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{
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"structure_string": "Li2 Mg4\n1.0\n5.456598 0.000000 0.000000\n-2.728300 4.725552 0.000000\n0.000000 0.000000 5.019573\nLi Mg\n2 4\ndirect\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.661355 -0.000000 0.000000 Mg\n0.338645 0.338645 0.000000 Mg\n-0.000000 0.661354 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
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{
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"structure_string": "Li2 Mg4\n1.0\n3.150579 0.000000 -0.000000\n-1.575290 2.728481 0.000000\n0.000000 0.000000 15.062391\nLi Mg\n2 4\ndirect\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.333333 0.666667 0.912282 Mg\n0.333333 0.666667 0.587717 Mg\n0.666667 0.333333 0.412282 Mg\n0.666667 0.333333 0.087717 Mg\n",
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{
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"updated_at": "2022-09-04T14:38:52.223202Z",
"structure_string": "Ca1 Mg1\n1.0\n3.350609 -0.000000 0.000000\n0.000000 3.350609 0.000000\n0.000000 -0.000000 6.683909\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.250004 Ca\n0.000000 0.000000 0.749997 Mg\n",
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{
"id": "jvasp-104127",
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"structure_string": "H10 C15 S2\n1.0\n3.811460 0.000000 -0.219773\n0.000000 6.223086 0.000000\n0.325839 0.000000 12.481082\nH C S\n10 15 2\ndirect\n0.876391 0.165743 0.089742 H\n0.885725 0.855462 0.091154 H\n0.668380 0.728822 0.575822 H\n0.331620 0.728822 0.424178 H\n0.507832 0.832817 0.230715 H\n0.114275 0.855462 0.908846 H\n0.275460 0.177638 0.483801 H\n0.724541 0.177638 0.516199 H\n0.123609 0.165743 0.910258 H\n0.492168 0.832817 0.769285 H\n0.933542 0.703705 0.051027 C\n0.067545 0.317916 0.949090 C\n0.932456 0.317916 0.050910 C\n0.137574 0.510594 0.895214 C\n0.862426 0.510594 0.104786 C\n0.066458 0.703705 0.948973 C\n0.500000 0.286754 0.500000 C\n0.434112 0.676922 0.733457 C\n0.726315 0.512362 0.212360 C\n0.565893 0.414864 0.400605 C\n0.434107 0.414864 0.599395 C\n0.565888 0.676922 0.266543 C\n0.473363 0.621515 0.372196 C\n0.526638 0.621515 0.627804 C\n0.273686 0.512362 0.787640 C\n0.238082 0.287097 0.705248 S\n0.761919 0.287097 0.294752 S\n",
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{
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"structure_string": "H12 C12 S2 O2\n1.0\n5.634312 -0.096339 1.126032\n0.299914 6.939423 2.038735\n-0.077969 -0.046931 7.495953\nH C S O\n12 12 2 2\ndirect\n0.672919 0.037573 0.794543 H\n0.235380 0.246518 0.427980 H\n0.400974 0.125525 0.088380 H\n0.565298 0.053390 0.431010 H\n0.749747 0.316428 0.359996 H\n0.831053 0.249832 0.942855 H\n0.309512 0.225343 0.800862 H\n0.058321 0.570691 0.814978 H\n0.070114 0.385240 0.572602 H\n0.152175 0.301199 0.113690 H\n0.984153 0.942703 0.747450 H\n0.974210 0.641971 0.268192 H\n0.647844 0.773221 0.383333 C\n0.246439 0.318793 0.537694 C\n0.339652 0.275966 0.065168 C\n0.709726 0.966574 0.367878 C\n0.796267 0.914539 0.799449 C\n0.721890 0.732336 0.864144 C\n0.667443 0.450359 0.384908 C\n0.497275 0.418559 0.992436 C\n0.789203 0.622678 0.336070 C\n0.867983 0.559496 0.865050 C\n0.749916 0.393417 0.931098 C\n0.431340 0.469474 0.466415 C\n0.424839 0.666382 0.959780 S\n0.363385 0.699177 0.483168 S\n0.905307 0.036423 0.293388 O\n0.301358 0.168726 0.696505 O\n",
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{
"id": "jvasp-71170",
"created_at": "2022-09-04T14:35:43.678547Z",
"updated_at": "2022-09-04T14:35:43.678571Z",
"structure_string": "Li1 Ca1 Be1\n1.0\n2.235107 -3.871319 -0.000000\n2.235107 3.871319 0.000000\n-0.000000 0.000000 3.781279\nLi Ca Be\n1 1 1\ndirect\n0.666668 0.333334 0.166704 Li\n0.333334 0.666668 0.666636 Ca\n0.000000 0.000000 0.166660 Be\n",
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{
"id": "jvasp-112255",
"created_at": "2022-09-04T14:38:42.473249Z",
"updated_at": "2022-09-04T14:38:42.473266Z",
"structure_string": "H24 C24 O4\n1.0\n6.911908 0.000000 -0.489148\n0.000000 9.920359 0.000000\n-0.080727 0.000000 6.417969\nH C O\n24 24 4\ndirect\n0.482602 0.303152 0.971585 H\n0.252795 0.875674 0.348408 H\n0.747205 0.124326 0.651592 H\n0.747205 0.375674 0.151592 H\n0.252795 0.624326 0.848408 H\n0.181940 0.739464 0.510562 H\n0.818060 0.260536 0.489438 H\n0.181940 0.760536 0.010562 H\n0.008120 0.866092 0.418259 H\n0.991880 0.133908 0.581741 H\n0.991880 0.366092 0.081741 H\n0.008120 0.633908 0.918259 H\n0.818060 0.239464 0.989438 H\n0.891285 0.931640 0.060082 H\n0.891285 0.568360 0.560082 H\n0.108715 0.431640 0.439917 H\n0.161748 0.191759 0.276171 H\n0.838252 0.808241 0.723829 H\n0.838252 0.691759 0.223829 H\n0.161747 0.308241 0.776171 H\n0.482602 0.196848 0.471585 H\n0.517398 0.803152 0.528415 H\n0.517398 0.696848 0.028415 H\n0.108715 0.068360 0.939917 H\n0.593833 0.000163 0.055883 C\n0.406167 -0.000163 0.944117 C\n0.381911 0.573331 0.251448 C\n0.618088 0.426670 0.748552 C\n0.618089 0.073330 0.248552 C\n0.159586 0.846570 0.471267 C\n0.159586 0.653430 0.971267 C\n0.840414 0.346570 0.028733 C\n0.840414 0.153430 0.528733 C\n0.593833 0.499837 0.555883 C\n0.381911 0.926670 0.751448 C\n0.406167 0.500163 0.444117 C\n0.535245 0.641613 0.174930 C\n0.749377 0.930133 0.974189 C\n0.749377 0.569867 0.474189 C\n0.250623 0.430133 0.525811 C\n0.280897 0.138630 0.212217 C\n0.719103 0.861370 0.787783 C\n0.719103 0.638630 0.287783 C\n0.280896 0.361370 0.712217 C\n0.464755 0.141613 0.325070 C\n0.535245 0.858387 0.674930 C\n0.464754 0.358387 0.825070 C\n0.250623 0.069867 0.025811 C\n0.801906 0.070817 0.345289 O\n0.198094 0.570818 0.154711 O\n0.801906 0.429183 0.845289 O\n0.198094 0.929183 0.654711 O\n",
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{
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"structure_string": "K1 Na1 Be2\n1.0\n4.233311 -4.231437 0.000000\n4.233311 4.231437 0.000000\n0.000000 0.000000 2.613285\nK Na Be\n1 1 2\ndirect\n0.500000 -0.000000 0.500001 K\n-0.000000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n",
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{
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"structure_string": "Ti1 H20 C11 O4\n1.0\n4.777061 -0.167630 0.362164\n0.082657 6.972412 1.591519\n-0.233627 -0.546211 9.121700\nTi H C O\n1 20 11 4\ndirect\n0.028891 0.113594 0.112420 Ti\n0.862077 0.585591 0.517746 H\n0.036597 0.805426 0.322614 H\n0.084515 0.017480 0.401663 H\n0.093448 0.393087 -0.105184 H\n0.032145 0.187618 0.810657 H\n0.774309 0.431655 0.684962 H\n0.378061 0.913458 0.316096 H\n0.385527 0.288704 0.559468 H\n0.725427 0.260508 0.481989 H\n0.379307 0.241135 -0.139426 H\n0.250638 0.494243 0.342211 H\n0.439613 0.923812 0.705278 H\n0.723880 0.907836 0.577580 H\n0.340759 0.701651 0.534411 H\n0.330359 0.578883 0.717568 H\n0.495770 0.600682 0.946227 H\n0.816611 0.641233 0.028910 H\n0.953181 0.675608 0.774832 H\n0.930631 0.907462 0.811167 H\n0.593643 0.593670 0.306425 H\n0.658183 0.706650 0.954683 C\n0.804028 0.782429 0.801205 C\n0.471942 0.652910 0.627963 C\n0.604951 0.828304 0.674765 C\n0.473431 0.460539 0.341551 C\n0.530984 0.866593 0.022641 C\n0.685206 0.509779 0.584709 C\n0.538462 0.336503 0.226418 C\n0.153751 0.940377 0.311379 C\n0.155656 0.245381 -0.108484 C\n0.564859 0.366162 0.496660 C\n0.798643 0.299583 0.202971 O\n0.706005 -0.019707 0.070611 O\n0.272462 -0.108463 0.029709 O\n0.348493 0.274598 0.157005 O\n",
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{
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"created_at": "2022-09-04T14:36:56.826449Z",
"updated_at": "2022-09-04T14:36:56.826469Z",
"structure_string": "H16 C14 N4\n1.0\n3.926393 -0.101890 0.987534\n-0.181987 5.818197 -1.127355\n0.320911 0.144846 12.361983\nH C N\n16 14 4\ndirect\n0.509260 0.380287 0.097655 H\n0.146339 0.625037 0.724601 H\n0.146341 0.125036 0.224601 H\n0.618175 0.323324 0.315547 H\n0.618173 0.823325 0.815548 H\n0.287825 0.565519 0.944586 H\n-0.002950 0.008681 0.626234 H\n-0.002949 0.508681 0.126235 H\n0.287826 0.065519 0.444586 H\n0.832808 0.433936 0.916689 H\n0.298758 0.803323 0.280700 H\n0.298758 0.303323 0.780700 H\n0.125985 0.519833 0.288676 H\n0.125985 0.019834 0.788675 H\n0.509259 0.880288 0.597655 H\n0.832809 0.933936 0.416690 H\n0.186445 0.824856 0.094159 C\n0.250372 0.557495 0.634996 C\n0.250373 0.057495 0.134995 C\n0.452663 0.702324 0.563053 C\n0.452664 0.202324 0.063053 C\n0.186447 0.324857 0.594159 C\n0.591607 0.623663 0.446804 C\n0.067048 0.190674 0.778901 C\n0.324278 0.246685 0.478164 C\n0.324278 0.746686 0.978164 C\n0.518798 0.392519 0.405179 C\n0.518797 0.892519 0.905179 C\n0.067047 0.690675 0.278902 C\n0.591608 0.123664 0.946803 C\n0.996726 0.673922 0.167022 N\n0.790337 0.273206 0.876065 N\n0.790339 0.773206 0.376065 N\n0.996725 0.173923 0.667023 N\n",
"nsites": 34,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4201363887846439,
"density_atomic": 0.12100394400055672,
"volume": 280.9825768971925,
"volume_molar": 4.976813615242404,
"formula_full": "H16 C14 N4",
"formula_reduced": "H8C7N2",
"formula_anonymous": "A2B7C8",
"energy_above_hull": 5.387462735294117,
"spacegroup": 1
}
]
}