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{
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{
"id": "jvasp-62981",
"created_at": "2022-09-04T14:35:40.748554Z",
"updated_at": "2022-09-04T14:35:40.748567Z",
"structure_string": "Th1 B2 Pt2 C1\n1.0\n-1.927033 1.927033 5.456641\n1.927033 -1.927033 5.456641\n1.927033 1.927033 -5.456641\nTh B Pt C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.635960 0.635960 0.000000 B\n0.364039 0.364039 0.000000 B\n0.250000 0.749999 0.499999 Pt\n0.749999 0.250000 0.499999 Pt\n0.500000 0.500000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:37:02.810049Z",
"updated_at": "2022-09-04T14:37:02.810079Z",
"structure_string": "Sm1 Cr2 Si2 C1\n1.0\n3.984869 0.000000 0.000000\n-0.000000 3.984869 0.000000\n-0.000000 -0.000000 5.339533\nSm Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.269803 Si\n0.500000 0.500000 0.730197 Si\n0.000000 0.000000 0.000000 C\n",
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"volume": 84.78741068033743,
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{
"id": "jvasp-101955",
"created_at": "2022-09-04T14:36:48.896460Z",
"updated_at": "2022-09-04T14:36:48.896481Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.591659 -0.032549 0.377704\n0.023593 4.216852 0.204187\n-0.125085 0.030368 10.377131\nCd H C O\n1 8 6 4\ndirect\n0.639252 0.717956 0.204048 Cd\n0.357538 0.513872 0.505744 H\n0.885219 0.550366 0.549809 H\n0.357847 0.970363 0.613406 H\n0.398099 0.463909 0.748716 H\n0.505331 0.983774 0.880280 H\n0.059459 0.842633 0.868961 H\n0.872869 0.982216 0.648662 H\n0.915716 0.436026 0.786194 H\n0.073517 0.165439 0.011036 C\n0.216963 0.062604 0.877449 C\n0.165556 0.294103 0.762676 C\n0.000006 0.263764 0.394684 C\n0.101084 0.373915 0.523688 C\n0.124228 0.130577 0.636254 C\n0.158931 0.978496 0.107847 O\n0.783855 0.031998 0.388802 O\n0.116012 0.446410 0.293802 O\n0.850140 0.393413 0.023458 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 2.707219490221706,
"density_atomic": 0.12074776781522699,
"volume": 157.3528053046459,
"volume_molar": 4.987372329081328,
"formula_full": "Cd1 H8 C6 O4",
"formula_reduced": "CdH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
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},
{
"id": "jvasp-112178",
"created_at": "2022-09-04T14:38:44.569191Z",
"updated_at": "2022-09-04T14:38:44.569211Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.673809 0.030261 0.030001\n1.745384 4.674632 1.425099\n-0.014356 0.069588 9.441327\nCd H C O\n1 8 6 4\ndirect\n0.889674 0.511382 0.199720 Cd\n0.657785 0.976213 0.617152 H\n0.209611 0.000451 0.544405 H\n0.893897 0.454940 0.562477 H\n0.992489 0.549763 0.804310 H\n0.129328 0.040639 0.782198 H\n0.691140 0.050551 0.856221 H\n0.411674 0.489406 0.592815 H\n0.521227 0.564321 0.844876 H\n0.138940 0.031189 0.006489 C\n0.920535 0.142288 0.852433 C\n0.764094 0.468295 0.784826 C\n0.645954 -0.009326 0.393871 C\n0.524275 0.886556 0.547877 C\n0.645828 0.561007 0.617413 C\n0.287617 0.752100 0.060445 O\n0.873254 0.819790 0.333938 O\n0.522834 0.269332 0.338151 O\n0.192781 0.199309 0.069481 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 2.641222754231441,
"density_atomic": 0.11780417252023936,
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"formula_full": "Cd1 H8 C6 O4",
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},
{
"id": "jvasp-38407",
"created_at": "2022-09-04T14:38:33.059359Z",
"updated_at": "2022-09-04T14:38:33.059390Z",
"structure_string": "Pr2 Co8 B8\n1.0\n3.789698 0.000118 0.000056\n-0.000251 7.109231 0.001846\n-0.000088 -0.001779 7.109325\nPr Co B\n2 8 8\ndirect\n0.249998 0.750000 0.250001 Pr\n0.750002 0.250000 0.750000 Pr\n0.143582 0.363853 0.393521 Co\n0.643578 0.393523 0.136150 Co\n0.643578 0.106478 0.363851 Co\n0.143584 0.136147 0.106479 Co\n0.856417 0.863853 0.893522 Co\n0.356422 0.606477 0.863850 Co\n0.356422 0.893522 0.636150 Co\n0.856419 0.636147 0.606479 Co\n0.353773 0.545291 0.588004 B\n0.146224 0.412000 0.045293 B\n0.146224 0.088000 0.454707 B\n0.646227 0.454709 0.411997 B\n0.646227 0.045291 0.088004 B\n0.853777 0.588000 0.954707 B\n0.853776 0.912000 0.545294 B\n0.353773 0.954709 0.911996 B\n",
"nsites": 18,
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"elements": [
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"density": 7.280366424893424,
"density_atomic": 0.09397598350863776,
"volume": 191.5382987010244,
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"formula_full": "Pr2 Co8 B8",
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},
{
"id": "jvasp-101954",
"created_at": "2022-09-04T14:36:43.287130Z",
"updated_at": "2022-09-04T14:36:43.287147Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.926606 0.068910 -0.058839\n1.478355 4.380165 0.340175\n-0.191782 -0.103008 9.365599\nCd H C O\n1 8 6 4\ndirect\n0.605360 0.719559 0.796053 Cd\n0.851979 0.682862 0.485703 H\n0.278581 0.588953 0.416764 H\n0.743579 0.477479 0.274490 H\n0.372188 0.283199 0.193898 H\n0.932856 0.850142 0.175350 H\n0.359358 0.756457 0.106342 H\n0.839045 0.156082 0.398143 H\n0.467708 0.961826 0.317569 H\n0.960596 0.134049 0.994921 C\n0.129781 0.951982 0.134591 C\n0.251481 0.128518 0.248448 C\n0.250452 0.305150 0.597181 C\n0.081500 0.487250 0.457489 C\n0.959784 0.310758 0.343611 C\n-0.005496 0.990158 0.880008 O\n0.419508 0.018489 0.594413 O\n0.216330 0.449020 0.712108 O\n0.791557 0.420713 -0.002305 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 2.6587866559825684,
"density_atomic": 0.11858756002843174,
"volume": 160.2191662889825,
"volume_molar": 5.078223009695261,
"formula_full": "Cd1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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},
{
"id": "jvasp-103968",
"created_at": "2022-09-04T14:36:32.215678Z",
"updated_at": "2022-09-04T14:36:32.215689Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.890062 -0.125520 -0.338017\n-0.786156 4.170664 -0.237144\n-0.012827 0.096139 10.065311\nCd H C O\n1 8 6 4\ndirect\n0.955196 0.634045 0.185836 Cd\n0.847911 0.410677 0.525398 H\n0.428693 0.500329 0.514467 H\n0.657093 0.950421 0.661917 H\n0.710756 0.468095 0.803585 H\n0.511978 0.950201 0.909865 H\n0.076346 0.923686 0.842233 H\n0.211078 0.945031 0.615382 H\n0.272622 0.475029 0.746664 H\n0.251106 0.264796 0.006039 C\n0.321444 0.096011 0.879471 C\n0.452165 0.312615 0.768982 C\n0.456394 0.109099 0.386218 C\n0.566181 0.299413 0.520434 C\n0.470013 0.107235 0.641696 C\n0.001284 0.129102 0.071315 O\n0.204102 0.857916 0.382102 O\n0.601473 0.204228 0.283365 O\n0.427609 0.550011 0.044702 O\n",
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],
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"density_atomic": 0.11699249927074583,
"volume": 162.40357389092023,
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"formula_full": "Cd1 H8 C6 O4",
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},
{
"id": "jvasp-19684",
"created_at": "2022-09-04T14:37:49.154583Z",
"updated_at": "2022-09-04T14:37:49.154603Z",
"structure_string": "Nb6 Ge2\n1.0\n5.184173 0.000000 -0.000000\n-0.000000 5.184173 -0.000000\n0.000000 -0.000000 5.184173\nNb Ge\n6 2\ndirect\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.750000 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.375136441942736,
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"volume": 139.328017500725,
"volume_molar": 10.488161665013866,
"formula_full": "Nb6 Ge2",
"formula_reduced": "Nb3Ge",
"formula_anonymous": "AB3",
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"spacegroup": 223
},
{
"id": "jvasp-112177",
"created_at": "2022-09-04T14:38:45.747134Z",
"updated_at": "2022-09-04T14:38:45.747158Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n4.012770 0.021575 0.354857\n0.872381 3.946863 0.250130\n0.874662 -0.216009 10.245914\nCd H C O\n1 8 6 4\ndirect\n0.239203 0.253113 0.793606 Cd\n0.536451 0.055873 0.492640 H\n-0.005049 -0.053555 0.457637 H\n0.514905 0.531472 0.376673 H\n0.507389 0.077012 0.246017 H\n0.483182 0.560022 0.129536 H\n-0.058308 0.450347 0.094627 H\n-0.029211 0.429305 0.341207 H\n0.963272 -0.025161 0.210574 H\n0.704088 0.875598 0.985246 C\n0.717521 0.662925 0.111016 C\n0.733494 0.864095 0.230861 C\n0.774442 0.630728 0.601972 C\n0.760703 0.843398 0.476209 C\n0.744679 0.642221 0.356375 C\n0.446509 0.124562 0.982699 O\n0.032154 0.381861 0.604464 O\n0.529692 0.702281 0.700356 O\n0.949003 0.803962 0.886918 O\n",
"nsites": 19,
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"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
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"elements": [
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],
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"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
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},
{
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"created_at": "2022-09-04T14:37:40.732477Z",
"updated_at": "2022-09-04T14:37:40.732492Z",
"structure_string": "Er2 B4 C1\n1.0\n-3.251541 -0.000000 0.000000\n-1.625771 -3.273498 3.717691\n-1.625771 3.273498 3.717691\nEr B C\n2 4 1\ndirect\n0.265747 0.234252 0.234252 Er\n0.734252 0.765747 0.765747 Er\n0.500000 0.365776 0.634224 B\n0.500000 0.634224 0.365776 B\n-0.000000 0.772385 0.227615 B\n-0.000000 0.227615 0.772385 B\n0.000000 0.000000 0.000000 C\n",
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},
{
"id": "jvasp-103967",
"created_at": "2022-09-04T14:36:30.893046Z",
"updated_at": "2022-09-04T14:36:30.893083Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n4.021440 0.085083 0.140409\n0.859958 3.987264 0.730895\n0.061545 0.236442 10.197469\nCd H C O\n1 8 6 4\ndirect\n0.698199 0.971888 0.205013 Cd\n0.505777 -0.004498 0.502602 H\n0.382166 0.401564 0.546542 H\n0.977676 0.846499 0.615747 H\n0.526866 0.699202 0.746026 H\n0.014183 0.542302 0.863459 H\n0.890570 0.948320 0.907444 H\n0.869480 0.244756 0.663995 H\n0.418614 0.097428 0.794303 H\n0.323374 0.614636 0.013305 C\n0.109437 0.751855 0.887113 C\n0.310347 0.898664 0.767555 C\n0.072995 0.329155 0.396715 C\n0.286909 0.191988 0.522912 C\n0.085977 0.045259 0.642478 C\n0.257124 0.765675 0.112816 O\n0.829294 0.589458 0.395311 O\n0.139293 0.178126 0.297204 O\n0.567023 0.354288 0.014710 O\n",
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}
]
}