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{
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"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
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{
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"structure_string": "Ta4 S9 Br8\n1.0\n6.499067 0.000000 2.507834\n3.249533 9.065564 1.253917\n-0.014100 0.000000 9.711644\nTa S Br\n4 9 8\ndirect\n0.116778 0.816241 0.816241 Ta\n0.933019 0.183759 0.816240 Ta\n0.749260 0.183759 0.183759 Ta\n0.933019 0.816241 0.183759 Ta\n0.314231 -0.000000 0.729835 S\n0.731625 -0.000000 0.395681 S\n0.044068 0.270164 0.000000 S\n0.820757 -0.000000 -0.000000 S\n0.314231 0.729836 0.000000 S\n0.127305 0.604318 0.000000 S\n0.127305 -0.000000 0.604318 S\n0.731625 0.395681 -0.000000 S\n0.044068 -0.000000 0.270164 S\n0.586429 0.234328 0.765671 Br\n0.352100 0.234328 0.234328 Br\n0.820757 0.765671 0.765671 Br\n0.440095 0.638665 0.638665 Br\n0.586429 0.765671 0.234328 Br\n0.078760 0.361335 0.638665 Br\n0.717425 0.361335 0.361335 Br\n0.078760 0.638665 0.361335 Br\n",
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"structure_string": "Ba2 Mg1 B6 O12\n1.0\n3.562082 2.056467 5.527140\n-3.562000 2.056470 5.527084\n0.000044 -4.113222 5.527218\nBa Mg B O\n2 1 6 12\ndirect\n0.212853 0.212854 0.212851 Ba\n0.787147 0.787147 0.787147 Ba\n0.000000 0.000000 0.000000 Mg\n0.363369 0.644964 0.756828 B\n0.644963 0.756830 0.363368 B\n0.756828 0.363371 0.644963 B\n0.636631 0.355037 0.243171 B\n0.355036 0.243171 0.636631 B\n0.243171 0.636630 0.355036 B\n0.464647 0.572827 0.196407 O\n0.803591 0.535353 0.427173 O\n0.427171 0.803592 0.535350 O\n0.535353 0.427174 0.803592 O\n0.312082 0.084251 0.841886 O\n0.158115 0.687915 0.915749 O\n0.084250 0.841886 0.312082 O\n0.687917 0.915750 0.158113 O\n0.572828 0.196409 0.464649 O\n0.915750 0.158115 0.687917 O\n0.841885 0.312086 0.084250 O\n0.196409 0.464648 0.572826 O\n",
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{
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"structure_string": "Zr2 Co12 P7\n1.0\n0.000000 8.934404 0.001033\n3.559249 0.000000 0.000000\n0.000000 -4.466213 -7.737985\nZr Co P\n2 12 7\ndirect\n0.666665 0.000000 0.333335 Zr\n0.333337 0.500000 0.666667 Zr\n0.132898 0.500000 0.233947 Co\n0.101048 0.500000 0.867103 Co\n0.766053 0.500000 0.898953 Co\n0.276197 0.000000 0.118685 Co\n0.842487 0.000000 0.723802 Co\n0.881316 0.000000 0.157510 Co\n0.439639 0.500000 0.054978 Co\n0.615338 0.500000 0.560361 Co\n0.375251 0.000000 0.439219 Co\n0.063970 0.000000 0.624748 Co\n0.560782 0.000000 0.936035 Co\n0.945018 0.500000 0.384661 Co\n0.291995 0.000000 0.882896 P\n0.884129 0.500000 0.594464 P\n0.405534 0.500000 0.289663 P\n0.710335 0.500000 0.115874 P\n0.000001 0.000000 -0.000001 P\n0.590907 0.000000 0.708009 P\n0.117103 0.000000 0.409094 P\n",
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"updated_at": "2022-09-04T14:38:02.063685Z",
"structure_string": "Ca6 Sn3 S12\n1.0\n5.857448 -10.145399 -0.000000\n5.857448 10.145399 0.000000\n0.000000 0.000000 3.930976\nCa Sn S\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500001 Ca\n0.666667 0.333333 0.500001 Ca\n0.709906 0.709906 0.500001 Ca\n0.290094 0.000000 0.500001 Ca\n0.000000 0.290094 0.500001 Ca\n0.341115 0.341115 0.000000 Sn\n0.658885 0.000000 0.000000 Sn\n0.000000 0.658885 0.000000 Sn\n0.198935 0.444811 0.000000 S\n0.754126 0.555190 0.000000 S\n0.801065 0.245875 0.000000 S\n0.444811 0.198935 0.000000 S\n0.000000 0.522598 0.500001 S\n0.827254 0.000000 0.500001 S\n0.477402 0.477402 0.500001 S\n0.000000 0.827254 0.500001 S\n0.245875 0.801065 0.000000 S\n0.172746 0.172746 0.500001 S\n0.522598 0.000000 0.500001 S\n0.555190 0.754126 0.000000 S\n",
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"structure_string": "Nb2 Co12 P7\n1.0\n4.432357 -7.677068 -0.000000\n4.432357 7.677068 -0.000000\n-0.000000 -0.000000 3.536480\nNb Co P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.000000 Nb\n0.718115 0.881817 0.000000 Co\n0.389553 0.440815 0.500000 Co\n0.934364 0.375765 0.000000 Co\n0.624236 0.558600 0.000000 Co\n0.873063 0.784363 0.500000 Co\n0.441401 0.065636 0.000000 Co\n0.911301 0.126938 0.500000 Co\n0.051262 0.610447 0.500000 Co\n0.118183 0.836299 0.000000 Co\n0.559186 0.948739 0.500000 Co\n0.163702 0.281885 0.000000 Co\n0.215637 0.088699 0.500000 Co\n0.118997 0.406312 0.500000 P\n0.000000 0.000000 0.000000 P\n0.287316 0.881004 0.500000 P\n0.879231 0.589215 0.000000 P\n0.410786 0.290016 0.000000 P\n0.709984 0.120770 0.000000 P\n0.593688 0.712685 0.500000 P\n",
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"updated_at": "2022-09-04T14:37:53.485161Z",
"structure_string": "Si12 H1 N8\n1.0\n6.718998 0.000000 0.000000\n0.000000 6.718998 0.000000\n0.000000 -0.000000 6.718950\nSi H N\n12 1 8\ndirect\n0.500000 0.178166 0.182367 Si\n0.821835 0.821835 0.504199 Si\n0.178166 0.821835 0.504199 Si\n0.821835 0.178166 0.504199 Si\n0.178166 0.500000 0.182367 Si\n0.821832 0.500000 0.826035 Si\n0.178166 0.178166 0.504199 Si\n0.821834 0.500000 0.182367 Si\n0.500000 0.178168 0.826035 Si\n0.500000 0.821834 0.182367 Si\n0.500000 0.821832 0.826035 Si\n0.178168 0.500000 0.826035 Si\n0.500000 0.500000 0.504355 H\n0.722137 0.277864 0.726337 N\n0.722130 0.277870 0.282070 N\n0.722137 0.722137 0.726337 N\n0.277870 0.722130 0.282070 N\n0.277864 0.277864 0.726337 N\n0.277864 0.722137 0.726337 N\n0.277870 0.277870 0.282070 N\n0.722130 0.722130 0.282070 N\n",
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"structure_string": "Ho2 Ni12 P7\n1.0\n9.072249 0.000000 0.000000\n-4.536124 7.856798 -0.000000\n-0.000000 -0.000000 3.697679\nHo Ni P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.431596 0.049575 0.000000 Ni\n0.877970 0.152931 0.500000 Ni\n0.062041 0.627624 0.500000 Ni\n0.565584 0.937960 0.500000 Ni\n0.372376 0.434417 0.500000 Ni\n0.784395 0.906676 0.000000 Ni\n0.093325 0.877719 0.000000 Ni\n0.122281 0.215606 0.000000 Ni\n0.274961 0.122030 0.500000 Ni\n0.847070 0.725039 0.500000 Ni\n0.617979 0.568404 0.000000 Ni\n0.950426 0.382022 0.000000 Ni\n0.405426 0.294304 0.000000 P\n0.888879 0.594575 0.000000 P\n0.295218 0.886917 0.500000 P\n0.591700 0.704783 0.500000 P\n0.113083 0.408300 0.500000 P\n0.705696 0.111122 0.000000 P\n0.000000 0.000000 0.500000 P\n",
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"structure_string": "Rh9 S12\n1.0\n6.157623 -0.017370 -1.345632\n-1.702027 7.367673 -0.277537\n-0.008588 -0.003029 7.566799\nRh S\n9 12\ndirect\n0.548500 0.490706 0.782786 Rh\n0.451498 0.509293 0.217213 Rh\n0.548500 0.782786 0.490706 Rh\n0.945158 0.649643 0.649643 Rh\n0.054840 0.350356 0.350356 Rh\n0.500000 -0.000000 0.000000 Rh\n-0.000001 0.839241 0.160759 Rh\n-0.000000 0.160759 0.839241 Rh\n0.451498 0.217213 0.509293 Rh\n0.613201 0.715702 0.031496 S\n0.898492 0.857304 0.439421 S\n0.386797 0.968503 0.284297 S\n0.386797 0.284298 0.968504 S\n0.613201 0.031496 0.715702 S\n0.110380 0.882084 0.882084 S\n0.889619 0.117915 0.117915 S\n0.898492 0.439421 0.857304 S\n0.101507 0.142696 0.560579 S\n0.101507 0.560579 0.142696 S\n0.271803 0.584751 0.584751 S\n0.728195 0.415249 0.415249 S\n",
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"structure_string": "Li3 Fe3 P3 O12\n1.0\n2.606321 -4.514281 0.000000\n2.606321 4.514281 -0.000000\n-0.000000 0.000000 12.971233\nLi Fe P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n-0.000000 0.500000 0.666667 Fe\n0.500000 0.500000 0.333333 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.166667 P\n0.500000 0.500000 0.833333 P\n0.500000 -0.000000 0.500000 P\n0.780697 0.598066 0.766816 O\n0.817369 0.598066 0.233184 O\n0.401933 0.219302 0.899851 O\n0.401933 0.182631 0.433483 O\n0.598066 0.817369 0.433483 O\n0.219302 0.817369 0.566517 O\n0.219302 0.401933 0.766816 O\n0.182631 0.401933 0.233184 O\n0.817369 0.219302 0.100149 O\n0.182631 0.780697 0.100149 O\n0.598066 0.780697 0.899851 O\n0.780697 0.182631 0.566517 O\n",
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{
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"created_at": "2022-09-04T14:36:12.149208Z",
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"structure_string": "Ce2 Fe12 P7\n1.0\n8.991304 -0.000000 -0.000000\n-4.495652 7.786698 0.000000\n0.000000 0.000000 3.661468\nCe Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.429407 0.062273 0.000000 Fe\n0.901010 0.116524 0.500000 Fe\n0.215514 0.098990 0.500000 Fe\n0.564884 0.946147 0.500000 Fe\n0.053853 0.618736 0.500000 Fe\n0.883476 0.784487 0.500000 Fe\n0.727900 0.878216 0.000000 Fe\n0.121784 0.849684 0.000000 Fe\n0.150316 0.272100 0.000000 Fe\n0.937727 0.367135 0.000000 Fe\n0.632865 0.570593 0.000000 Fe\n0.381264 0.435117 0.500000 Fe\n0.604815 0.708725 0.500000 P\n0.405214 0.300657 0.000000 P\n0.895443 0.594786 0.000000 P\n0.699343 0.104557 0.000000 P\n0.103910 0.395185 0.500000 P\n0.291275 0.896090 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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"structure_string": "Rb2 Sn1 H12 N6\n1.0\n6.619844 -0.000035 0.000005\n-3.309952 5.732911 -0.000001\n0.000004 0.000001 5.599800\nRb Sn H N\n2 1 12 6\ndirect\n0.666665 0.333332 0.793170 Rb\n0.333334 0.666667 0.206831 Rb\n0.000000 0.000000 0.000000 Sn\n0.265529 0.207749 0.394248 H\n0.792252 0.057779 0.394247 H\n0.942218 0.734470 0.394246 H\n0.734469 0.792250 0.605753 H\n0.057780 0.265529 0.605755 H\n0.207747 0.942220 0.605753 H\n0.862143 0.286463 0.226690 H\n0.713530 0.575676 0.226689 H\n0.575679 0.862142 0.773311 H\n0.137856 0.713536 0.773311 H\n0.286468 0.424323 0.773312 H\n0.424319 0.137857 0.226690 H\n0.791394 0.107936 0.220657 N\n0.107942 0.316547 0.779342 N\n0.208604 0.892063 0.779344 N\n0.683453 0.791390 0.779344 N\n0.892056 0.683452 0.220659 N\n0.316546 0.208608 0.220657 N\n",
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"volume": 212.51722939810628,
"volume_molar": 6.094326996955267,
"formula_full": "Rb2 Sn1 H12 N6",
"formula_reduced": "Rb2Sn(H2N)6",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 3.6277100571428567,
"spacegroup": 147
}
]
}