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{
"id": "mp-542634",
"created_at": "2022-09-04T14:43:14.099721Z",
"structure_string": "Ta4 Te6\n1.0\n1.755479 7.678474 0.000000\n-1.755479 7.678474 0.000000\n0.000000 7.169837 10.335561\nTa Te\n4 6\ndirect\n0.583769 0.583769 0.855229 Ta\n0.416231 0.416231 0.144771 Ta\n0.772508 0.772508 0.388943 Ta\n0.227492 0.227492 0.611057 Ta\n0.572488 0.572488 0.640271 Te\n0.427512 0.427512 0.359729 Te\n0.806007 0.806007 0.711671 Te\n0.193993 0.193993 0.288329 Te\n0.901045 0.901045 0.972282 Te\n0.098955 0.098955 0.027718 Te\n",
"nsites": 10,
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"elements": [
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{
"id": "mp-1025206",
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"structure_string": "Eu2 Al1 N1 O3\n1.0\n-1.868083 1.868083 6.223222\n1.868083 -1.868083 6.223222\n1.868083 1.868083 -6.223222\nEu Al N O\n2 1 1 3\ndirect\n0.520415 0.520415 0.000000 Eu\n0.807407 0.807407 0.000000 Eu\n0.165500 0.165500 0.000000 Al\n0.997016 0.997016 0.000000 N\n0.666840 0.166840 0.500000 O\n0.166840 0.666840 0.500000 O\n0.328681 0.328681 0.000000 O\n",
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"formula_full": "Eu2 Al1 N1 O3",
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"formula_anonymous": "ABC2D3",
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"updated_at": "2021-11-28T01:36:15.782000Z",
"spacegroup": 107
},
{
"id": "mp-1103373",
"created_at": "2022-09-04T14:43:14.131519Z",
"structure_string": "K4 Sn8\n1.0\n3.345341 -5.794300 0.000000\n3.345341 5.794300 0.000000\n0.000000 0.000000 9.890462\nK Sn\n4 8\ndirect\n0.333333 0.666667 0.433472 K\n0.666667 0.333333 0.566528 K\n0.666667 0.333333 0.933472 K\n0.333333 0.666667 0.066528 K\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.829914 0.170086 0.250000 Sn\n0.829914 0.659828 0.250000 Sn\n0.340172 0.170086 0.250000 Sn\n0.170086 0.829914 0.750000 Sn\n0.170086 0.340172 0.750000 Sn\n0.659828 0.829914 0.750000 Sn\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "K-Sn",
"density": 4.790104879342196,
"density_atomic": 0.031296321995900794,
"volume": 383.4316377998592,
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"formula_full": "K4 Sn8",
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"updated_at": "2021-11-28T01:36:06.589000Z",
"spacegroup": 194
},
{
"id": "mp-1376543",
"created_at": "2022-09-04T14:43:14.141747Z",
"structure_string": "Mg4 Ta2 Ag2 O12\n1.0\n7.406075 0.000000 0.000000\n0.000000 5.638930 0.000000\n0.000000 1.299161 5.590385\nMg Ta Ag O\n4 2 2 12\ndirect\n0.750000 0.960926 0.069918 Mg\n0.750000 0.469620 0.543160 Mg\n0.250000 0.530380 0.456840 Mg\n0.250000 0.039074 0.930082 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.438976 0.151226 0.155705 O\n0.573250 0.721082 0.373356 O\n0.561024 0.848774 0.844295 O\n0.073250 0.278918 0.626644 O\n0.250000 0.852966 0.561146 O\n0.426750 0.278918 0.626644 O\n0.926750 0.721082 0.373356 O\n0.061024 0.151226 0.155705 O\n0.750000 0.362393 0.908684 O\n0.938976 0.848774 0.844295 O\n0.250000 0.637607 0.091316 O\n0.750000 0.147034 0.438854 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-Mg-O-Ta",
"density": 6.165438907307048,
"density_atomic": 0.08566500971480454,
"volume": 233.46755071392494,
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"formula_full": "Mg4 Ta2 Ag2 O12",
"formula_reduced": "Mg2TaAgO6",
"formula_anonymous": "ABC2D6",
"energy": -143.54076105,
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"updated_at": "2021-11-28T01:36:01.829000Z",
"spacegroup": 11
},
{
"id": "mp-1239197",
"created_at": "2022-09-04T14:43:14.189732Z",
"structure_string": "Ta1 Cr3 Ag2 S8\n1.0\n6.967356 0.000000 0.000000\n0.000000 6.016823 0.000000\n0.000000 0.119747 6.506481\nTa Cr Ag S\n1 3 2 8\ndirect\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.500000 Cr\n0.250012 0.000000 0.500000 Cr\n0.749988 0.000000 0.500000 Cr\n0.255114 0.000000 0.000000 Ag\n0.744886 0.000000 0.000000 Ag\n0.254609 0.328704 0.712403 S\n0.745391 0.328704 0.712403 S\n0.500000 0.828956 0.701927 S\n0.000000 0.832346 0.715992 S\n0.500000 0.171044 0.298073 S\n0.000000 0.167654 0.284008 S\n0.745391 0.671296 0.287597 S\n0.254609 0.671296 0.287597 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 4.926285595928665,
"density_atomic": 0.05132708880011376,
"volume": 272.7604531502081,
"volume_molar": 11.732870304513845,
"formula_full": "Ta1 Cr3 Ag2 S8",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -92.2578152,
"energy_per_atom": -6.589843942857143,
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"updated_at": "2021-11-28T01:36:06.970000Z",
"spacegroup": 10
},
{
"id": "mp-777227",
"created_at": "2022-09-04T14:43:14.065031Z",
"structure_string": "Na32 V8 O28\n1.0\n11.260643 0.000000 0.000000\n0.000000 8.830794 0.000000\n0.000000 3.053348 9.789874\nNa V O\n32 8 28\ndirect\n0.524935 0.877474 0.927326 Na\n0.538467 0.917480 0.642365 Na\n0.259244 0.893946 0.533101 Na\n0.975065 0.877474 0.427326 Na\n0.052120 0.745861 0.713764 Na\n0.961533 0.917480 0.142365 Na\n0.749454 0.713487 0.570782 Na\n0.240756 0.893946 0.033101 Na\n0.530585 0.570181 0.853852 Na\n0.497423 0.658320 0.520727 Na\n0.447880 0.745861 0.213764 Na\n0.770139 0.499511 0.872859 Na\n0.750546 0.713487 0.070782 Na\n0.270139 0.500489 0.627141 Na\n0.969415 0.570181 0.353852 Na\n0.997423 0.341680 0.979273 Na\n0.002577 0.658320 0.020727 Na\n0.030585 0.429819 0.646148 Na\n0.729861 0.499511 0.372859 Na\n0.249454 0.286513 0.929218 Na\n0.229861 0.500489 0.127141 Na\n0.552120 0.254139 0.786236 Na\n0.502577 0.341680 0.479273 Na\n0.469415 0.429819 0.146148 Na\n0.759244 0.106054 0.966899 Na\n0.250546 0.286513 0.429218 Na\n0.038467 0.082520 0.857635 Na\n0.947880 0.254139 0.286236 Na\n0.024935 0.122526 0.572674 Na\n0.740756 0.106054 0.466899 Na\n0.461533 0.082520 0.357635 Na\n0.475065 0.122526 0.072674 Na\n0.797723 0.908312 0.775227 V\n0.702277 0.908312 0.275227 V\n0.285648 0.691938 0.847153 V\n0.214352 0.691938 0.347153 V\n0.785648 0.308062 0.652847 V\n0.714352 0.308062 0.152847 V\n0.297723 0.091688 0.724773 V\n0.202277 0.091688 0.224773 V\n0.889875 0.890267 0.937064 O\n0.197616 0.896552 0.780151 O\n0.889820 0.900455 0.619864 O\n0.610125 0.890267 0.437064 O\n0.674086 0.749969 0.815648 O\n0.302384 0.896552 0.280151 O\n0.610180 0.900455 0.119864 O\n0.384174 0.681787 0.697589 O\n0.825914 0.749969 0.315648 O\n0.150459 0.543959 0.895091 O\n0.115080 0.668967 0.506673 O\n0.115826 0.681787 0.197589 O\n0.349541 0.543959 0.395091 O\n0.615080 0.331033 0.993327 O\n0.384920 0.668967 0.006673 O\n0.650459 0.456041 0.604909 O\n0.884174 0.318213 0.802411 O\n0.884920 0.331033 0.493327 O\n0.849541 0.456041 0.104909 O\n0.174086 0.250031 0.684352 O\n0.615826 0.318213 0.302411 O\n0.389820 0.099545 0.880136 O\n0.697616 0.103448 0.719849 O\n0.325914 0.250031 0.184352 O\n0.389875 0.109733 0.562936 O\n0.110180 0.099545 0.380136 O\n0.802384 0.103448 0.219849 O\n0.110125 0.109733 0.062936 O\n",
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"elements": [
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],
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"density": 2.714129066785452,
"density_atomic": 0.06985039500961157,
"volume": 973.5091689981573,
"volume_molar": 8.621484186555193,
"formula_full": "Na32 V8 O28",
"formula_reduced": "Na8V2O7",
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"energy": -379.42538892,
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"updated_at": "2021-11-28T01:36:10.776000Z",
"spacegroup": 14
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{
"id": "mp-1245688",
"created_at": "2022-09-04T14:43:14.070854Z",
"structure_string": "Si14 Pd2 N20\n1.0\n6.759553 0.000000 0.089008\n0.000000 6.927412 0.000000\n-2.484657 0.000000 9.421166\nSi Pd N\n14 2 20\ndirect\n0.542186 0.981733 0.823934 Si\n0.542186 0.018267 0.323934 Si\n0.355413 0.020013 0.021831 Si\n0.355413 0.979987 0.521831 Si\n0.114447 0.403405 0.074046 Si\n0.114447 0.596595 0.574046 Si\n0.654510 0.363537 0.987221 Si\n0.654510 0.636463 0.487221 Si\n0.845923 0.618815 0.810095 Si\n0.845923 0.381185 0.310095 Si\n0.297421 0.621009 0.881456 Si\n0.297421 0.378991 0.381456 Si\n0.483679 0.367829 0.685630 Si\n0.483679 0.632171 0.185630 Si\n0.979229 0.903862 0.689012 Pd\n0.979229 0.096138 0.189012 Pd\n0.748013 0.844976 0.813485 N\n0.748013 0.155024 0.313485 N\n0.550753 0.140024 0.966493 N\n0.550753 0.859976 0.466493 N\n0.327984 0.867801 0.870967 N\n0.327984 0.132199 0.370967 N\n0.161536 0.163958 0.045588 N\n0.161536 0.836042 0.545588 N\n0.285950 0.502616 0.723481 N\n0.285950 0.497384 0.223481 N\n0.450828 0.120364 0.671631 N\n0.450828 0.879636 0.171631 N\n0.878083 0.381364 0.126739 N\n0.878083 0.618636 0.626739 N\n0.075277 0.568525 0.934414 N\n0.075277 0.431475 0.434414 N\n0.697065 0.419390 0.821947 N\n0.697065 0.580610 0.321947 N\n0.494002 0.539916 0.021329 N\n0.494002 0.460084 0.521329 N\n",
"nsites": 36,
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],
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"density": 3.324048859147209,
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"volume": 442.6895113585997,
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"formula_full": "Si14 Pd2 N20",
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"energy": -288.13527302,
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{
"id": "mp-1227212",
"created_at": "2022-09-04T14:43:14.088156Z",
"structure_string": "Ce2 Mn22 C3\n1.0\n0.010526 0.000000 6.525701\n-5.051636 4.943877 3.254333\n-5.062162 -4.943877 -3.271368\nCe Mn C\n2 22 3\ndirect\n0.382076 0.748696 0.248696 Ce\n0.617924 0.251304 0.751304 Ce\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.120071 0.248164 0.748164 Mn\n0.879929 0.751836 0.251836 Mn\n0.175137 0.177037 0.416512 Mn\n0.435663 0.916512 0.677037 Mn\n0.852375 0.824189 0.919287 Mn\n0.257276 0.419287 0.324189 Mn\n0.188253 0.574369 0.832081 Mn\n0.430541 0.332081 0.074369 Mn\n0.849189 0.089328 0.172545 Mn\n0.265972 0.672545 0.589328 Mn\n0.824863 0.822963 0.583488 Mn\n0.564337 0.083488 0.322963 Mn\n0.147625 0.175811 0.080713 Mn\n0.742724 0.580713 0.675811 Mn\n0.811747 0.425631 0.167919 Mn\n0.569459 0.667919 0.925631 Mn\n0.150811 0.910672 0.827455 Mn\n0.734028 0.327455 0.410672 Mn\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 27,
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"formula_full": "Ce2 Mn22 C3",
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{
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"structure_string": "Tl1 Sn1 Pb2\n1.0\n-5.594027 6.049204 8.592358\n5.594027 -6.049204 8.592358\n5.594027 6.049204 -8.592358\nTl Sn Pb\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.774118 0.000000 0.774119 Pb\n0.225881 0.000000 0.225882 Pb\n",
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{
"id": "mp-1102922",
"created_at": "2022-09-04T14:43:14.140795Z",
"structure_string": "Eu4 Zn2 Ge6\n1.0\n4.234084 4.511032 0.000000\n-4.234084 4.511032 0.000000\n0.000000 4.502128 7.347476\nEu Zn Ge\n4 2 6\ndirect\n0.756866 0.756866 0.000795 Eu\n0.243134 0.243134 0.999205 Eu\n0.751226 0.248774 0.500000 Eu\n0.248774 0.751226 0.500000 Eu\n0.309332 0.309332 0.331839 Zn\n0.690668 0.690668 0.668161 Zn\n0.199642 0.199642 0.662900 Ge\n0.800359 0.800359 0.337100 Ge\n0.798993 0.305203 0.831715 Ge\n0.694797 0.201007 0.168285 Ge\n0.201007 0.694797 0.168285 Ge\n0.305203 0.798993 0.831715 Ge\n",
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"volume": 280.6748824495963,
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"formula_full": "Eu4 Zn2 Ge6",
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"spacegroup": 12
},
{
"id": "mp-6726",
"created_at": "2022-09-04T14:43:14.146555Z",
"structure_string": "Cs4 Li4 S4 O16\n1.0\n9.160102 0.000000 0.000000\n0.000000 5.498662 0.000000\n0.000000 5.456027 9.491181\nCs Li S O\n4 4 4 16\ndirect\n0.500472 0.957971 0.784510 Cs\n0.000472 0.042029 0.715490 Cs\n0.499528 0.042029 0.215490 Cs\n0.999528 0.957971 0.284510 Cs\n0.825303 0.339648 0.914134 Li\n0.325303 0.660352 0.585866 Li\n0.174697 0.660352 0.085866 Li\n0.674697 0.339648 0.414134 Li\n0.699896 0.670960 0.582812 S\n0.199896 0.329040 0.917188 S\n0.300104 0.329040 0.417188 S\n0.800104 0.670960 0.082812 S\n0.754555 0.464983 0.541968 O\n0.254555 0.535017 0.958032 O\n0.245445 0.535017 0.458032 O\n0.745445 0.464983 0.041968 O\n0.961796 0.654800 0.094427 O\n0.461796 0.345200 0.405573 O\n0.038204 0.345200 0.905573 O\n0.538204 0.654800 0.594427 O\n0.754247 0.959696 0.973116 O\n0.254247 0.040304 0.526884 O\n0.245753 0.040304 0.026884 O\n0.745753 0.959696 0.473116 O\n0.735849 0.606052 0.220869 O\n0.235849 0.393948 0.279131 O\n0.264151 0.393948 0.779131 O\n0.764151 0.606052 0.720869 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Li",
"S",
"O"
],
"chemical_system": "Cs-Li-O-S",
"density": 3.277752098284065,
"density_atomic": 0.05857070363373954,
"volume": 478.0546973635921,
"volume_molar": 10.281830994652687,
"formula_full": "Cs4 Li4 S4 O16",
"formula_reduced": "CsLiSO4",
"formula_anonymous": "ABCD4",
"energy": -171.42190435999998,
"energy_per_atom": -6.122210869999999,
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"updated_at": "2021-11-28T01:36:08.127000Z",
"spacegroup": 14
},
{
"id": "mp-542135",
"created_at": "2022-09-04T14:43:14.164982Z",
"structure_string": "Mo8 N4 Cl28\n1.0\n9.490195 0.000000 0.000000\n-2.156833 9.940219 0.000000\n-4.189523 -3.827967 12.497156\nMo N Cl\n8 4 28\ndirect\n0.062010 0.938007 0.731392 Mo\n0.937990 0.061993 0.268608 Mo\n0.847297 0.571862 0.679150 Mo\n0.152703 0.428138 0.320850 Mo\n0.615176 0.400284 0.817276 Mo\n0.384824 0.599716 0.182724 Mo\n0.469402 0.108657 0.769000 Mo\n0.530598 0.891343 0.231000 Mo\n0.253350 0.013451 0.753070 N\n0.746650 0.986549 0.246930 N\n0.744012 0.495549 0.746959 N\n0.255988 0.504451 0.253041 N\n0.948261 0.049611 0.617224 Cl\n0.051739 0.950389 0.382776 Cl\n0.049741 0.070139 0.883895 Cl\n0.950259 0.929861 0.116105 Cl\n0.026690 0.735039 0.591130 Cl\n0.973310 0.264961 0.408870 Cl\n0.077973 0.755980 0.833250 Cl\n0.922027 0.244020 0.166750 Cl\n0.755154 0.773589 0.690174 Cl\n0.244846 0.226411 0.309826 Cl\n0.020503 0.444331 0.690438 Cl\n0.979497 0.555669 0.309562 Cl\n0.685178 0.457519 0.508342 Cl\n0.314822 0.542481 0.491658 Cl\n0.500277 0.577286 0.813465 Cl\n0.499723 0.422714 0.186535 Cl\n0.801544 0.491485 0.983869 Cl\n0.198456 0.508515 0.016131 Cl\n0.728830 0.214696 0.768232 Cl\n0.271170 0.785304 0.231768 Cl\n0.394338 0.256119 0.647748 Cl\n0.605662 0.743881 0.352252 Cl\n0.435317 0.293151 0.896978 Cl\n0.564683 0.706849 0.103022 Cl\n0.428042 0.934906 0.617922 Cl\n0.571958 0.065094 0.382078 Cl\n0.581781 0.013319 0.896818 Cl\n0.418219 0.986681 0.103182 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-Mo-N",
"density": 2.558219786691474,
"density_atomic": 0.03392951965311281,
"volume": 1178.9144205090524,
"volume_molar": 17.74897146074836,
"formula_full": "Mo8 N4 Cl28",
"formula_reduced": "Mo2NCl7",
"formula_anonymous": "AB2C7",
"energy": -221.29020115,
"energy_per_atom": -5.53225502875,
"energy_above_hull": null,
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"band_gap": 0.0792999999999999,
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"total_magnetization": 4.0015553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.255000Z",
"spacegroup": 2
}
]
}