030 0.744030 0.755970 F\n0.487301 0.244431 0.974171 F\n0.012699 0.744431 0.974171 F\n0.255569 0.025829 0.987301 F\n0.244431 0.525829 0.987301 F\n0.868343 0.368343 0.131657 Ge\n0.631657 0.868343 0.131657 Ge\n0.368343 0.368343 0.368343 Ge\n0.131657 0.868343 0.368343 Ge\n0.868343 0.131657 0.631657 Ge\n0.631657 0.631657 0.631657 Ge\n0.368343 0.131657 0.868343 Ge\n0.131657 0.631657 0.868343 Ge\n",
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{
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"structure_string": "Na1 Li2 Ca1\n1.0\n0.000000 3.774140 3.774140\n3.774140 0.000000 3.774140\n3.774140 3.774140 0.000000\nCa Li Na\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Na\n",
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{
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