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{
"id": "jvasp-62694",
"created_at": "2022-09-04T14:36:14.136238Z",
"updated_at": "2022-09-04T14:36:14.136258Z",
"structure_string": "Tb4 Mn4 B16\n1.0\n3.440373 0.000000 0.000000\n0.000000 5.913978 -0.000000\n0.000000 0.000000 11.434781\nTb Mn B\n4 4 16\ndirect\n0.000000 0.125394 0.849463 Tb\n0.000000 0.874607 0.150537 Tb\n0.000000 0.374606 0.349463 Tb\n0.000000 0.625394 0.650537 Tb\n0.000000 0.126805 0.583394 Mn\n0.000000 0.873195 0.416606 Mn\n0.000000 0.373195 0.083394 Mn\n0.000000 0.626805 0.916606 Mn\n0.500000 0.525062 0.190428 B\n0.500000 0.474938 0.809572 B\n0.500000 0.888107 0.546115 B\n0.500000 0.111894 0.453885 B\n0.500000 0.611894 0.046115 B\n0.500000 0.388107 0.953885 B\n0.500000 0.861053 0.967781 B\n0.500000 0.780087 0.816665 B\n0.500000 0.638947 0.467782 B\n0.500000 0.361053 0.532218 B\n0.500000 0.025062 0.309572 B\n0.500000 0.219913 0.183334 B\n0.500000 0.719913 0.316666 B\n0.500000 0.280087 0.683334 B\n0.500000 0.138947 0.032218 B\n0.500000 0.974938 0.690428 B\n",
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{
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"structure_string": "Zr2 Cr1 Co3\n1.0\n4.273455 0.000417 2.212283\n1.346072 4.055923 2.212283\n0.000577 0.000417 4.812133\nZr Cr Co\n2 1 3\ndirect\n0.627363 0.627363 0.627360 Zr\n0.372638 0.372638 0.372637 Zr\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000001 Co\n0.000000 0.000000 0.499999 Co\n",
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{
"id": "jvasp-103496",
"created_at": "2022-09-04T14:38:39.880559Z",
"updated_at": "2022-09-04T14:38:39.880626Z",
"structure_string": "Cr3 Fe3 Si1 As2\n1.0\n6.013255 -0.000000 0.000000\n-3.006627 5.207633 -0.000000\n0.000000 -0.000000 3.636886\nCr Fe Si As\n3 3 1 2\ndirect\n0.411389 0.411388 0.500001 Cr\n0.588612 0.000000 0.500001 Cr\n-0.000000 0.588611 0.500001 Cr\n0.758246 0.758246 0.000000 Fe\n0.241754 0.000000 0.000000 Fe\n-0.000000 0.241754 0.000000 Fe\n0.000000 0.000000 0.500001 Si\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n",
"nsites": 9,
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"density_atomic": 0.07902469528260082,
"volume": 113.88844927291437,
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"formula_full": "Cr3 Fe3 Si1 As2",
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{
"id": "jvasp-41345",
"created_at": "2022-09-04T14:37:41.138357Z",
"updated_at": "2022-09-04T14:37:41.138376Z",
"structure_string": "Pa1 Al1 Tc2\n1.0\n0.000000 3.267085 3.267085\n3.267085 0.000000 3.267085\n3.267085 3.267085 0.000000\nPa Al Tc\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Pa\n0.249999 0.249999 0.249999 Al\n0.000000 0.000000 0.000000 Tc\n0.500001 0.500001 0.500001 Tc\n",
"nsites": 4,
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"density_atomic": 0.05735201679784169,
"volume": 69.74471384501567,
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},
{
"id": "jvasp-112175",
"created_at": "2022-09-04T14:38:44.530145Z",
"updated_at": "2022-09-04T14:38:44.530162Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.710755 -0.114924 -0.273016\n-1.233857 4.399242 -0.117171\n0.204102 -0.099605 10.027644\nCd H C O\n1 8 6 4\ndirect\n0.006226 0.786290 0.787368 Cd\n0.242237 0.576539 0.433686 H\n0.709347 0.619117 0.483665 H\n0.163125 0.040396 0.334154 H\n0.377905 0.492234 0.189339 H\n0.303333 0.953341 0.091092 H\n0.770525 0.996096 0.141019 H\n0.634676 0.080271 0.385407 H\n0.849450 0.532130 0.240592 H\n0.707397 0.257737 0.978752 C\n0.578436 0.128091 0.110856 C\n0.569043 0.362562 0.222430 C\n0.305048 0.314878 0.595975 C\n0.434190 0.444452 0.463882 C\n0.443549 0.209953 0.352313 C\n0.899059 0.537739 0.978002 O\n0.387166 0.498881 0.701687 O\n0.113225 0.034922 0.596739 O\n0.625296 0.073791 0.873025 O\n",
"nsites": 19,
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"density": 2.6223480663476058,
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"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-112176",
"created_at": "2022-09-04T14:38:45.984841Z",
"updated_at": "2022-09-04T14:38:45.984873Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.717754 0.118743 0.379725\n1.427753 4.346905 0.533581\n0.311841 0.109895 10.403377\nCd H C O\n1 8 6 4\ndirect\n0.721121 0.228993 0.798208 Cd\n0.565970 0.502592 0.484490 H\n0.185948 0.370072 0.483139 H\n0.212072 0.013952 0.362132 H\n0.625730 0.564079 0.234516 H\n0.256275 0.087910 0.113276 H\n0.876294 0.955329 0.111939 H\n0.816600 0.893913 0.361888 H\n0.230292 0.443993 0.234287 H\n0.362938 0.739864 0.985493 C\n0.189771 0.873083 0.114024 C\n0.311276 0.651272 0.235674 C\n0.079323 0.718098 0.610927 C\n0.252496 0.584876 0.482395 C\n0.131050 0.806691 0.360741 C\n0.542656 0.449808 0.986550 O\n0.899607 0.008154 0.609874 O\n0.122118 0.530874 0.716142 O\n0.320136 0.927085 0.880277 O\n",
"nsites": 19,
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"density": 2.5707033954312095,
"density_atomic": 0.11465885859440335,
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"formula_full": "Cd1 H8 C6 O4",
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},
{
"id": "jvasp-39260",
"created_at": "2022-09-04T14:38:10.713494Z",
"updated_at": "2022-09-04T14:38:10.713525Z",
"structure_string": "Ho4 V4 B16\n1.0\n3.452807 0.000000 0.000000\n0.000000 5.987494 0.000000\n0.000000 -0.000000 11.586895\nHo V B\n4 4 16\ndirect\n0.000000 0.123910 0.151432 Ho\n0.000000 0.876089 0.848568 Ho\n0.000000 0.623910 0.348568 Ho\n0.000000 0.376089 0.651433 Ho\n0.000000 0.127065 0.417113 V\n0.000000 0.872935 0.582887 V\n0.000000 0.627064 0.082887 V\n0.000000 0.372935 0.917113 V\n0.500000 0.614980 0.952428 B\n0.500000 0.385019 0.047573 B\n0.500000 0.135353 0.967632 B\n0.500000 0.864647 0.032368 B\n0.500000 0.635353 0.532369 B\n0.500000 0.364647 0.467632 B\n0.500000 0.213425 0.814172 B\n0.500000 0.023294 0.692465 B\n0.500000 0.713425 0.685829 B\n0.500000 0.286575 0.314172 B\n0.500000 0.885019 0.452428 B\n0.500000 0.976705 0.307535 B\n0.500000 0.523294 0.807535 B\n0.500000 0.476705 0.192465 B\n0.500000 0.786574 0.185829 B\n0.500000 0.114981 0.547573 B\n",
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{
"id": "jvasp-71167",
"created_at": "2022-09-04T14:36:18.064815Z",
"updated_at": "2022-09-04T14:36:18.064841Z",
"structure_string": "Be1 Co1 Mo2\n1.0\n2.659401 0.000000 0.000000\n0.000000 2.659401 0.000000\n0.000000 0.000000 7.017784\nBe Co Mo\n1 1 2\ndirect\n0.000000 0.000000 0.541723 Be\n0.500000 0.500000 0.708679 Co\n0.000000 0.000000 0.958456 Mo\n0.500000 0.500000 0.291141 Mo\n",
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"density": 8.692866522642852,
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"volume": 49.63267155647079,
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"formula_full": "Be1 Co1 Mo2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"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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{
"id": "jvasp-35432",
"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-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",
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],
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"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
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},
{
"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",
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}
]
}