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{
"id": "mp-1200340",
"created_at": "2022-09-04T14:42:26.962385Z",
"structure_string": "Mo4 H80 C28 N4 Cl4 O24\n1.0\n8.493418 0.000000 0.000000\n0.000000 12.190014 0.000000\n0.000000 0.000000 14.929551\nMo H C N Cl O\n4 80 28 4 4 24\ndirect\n0.751034 0.060076 0.023427 Mo\n0.748966 0.939924 0.523427 Mo\n0.251034 0.439924 0.976573 Mo\n0.248966 0.560076 0.476573 Mo\n0.659502 0.299622 0.986880 H\n0.840498 0.700378 0.486880 H\n0.159502 0.200378 0.013120 H\n0.340498 0.799622 0.513120 H\n0.848347 0.297551 0.985889 H\n0.651653 0.702449 0.485889 H\n0.348347 0.202449 0.014111 H\n0.151653 0.797551 0.514111 H\n0.617949 0.519844 0.807314 H\n0.882051 0.480156 0.307314 H\n0.117949 0.980156 0.192686 H\n0.382051 0.019844 0.692686 H\n0.817826 0.477280 0.803859 H\n0.682174 0.522720 0.303859 H\n0.317826 0.022720 0.196141 H\n0.182174 0.977280 0.696141 H\n0.689750 0.457399 0.655849 H\n0.810250 0.542601 0.155849 H\n0.189750 0.042601 0.344151 H\n0.310250 0.957399 0.844151 H\n0.843070 0.554632 0.646268 H\n0.656930 0.445368 0.146268 H\n0.343070 0.945368 0.353732 H\n0.156930 0.054632 0.853732 H\n0.642051 0.597738 0.650653 H\n0.857949 0.402262 0.150653 H\n0.142051 0.902262 0.349347 H\n0.357949 0.097738 0.849347 H\n0.021424 0.594342 0.810151 H\n0.478576 0.405658 0.310151 H\n0.521424 0.905658 0.189849 H\n0.978576 0.094342 0.689849 H\n0.953705 0.678356 0.720554 H\n0.546295 0.321644 0.220554 H\n0.453705 0.821644 0.279446 H\n0.046295 0.178356 0.779446 H\n0.150292 0.773789 0.809866 H\n0.349708 0.226211 0.309866 H\n0.650292 0.726211 0.190134 H\n0.849708 0.273789 0.690134 H\n0.039180 0.761804 0.909222 H\n0.460820 0.238196 0.409222 H\n0.539180 0.738196 0.090778 H\n0.960820 0.261804 0.590778 H\n0.969659 0.845825 0.819038 H\n0.530341 0.154175 0.319038 H\n0.469659 0.654175 0.180962 H\n0.030341 0.345825 0.680962 H\n0.729578 0.814464 0.825470 H\n0.770422 0.185536 0.325470 H\n0.229578 0.685536 0.174530 H\n0.270422 0.314464 0.674530 H\n0.702538 0.751344 0.719710 H\n0.797462 0.248656 0.219710 H\n0.202538 0.748656 0.280290 H\n0.297462 0.251344 0.780290 H\n0.451084 0.802075 0.786732 H\n0.048916 0.197925 0.286732 H\n0.951084 0.697925 0.213268 H\n0.548916 0.302075 0.713268 H\n0.485122 0.722895 0.884457 H\n0.014878 0.277105 0.384457 H\n0.985122 0.777105 0.115543 H\n0.514878 0.222895 0.615543 H\n0.455404 0.657604 0.778731 H\n0.044596 0.342396 0.278731 H\n0.955404 0.842396 0.221269 H\n0.544596 0.157604 0.721269 H\n0.863086 0.568975 0.940787 H\n0.636914 0.431025 0.440787 H\n0.363086 0.931025 0.059213 H\n0.136914 0.068975 0.559213 H\n0.658907 0.604327 0.938721 H\n0.841093 0.395673 0.438721 H\n0.158907 0.895673 0.061279 H\n0.341093 0.104327 0.561279 H\n0.803015 0.710170 0.953445 H\n0.696985 0.289830 0.453445 H\n0.303015 0.789830 0.046555 H\n0.196985 0.210170 0.546555 H\n0.733929 0.538622 0.778757 C\n0.766071 0.461378 0.278757 C\n0.233929 0.961378 0.221243 C\n0.266071 0.038622 0.721243 C\n0.728131 0.539234 0.677233 C\n0.771869 0.460766 0.177233 C\n0.228131 0.960766 0.322767 C\n0.271869 0.039234 0.822767 C\n0.955455 0.669081 0.793470 C\n0.544545 0.330919 0.293470 C\n0.455455 0.830919 0.206530 C\n0.044545 0.169081 0.706530 C\n0.029967 0.769148 0.836267 C\n0.470033 0.230852 0.336267 C\n0.529967 0.730852 0.163733 C\n0.970033 0.269148 0.663733 C\n0.682846 0.741480 0.791829 C\n0.817154 0.258520 0.291829 C\n0.182846 0.758520 0.208171 C\n0.317154 0.241480 0.708171 C\n0.509283 0.728172 0.812431 C\n0.990717 0.271828 0.312431 C\n0.009283 0.771828 0.187569 C\n0.490717 0.228172 0.687569 C\n0.777441 0.631738 0.920943 C\n0.722559 0.368262 0.420943 C\n0.277441 0.868262 0.079057 C\n0.222559 0.131738 0.579057 C\n0.786048 0.646336 0.821388 N\n0.713952 0.353664 0.321388 N\n0.286048 0.853664 0.178612 N\n0.213952 0.146336 0.678612 N\n0.745461 0.054476 0.861399 Cl\n0.754539 0.945524 0.361399 Cl\n0.245461 0.445524 0.138601 Cl\n0.254539 0.554476 0.638601 Cl\n0.521159 0.097076 0.023197 O\n0.978841 0.902924 0.523197 O\n0.021159 0.402924 0.976803 O\n0.478841 0.597076 0.476803 O\n0.591001 0.101479 0.113376 O\n0.908999 0.898521 0.613376 O\n0.091001 0.398521 0.886624 O\n0.408999 0.601479 0.386624 O\n0.918166 0.099069 0.109309 O\n0.581834 0.900931 0.609309 O\n0.418166 0.400931 0.890691 O\n0.081834 0.599069 0.390691 O\n0.981233 0.093841 0.017627 O\n0.518767 0.906159 0.517627 O\n0.481233 0.406159 0.982373 O\n0.018767 0.593841 0.482373 O\n0.748772 0.919409 0.033411 O\n0.751228 0.080591 0.533411 O\n0.248772 0.580591 0.966589 O\n0.251228 0.419409 0.466589 O\n0.753347 0.255220 0.000139 O\n0.746653 0.744780 0.500139 O\n0.253347 0.244780 0.999861 O\n0.246653 0.755220 0.499861 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.485206425651182,
"density_atomic": 0.09315990623976186,
"volume": 1545.729335851767,
"volume_molar": 6.4643053037226785,
"formula_full": "Mo4 H80 C28 N4 Cl4 O24",
"formula_reduced": "MoH20C7NClO6",
"formula_anonymous": "ABCD6E7F20",
"energy": -805.5073640100001,
"energy_per_atom": -5.593801138958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -772.31136401,
"band_gap": 2.6576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3149609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.554000Z",
"spacegroup": 19
},
{
"id": "mp-1173142",
"created_at": "2022-09-04T14:42:41.794435Z",
"structure_string": "Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.822391558851635,
"density_atomic": 0.07984634282467283,
"volume": 325.62543355418273,
"volume_molar": 7.5421622919204445,
"formula_full": "Sr2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "SrYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -194.98708259,
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"updated_at": "2021-11-28T01:35:57.267000Z",
"spacegroup": 1
},
{
"id": "mp-1201060",
"created_at": "2022-09-04T14:42:42.116030Z",
"structure_string": "Na4 Sr4 P4 H72 S4 O48\n1.0\n10.994829 0.000000 0.000000\n0.000000 10.994829 0.000000\n0.000000 0.000000 10.994829\nNa Sr P H S O\n4 4 4 72 4 48\ndirect\n0.434470 0.934470 0.565530 Na\n0.934470 0.565530 0.434470 Na\n0.565530 0.434470 0.934470 Na\n0.065530 0.065530 0.065530 Na\n0.188566 0.811434 0.311434 Sr\n0.688566 0.688566 0.688566 Sr\n0.311434 0.188566 0.811434 Sr\n0.811434 0.311434 0.188566 Sr\n0.691918 0.808082 0.191918 P\n0.808082 0.191918 0.691918 P\n0.308082 0.308082 0.308082 P\n0.191918 0.691918 0.808082 P\n0.268159 0.826154 0.022002 H\n0.977998 0.768159 0.673846 H\n0.326154 0.477998 0.731841 H\n0.768159 0.673846 0.977998 H\n0.477998 0.731841 0.326154 H\n0.826154 0.022002 0.268159 H\n0.731841 0.326154 0.477998 H\n0.022002 0.268159 0.826154 H\n0.673846 0.977998 0.768159 H\n0.231841 0.173846 0.522002 H\n0.522002 0.231841 0.173846 H\n0.173846 0.522002 0.231841 H\n0.389581 0.846232 0.099764 H\n0.900236 0.889581 0.653768 H\n0.346232 0.400236 0.610419 H\n0.889581 0.653768 0.900236 H\n0.400236 0.610419 0.346232 H\n0.846232 0.099764 0.389581 H\n0.610419 0.346232 0.400236 H\n0.099764 0.389581 0.846232 H\n0.653768 0.900236 0.889581 H\n0.110419 0.153768 0.599764 H\n0.599764 0.110419 0.153768 H\n0.153768 0.599764 0.110419 H\n0.400429 0.682853 0.670358 H\n0.329642 0.900429 0.817147 H\n0.182853 0.829642 0.599571 H\n0.900429 0.817147 0.329642 H\n0.829642 0.599571 0.182853 H\n0.682853 0.670358 0.400429 H\n0.599571 0.182853 0.829642 H\n0.670358 0.400429 0.682853 H\n0.817147 0.329642 0.900429 H\n0.099571 0.317147 0.170358 H\n0.170358 0.099571 0.317147 H\n0.317147 0.170358 0.099571 H\n0.435219 0.693753 0.528613 H\n0.471387 0.935219 0.806247 H\n0.193753 0.971387 0.564781 H\n0.935219 0.806247 0.471387 H\n0.971387 0.564781 0.193753 H\n0.693753 0.528613 0.435219 H\n0.564781 0.193753 0.971387 H\n0.528613 0.435219 0.693753 H\n0.806247 0.471387 0.935219 H\n0.064781 0.306247 0.028613 H\n0.028613 0.064781 0.306247 H\n0.306247 0.028613 0.064781 H\n0.043623 0.791966 0.041041 H\n0.958959 0.543623 0.708034 H\n0.291966 0.458959 0.956377 H\n0.543623 0.708034 0.958959 H\n0.458959 0.956377 0.291966 H\n0.791966 0.041041 0.043623 H\n0.956377 0.291966 0.458959 H\n0.041041 0.043623 0.791966 H\n0.708034 0.958959 0.543623 H\n0.456377 0.208034 0.541041 H\n0.541041 0.456377 0.208034 H\n0.208034 0.541041 0.456377 H\n0.945635 0.848330 0.131807 H\n0.868193 0.445635 0.651670 H\n0.348330 0.368193 0.054365 H\n0.445635 0.651670 0.868193 H\n0.368193 0.054365 0.348330 H\n0.848330 0.131807 0.945635 H\n0.054365 0.348330 0.368193 H\n0.131807 0.945635 0.848330 H\n0.651670 0.868193 0.445635 H\n0.554365 0.151670 0.631807 H\n0.631807 0.554365 0.151670 H\n0.151670 0.631807 0.554365 H\n0.583713 0.916287 0.083713 S\n0.916287 0.083713 0.583713 S\n0.416287 0.416287 0.416287 S\n0.083713 0.583713 0.916287 S\n0.300070 0.852715 0.103365 O\n0.896635 0.800070 0.647285 O\n0.352715 0.396635 0.699930 O\n0.800070 0.647285 0.896635 O\n0.396635 0.699930 0.352715 O\n0.852715 0.103365 0.300070 O\n0.699930 0.352715 0.396635 O\n0.103365 0.300070 0.852715 O\n0.647285 0.896635 0.800070 O\n0.199930 0.147285 0.603365 O\n0.603365 0.199930 0.147285 O\n0.147285 0.603365 0.199930 O\n0.462255 0.714917 0.611449 O\n0.388551 0.962255 0.785083 O\n0.214917 0.888551 0.537745 O\n0.962255 0.785083 0.388551 O\n0.888551 0.537745 0.214917 O\n0.714917 0.611449 0.462255 O\n0.537745 0.214917 0.888551 O\n0.611449 0.462255 0.714917 O\n0.785083 0.388551 0.962255 O\n0.037745 0.285083 0.111449 O\n0.111449 0.037745 0.285083 O\n0.285083 0.111449 0.037745 O\n0.033112 0.850287 0.107410 O\n0.892590 0.533112 0.649713 O\n0.350287 0.392590 0.966888 O\n0.533112 0.649713 0.892590 O\n0.392590 0.966888 0.350287 O\n0.850287 0.107410 0.033112 O\n0.966888 0.350287 0.392590 O\n0.107410 0.033112 0.850287 O\n0.649713 0.892590 0.533112 O\n0.466888 0.149713 0.607410 O\n0.607410 0.466888 0.149713 O\n0.149713 0.607410 0.466888 O\n0.215585 0.814017 0.875301 O\n0.124699 0.715585 0.685983 O\n0.314017 0.624699 0.784415 O\n0.715585 0.685983 0.124699 O\n0.624699 0.784415 0.314017 O\n0.814017 0.875301 0.215585 O\n0.784415 0.314017 0.624699 O\n0.875301 0.215585 0.814017 O\n0.685983 0.124699 0.715585 O\n0.284415 0.185983 0.375301 O\n0.375301 0.284415 0.185983 O\n0.185983 0.375301 0.284415 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
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"Sr",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S-Sr",
"density": 1.917921379356454,
"density_atomic": 0.10232304850219962,
"volume": 1329.1238092566841,
"volume_molar": 5.88541960794937,
"formula_full": "Na4 Sr4 P4 H72 S4 O48",
"formula_reduced": "NaSrPH18SO12",
"formula_anonymous": "ABCDE12F18",
"energy": -742.18092624,
"energy_per_atom": -5.457212692941177,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:51.436000Z",
"spacegroup": 198
},
{
"id": "mp-1218640",
"created_at": "2022-09-04T14:42:40.133940Z",
"structure_string": "Sr2 Y1 Cu2 Bi1 Pb1 O8\n1.0\n-1.887797 1.887797 15.572670\n1.887797 -1.887797 15.572670\n1.887797 1.887797 -15.572670\nSr Y Cu Bi Pb O\n2 1 2 1 1 8\ndirect\n0.616521 0.616521 0.000000 Sr\n0.388697 0.388697 0.000000 Sr\n0.501263 0.501263 0.000000 Y\n0.054801 0.054801 0.000000 Cu\n0.948873 0.948873 0.000000 Cu\n0.798722 0.798722 0.000000 Bi\n0.199787 0.199787 0.000000 Pb\n0.127841 0.127841 0.000000 O\n0.866548 0.866548 0.000000 O\n0.046177 0.546177 0.500000 O\n0.451226 0.951226 0.500000 O\n0.951226 0.451226 0.500000 O\n0.546177 0.046177 0.500000 O\n0.697561 0.697561 0.000000 O\n0.304580 0.304580 0.000000 O\n",
"nsites": 15,
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"elements": [
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"Y",
"Cu",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Cu-O-Pb-Sr-Y",
"density": 6.9971156576520706,
"density_atomic": 0.06757057334210226,
"volume": 221.9901246664976,
"volume_molar": 8.912371853810644,
"formula_full": "Sr2 Y1 Cu2 Bi1 Pb1 O8",
"formula_reduced": "Sr2YCu2BiPbO8",
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"energy": -97.67906824,
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"updated_at": "2021-11-28T01:36:05.775000Z",
"spacegroup": 107
},
{
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{
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{
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}