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{
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"results": [
{
"id": "mp-1217890",
"created_at": "2022-09-04T14:40:58.157250Z",
"structure_string": "Ta1 Se1 S1\n1.0\n1.716664 -2.973349 0.000000\n1.716664 2.973349 0.000000\n0.000000 0.000000 6.399950\nTa Se S\n1 1 1\ndirect\n0.666667 0.333333 0.010597 Ta\n0.333333 0.666667 0.743908 Se\n0.000000 0.000000 0.245495 S\n",
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{
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"created_at": "2022-09-04T14:47:00.678945Z",
"structure_string": "Ta3 Si6\n1.0\n2.403015 -4.162144 0.000000\n2.403015 4.162144 0.000000\n0.000000 0.000000 6.603700\nTa Si\n3 6\ndirect\n0.000000 0.500000 0.166667 Ta\n0.500000 0.500000 0.833333 Ta\n0.500000 0.000000 0.500000 Ta\n0.840882 0.681765 0.500000 Si\n0.159118 0.840882 0.833333 Si\n0.681765 0.840882 0.166667 Si\n0.159118 0.318235 0.500000 Si\n0.840882 0.159118 0.833333 Si\n0.318235 0.159118 0.166667 Si\n",
"nsites": 9,
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"elements": [
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"formula_full": "Ta3 Si6",
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"updated_at": "2021-11-28T01:37:45.096000Z",
"spacegroup": 180
},
{
"id": "mp-11192",
"created_at": "2022-09-04T14:39:46.300009Z",
"structure_string": "Ta3 Si6\n1.0\n2.403116 -4.162319 0.000000\n2.403116 4.162319 0.000000\n0.000000 0.000000 6.604105\nTa Si\n3 6\ndirect\n0.000000 0.500000 0.333333 Ta\n0.500000 0.500000 0.666667 Ta\n0.500000 0.000000 0.000000 Ta\n0.840893 0.681786 0.000000 Si\n0.159107 0.840893 0.666667 Si\n0.681786 0.840893 0.333333 Si\n0.159107 0.318214 0.000000 Si\n0.840893 0.159107 0.666667 Si\n0.318214 0.159107 0.333333 Si\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ta",
"Si"
],
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"density": 8.94092445626548,
"density_atomic": 0.0681221659179113,
"volume": 132.1155879107719,
"volume_molar": 8.840207410986919,
"formula_full": "Ta3 Si6",
"formula_reduced": "TaSi2",
"formula_anonymous": "AB2",
"energy": -71.995942,
"energy_per_atom": -7.999549111111111,
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"updated_at": "2021-11-28T01:34:42.180000Z",
"spacegroup": 181
},
{
"id": "mp-657794",
"created_at": "2022-09-04T14:40:23.760471Z",
"structure_string": "Ta2 Si4 H70 C24 N8\n1.0\n-8.345555 0.000000 0.000000\n3.918787 9.477211 0.000000\n-0.639715 -4.833928 -13.918380\nTa Si H C N\n2 4 70 24 8\ndirect\n0.805910 0.267183 0.810105 Ta\n0.194090 0.732817 0.189895 Ta\n0.557854 0.996019 0.769825 Si\n0.442146 0.003981 0.230175 Si\n0.180193 0.820681 0.391992 Si\n0.819807 0.179319 0.608008 Si\n0.942291 0.656359 0.641296 H\n0.570486 0.307263 0.965674 H\n0.905436 0.033758 0.536347 H\n0.094564 0.966242 0.463653 H\n0.033724 0.434662 0.595563 H\n0.787516 0.181673 0.067417 H\n0.980836 0.600794 0.769313 H\n0.642962 0.519407 0.575101 H\n0.676605 0.357921 0.488615 H\n0.012989 0.771673 0.980734 H\n0.706789 0.587792 0.195620 H\n0.617746 0.003280 0.942447 H\n0.949396 0.359386 0.057220 H\n0.966276 0.565338 0.404437 H\n0.359046 0.542888 0.141140 H\n0.098561 0.345794 0.535172 H\n0.541190 0.171131 0.500755 H\n0.309985 0.083920 0.674941 H\n0.476359 0.507422 0.331263 H\n0.429514 0.692737 0.034326 H\n0.193566 0.330138 0.288569 H\n0.704485 0.803894 0.858818 H\n0.532272 0.335577 0.646706 H\n0.523641 0.492578 0.668737 H\n0.293211 0.412208 0.804380 H\n0.474194 0.102459 0.874964 H\n0.719334 0.918623 0.600393 H\n0.275950 0.746100 0.567686 H\n0.295515 0.196106 0.141182 H\n0.131962 0.297039 0.662361 H\n0.071008 0.037208 0.336227 H\n0.458810 0.828869 0.499245 H\n0.690015 0.916080 0.325059 H\n0.525806 0.897541 0.125036 H\n0.474403 0.721444 0.849048 H\n0.592746 0.775504 0.749069 H\n0.407254 0.224496 0.250931 H\n0.236683 0.889176 0.734394 H\n0.928992 0.962792 0.663773 H\n0.257538 0.527675 0.026205 H\n0.357038 0.480593 0.424899 H\n0.806434 0.669862 0.711431 H\n0.323395 0.642079 0.511385 H\n0.724050 0.253900 0.432314 H\n0.987011 0.228327 0.019266 H\n0.057709 0.343641 0.358704 H\n0.742462 0.472325 0.973795 H\n0.763317 0.110824 0.265606 H\n0.525597 0.278556 0.150952 H\n0.831765 0.862627 0.187107 H\n0.467728 0.664423 0.353294 H\n0.050604 0.640614 0.942780 H\n0.901439 0.654206 0.464828 H\n0.269208 0.360181 0.928948 H\n0.164575 0.482781 0.842797 H\n0.167121 0.100438 0.938260 H\n0.341585 0.962009 0.627100 H\n0.832879 0.899562 0.061740 H\n0.019164 0.399206 0.230687 H\n0.168235 0.137373 0.812893 H\n0.972219 0.027313 0.869556 H\n0.658415 0.037991 0.372900 H\n0.868038 0.702961 0.337639 H\n0.212484 0.818327 0.932583 H\n0.640954 0.457112 0.858860 H\n0.382254 0.996720 0.057553 H\n0.280666 0.081377 0.399607 H\n0.730792 0.639819 0.071052 H\n0.835425 0.517219 0.157203 H\n0.027781 0.972687 0.130444 H\n0.418398 0.930894 0.130407 C\n0.089767 0.124529 0.868119 C\n0.958668 0.672192 0.400101 C\n0.800068 0.615943 0.143787 C\n0.585716 0.807246 0.810101 C\n0.121139 0.399180 0.290782 C\n0.414284 0.192754 0.189899 C\n0.391863 0.551341 0.351231 C\n0.887818 0.272698 0.021460 C\n0.685941 0.395585 0.930579 C\n0.342353 0.981842 0.694309 C\n0.676762 0.246723 0.497445 C\n0.314059 0.604415 0.069421 C\n0.878861 0.600820 0.709218 C\n0.112182 0.727302 0.978540 C\n0.910233 0.875471 0.131881 C\n0.657647 0.018158 0.305691 C\n0.845359 0.007517 0.601917 C\n0.154641 0.992483 0.398083 C\n0.199932 0.384057 0.856213 C\n0.581602 0.069106 0.869593 C\n0.323238 0.753277 0.502555 C\n0.041332 0.327808 0.599899 C\n0.608137 0.448659 0.648769 C\n0.187049 0.666139 0.075205 N\n0.763663 0.449894 0.715741 N\n0.046319 0.257859 0.848103 N\n0.733390 0.143435 0.713227 N\n0.953681 0.742141 0.151897 N\n0.812951 0.333861 0.924795 N\n0.236337 0.550106 0.284259 N\n0.266610 0.856565 0.286773 N\n",
"nsites": 108,
"nelements": 5,
"elements": [
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"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Ta",
"density": 1.425621437724671,
"density_atomic": 0.09810684116837172,
"volume": 1100.8406622189534,
"volume_molar": 6.138349465013103,
"formula_full": "Ta2 Si4 H70 C24 N8",
"formula_reduced": "TaSi2H35(C3N)4",
"formula_anonymous": "AB2C4D12E35",
"energy": -478.81144962,
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"updated_at": "2021-11-28T01:34:55.669000Z",
"spacegroup": 2
},
{
"id": "mp-570584",
"created_at": "2022-09-04T14:44:30.022049Z",
"structure_string": "Ta2 Si4 H70 C24 N8\n1.0\n8.337765 -0.008263 0.360414\n3.789589 8.947830 3.278683\n0.002809 -0.005020 14.747792\nTa Si H C N\n2 4 70 24 8\ndirect\n0.194090 0.077288 0.189895 Ta\n0.805910 0.922712 0.810105 Ta\n0.442146 0.765844 0.230175 Si\n0.557854 0.234156 0.769825 Si\n0.819807 0.212673 0.608008 Si\n0.180193 0.787327 0.391992 Si\n0.057709 0.297655 0.358704 H\n0.429514 0.272937 0.034326 H\n0.094564 0.570105 0.463653 H\n0.905436 0.429895 0.536347 H\n0.966276 0.030225 0.404437 H\n0.212484 0.249090 0.932583 H\n0.019164 0.370107 0.230687 H\n0.357038 0.094508 0.424899 H\n0.323395 0.846536 0.511385 H\n0.987011 0.752407 0.019266 H\n0.293211 0.783412 0.804380 H\n0.382254 0.945727 0.057553 H\n0.050604 0.416606 0.942780 H\n0.033724 0.969775 0.595563 H\n0.640954 0.684028 0.858860 H\n0.901439 0.880966 0.464828 H\n0.458810 0.671886 0.499245 H\n0.690015 0.758861 0.325059 H\n0.523641 0.838685 0.668737 H\n0.570486 0.727063 0.965674 H\n0.806434 0.618707 0.711431 H\n0.295515 0.662712 0.141182 H\n0.467728 0.982283 0.353294 H\n0.476359 0.161316 0.331263 H\n0.706789 0.216588 0.195620 H\n0.525806 0.977423 0.125036 H\n0.280666 0.519016 0.399607 H\n0.724050 0.313786 0.432314 H\n0.704485 0.337288 0.858818 H\n0.868038 0.959400 0.337639 H\n0.928992 0.373435 0.663773 H\n0.541190 0.328114 0.500755 H\n0.309985 0.241139 0.674941 H\n0.474194 0.022577 0.874964 H\n0.525597 0.570492 0.150952 H\n0.407254 0.524573 0.250931 H\n0.592746 0.475427 0.749069 H\n0.763317 0.623570 0.265606 H\n0.071008 0.626565 0.336227 H\n0.742462 0.553880 0.973795 H\n0.642962 0.905492 0.575101 H\n0.193566 0.381293 0.288569 H\n0.676605 0.153464 0.488615 H\n0.275950 0.686214 0.567686 H\n0.012989 0.247593 0.980734 H\n0.942291 0.702345 0.641296 H\n0.257538 0.446120 0.026205 H\n0.236683 0.376430 0.734394 H\n0.474403 0.429508 0.849048 H\n0.168235 0.049734 0.812893 H\n0.532272 0.017717 0.646706 H\n0.949396 0.583394 0.057220 H\n0.098561 0.119034 0.535172 H\n0.730792 0.289129 0.071052 H\n0.835425 0.325578 0.157203 H\n0.832879 0.038698 0.061740 H\n0.658415 0.589109 0.372900 H\n0.167121 0.961302 0.938260 H\n0.980836 0.629893 0.769313 H\n0.831765 0.950266 0.187107 H\n0.027781 0.896869 0.130444 H\n0.341585 0.410891 0.627100 H\n0.131962 0.040600 0.662361 H\n0.787516 0.750910 0.067417 H\n0.359046 0.315972 0.141140 H\n0.617746 0.054273 0.942447 H\n0.719334 0.480984 0.600393 H\n0.269208 0.710871 0.928948 H\n0.164575 0.674422 0.842797 H\n0.972219 0.103131 0.869556 H\n0.581602 0.061301 0.869593 C\n0.910233 0.992648 0.131881 C\n0.041332 0.072293 0.599899 C\n0.199932 0.759730 0.856213 C\n0.414284 0.617347 0.189899 C\n0.878861 0.689962 0.709218 C\n0.585716 0.382653 0.810101 C\n0.608137 0.902572 0.648769 C\n0.112182 0.294158 0.978540 C\n0.314059 0.326164 0.069421 C\n0.657647 0.676151 0.305691 C\n0.323238 0.744168 0.502555 C\n0.685941 0.673836 0.930579 C\n0.121139 0.310038 0.290782 C\n0.887818 0.705842 0.021460 C\n0.089767 0.007352 0.868119 C\n0.342353 0.323849 0.694309 C\n0.154641 0.609434 0.398083 C\n0.845359 0.390566 0.601917 C\n0.800068 0.240270 0.143787 C\n0.418398 0.938699 0.130407 C\n0.676762 0.255832 0.497445 C\n0.958668 0.927707 0.400101 C\n0.391863 0.097428 0.351231 C\n0.812951 0.741344 0.924795 N\n0.236337 0.165635 0.284259 N\n0.953681 0.105962 0.151897 N\n0.266610 0.856662 0.286773 N\n0.046319 0.894038 0.848103 N\n0.187049 0.258656 0.075205 N\n0.763663 0.834365 0.715741 N\n0.733390 0.143338 0.713227 N\n",
"nsites": 108,
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"elements": [
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],
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"density": 1.425621458216687,
"density_atomic": 0.09810684257856862,
"volume": 1100.840646395367,
"volume_molar": 6.138349376779895,
"formula_full": "Ta2 Si4 H70 C24 N8",
"formula_reduced": "TaSi2H35(C3N)4",
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"energy": -595.50719069,
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"updated_at": "2021-11-28T01:36:43.764000Z",
"spacegroup": 2
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 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{
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{
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"created_at": "2022-09-04T14:45:15.154410Z",
"structure_string": "Ta2 Si2 As2\n1.0\n3.520590 0.000000 0.000000\n0.000000 3.520590 0.000000\n0.000000 0.000000 7.914163\nTa Si As\n2 2 2\ndirect\n0.500000 0.000000 0.253879 Ta\n0.000000 0.500000 0.746121 Ta\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.611265 As\n0.000000 0.500000 0.388735 As\n",
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"elements": [
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"Si",
"As"
],
"chemical_system": "As-Si-Ta",
"density": 9.613747025921608,
"density_atomic": 0.06116674323634546,
"volume": 98.09252025755693,
"volume_molar": 9.84544940823599,
"formula_full": "Ta2 Si2 As2",
"formula_reduced": "TaSiAs",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:56.307000Z",
"spacegroup": 129
},
{
"id": "mp-1217900",
"created_at": "2022-09-04T14:48:00.075800Z",
"structure_string": "Ta3 Si3 Ge3\n1.0\n2.455316 -4.252731 0.000000\n2.455316 4.252731 0.000000\n0.000000 0.000000 6.700639\nTa Si Ge\n3 3 3\ndirect\n0.337048 0.168524 0.500000 Ta\n0.831476 0.168524 0.166667 Ta\n0.831476 0.662952 0.833333 Ta\n0.008733 0.504366 0.500000 Si\n0.495634 0.504366 0.166667 Si\n0.495634 0.991267 0.833333 Si\n0.656310 0.828155 0.500000 Ge\n0.171845 0.828155 0.166667 Ge\n0.171845 0.343690 0.833333 Ge\n",
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"elements": [
"Ta",
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],
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"density": 10.02754533530561,
"density_atomic": 0.06431629020892247,
"volume": 139.93344408958848,
"volume_molar": 9.363321081545466,
"formula_full": "Ta3 Si3 Ge3",
"formula_reduced": "TaSiGe",
"formula_anonymous": "ABC",
"energy": -68.41947539,
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"updated_at": "2021-11-28T01:38:29.156000Z",
"spacegroup": 153
},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
"structure_string": "Ta4 Si4 H132 C44 N20 Cl4\n1.0\n10.435975 0.000000 -1.843440\n0.000000 12.983762 0.000000\n-0.043833 0.000000 16.393015\nTa Si H C N Cl\n4 4 132 44 20 4\ndirect\n0.641618 0.208238 0.339587 Ta\n0.141618 0.291762 0.839587 Ta\n0.358382 0.791762 0.660413 Ta\n0.858382 0.708238 0.160413 Ta\n0.326724 0.323636 0.326650 Si\n0.826724 0.176364 0.826650 Si\n0.673276 0.676364 0.673350 Si\n0.173276 0.823636 0.173350 Si\n0.530585 0.252718 0.105329 H\n0.030585 0.247282 0.605329 H\n0.469415 0.747282 0.894671 H\n0.969415 0.752718 0.394671 H\n0.477142 0.153541 0.167551 H\n0.977142 0.346459 0.667551 H\n0.522858 0.846459 0.832449 H\n0.022858 0.653541 0.332449 H\n0.603752 0.128937 0.111867 H\n0.103752 0.371063 0.611867 H\n0.396248 0.871063 0.888133 H\n0.896248 0.628937 0.388133 H\n0.728982 0.332023 0.142119 H\n0.228982 0.167977 0.642119 H\n0.271018 0.667977 0.857881 H\n0.771018 0.832023 0.357881 H\n0.809376 0.211323 0.152769 H\n0.309376 0.288677 0.652769 H\n0.190624 0.788677 0.847231 H\n0.690624 0.711323 0.347231 H\n0.834309 0.301813 0.236281 H\n0.334309 0.198187 0.736281 H\n0.165691 0.698187 0.763719 H\n0.665691 0.801813 0.263719 H\n0.873296 0.093415 0.530663 H\n0.373296 0.406585 0.030663 H\n0.126704 0.906585 0.469337 H\n0.626704 0.593415 0.969337 H\n0.785648 0.987624 0.480256 H\n0.285648 0.512376 0.980256 H\n0.214352 0.012376 0.519744 H\n0.714352 0.487624 0.019744 H\n0.702352 0.092670 0.516603 H\n0.202352 0.407330 0.016603 H\n0.297648 0.907330 0.483397 H\n0.797648 0.592670 0.983397 H\n0.979497 0.110552 0.412844 H\n0.479497 0.389448 0.912844 H\n0.020503 0.889448 0.587156 H\n0.520503 0.610552 0.087156 H\n0.889291 0.127341 0.311110 H\n0.389291 0.372659 0.811110 H\n0.110709 0.872659 0.688890 H\n0.610709 0.627341 0.188890 H\n0.887952 0.006365 0.362196 H\n0.387952 0.493635 0.862196 H\n0.112048 0.993635 0.637804 H\n0.612048 0.506365 0.137804 H\n0.349634 0.191314 0.487231 H\n0.849634 0.308686 0.987231 H\n0.650366 0.808686 0.512769 H\n0.150366 0.691314 0.012769 H\n0.483519 0.113244 0.529290 H\n0.983519 0.386756 0.029290 H\n0.516481 0.886756 0.470710 H\n0.016481 0.613244 0.970710 H\n0.407556 0.094783 0.423614 H\n0.907556 0.405217 0.923614 H\n0.592444 0.905217 0.576386 H\n0.092444 0.594783 0.076386 H\n0.480088 0.340598 0.531007 H\n0.980088 0.159402 0.031007 H\n0.519912 0.659402 0.468993 H\n0.019912 0.840598 0.968993 H\n0.624738 0.361385 0.489977 H\n0.124738 0.138615 0.989977 H\n0.375262 0.638615 0.510023 H\n0.875262 0.861385 0.010023 H\n0.619095 0.263741 0.566300 H\n0.119095 0.236259 0.066300 H\n0.380905 0.736259 0.433700 H\n0.880905 0.763741 0.933700 H\n0.868536 0.407415 0.470127 H\n0.368536 0.092585 0.970127 H\n0.131464 0.592585 0.529873 H\n0.631464 0.907415 0.029873 H\n0.945119 0.379572 0.384737 H\n0.445119 0.120428 0.884737 H\n0.054881 0.620428 0.615263 H\n0.554881 0.879572 0.115263 H\n0.909205 0.277408 0.450483 H\n0.409205 0.222592 0.950483 H\n0.090795 0.722592 0.549517 H\n0.590795 0.777408 0.049517 H\n0.776250 0.474091 0.303718 H\n0.276250 0.025909 0.803718 H\n0.223750 0.525909 0.696282 H\n0.723750 0.974091 0.196282 H\n0.683401 0.488107 0.383948 H\n0.183401 0.011893 0.883948 H\n0.316599 0.511893 0.616052 H\n0.816599 0.988107 0.116052 H\n0.615162 0.428351 0.288390 H\n0.115162 0.071649 0.788390 H\n0.384838 0.571649 0.711610 H\n0.884838 0.928351 0.211610 H\n0.336976 0.472702 0.425483 H\n0.836976 0.027298 0.925483 H\n0.663024 0.527298 0.574517 H\n0.163024 0.972702 0.074517 H\n0.241873 0.371642 0.456468 H\n0.741873 0.128358 0.956468 H\n0.758127 0.628358 0.543532 H\n0.258127 0.871642 0.043532 H\n0.179659 0.449895 0.369766 H\n0.679659 0.050105 0.869766 H\n0.820341 0.550105 0.630234 H\n0.320341 0.949895 0.130234 H\n0.233972 0.166060 0.251824 H\n0.733972 0.333940 0.751824 H\n0.766028 0.833940 0.748176 H\n0.266028 0.666060 0.248176 H\n0.112970 0.257505 0.264672 H\n0.612970 0.242495 0.764672 H\n0.887030 0.742495 0.735328 H\n0.387030 0.757505 0.235328 H\n0.181226 0.176517 0.348414 H\n0.681226 0.323483 0.848414 H\n0.818774 0.823483 0.651586 H\n0.318774 0.676517 0.151586 H\n0.400859 0.468985 0.246644 H\n0.900859 0.031015 0.746644 H\n0.599141 0.531015 0.753356 H\n0.099141 0.968985 0.253356 H\n0.247731 0.422319 0.200316 H\n0.747731 0.077681 0.700316 H\n0.752269 0.577681 0.799684 H\n0.252269 0.922319 0.299684 H\n0.388312 0.352896 0.187728 H\n0.888312 0.147104 0.687728 H\n0.611688 0.647104 0.812272 H\n0.111688 0.852896 0.312272 H\n0.561464 0.187702 0.147799 C\n0.061464 0.312298 0.647799 C\n0.438536 0.812298 0.852201 C\n0.938536 0.687702 0.352201 C\n0.762247 0.269562 0.186579 C\n0.262247 0.230438 0.686579 C\n0.237753 0.730438 0.813421 C\n0.737753 0.769562 0.313421 C\n0.784465 0.072398 0.487534 C\n0.284465 0.427602 0.987534 C\n0.215535 0.927602 0.512466 C\n0.715535 0.572398 0.012466 C\n0.888409 0.090744 0.371497 C\n0.388409 0.409256 0.871497 C\n0.111591 0.909256 0.628503 C\n0.611591 0.590744 0.128503 C\n0.435267 0.151849 0.472654 C\n0.935267 0.348151 0.972654 C\n0.564733 0.848151 0.527346 C\n0.064733 0.651849 0.027346 C\n0.564075 0.303379 0.512238 C\n0.064075 0.196621 0.012238 C\n0.435925 0.696621 0.487762 C\n0.935925 0.803379 0.987762 C\n0.874057 0.349972 0.420902 C\n0.374057 0.150028 0.920902 C\n0.125943 0.650028 0.579098 C\n0.625943 0.849972 0.079098 C\n0.703496 0.436139 0.334108 C\n0.203496 0.063861 0.834108 C\n0.296504 0.563861 0.665892 C\n0.796504 0.936139 0.165892 C\n0.267156 0.412169 0.402686 C\n0.767156 0.087831 0.902686 C\n0.732844 0.587831 0.597314 C\n0.232844 0.912169 0.097314 C\n0.202524 0.220737 0.295357 C\n0.702524 0.279263 0.795357 C\n0.797476 0.779263 0.704643 C\n0.297476 0.720737 0.204643 C\n0.343997 0.398641 0.231495 C\n0.843997 0.101359 0.731495 C\n0.656003 0.601359 0.768505 C\n0.156003 0.898641 0.268505 C\n0.479875 0.272997 0.365932 N\n0.979875 0.227003 0.865932 N\n0.520125 0.727003 0.634068 N\n0.020125 0.772997 0.134068 N\n0.523704 0.227202 0.446006 N\n0.023704 0.272798 0.946006 N\n0.476296 0.772798 0.553994 N\n0.976296 0.727202 0.053994 N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
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"energy_uncorrected": -1139.16034489,
"band_gap": 3.0961000000000003,
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"total_magnetization": 5e-07,
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"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
}
]
}