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{
"count": 146323,
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"results": [
{
"id": "mp-1234587",
"created_at": "2022-09-04T14:42:07.711608Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.173919 0.405671 0.433378\n4.206630 -7.364670 0.018948\n4.100082 -2.509629 -6.952308\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.203950 0.253673 0.922002 Mg\n0.056034 0.658490 0.641331 V\n0.458238 0.846892 0.843518 V\n0.957229 0.358794 0.346451 V\n0.519567 0.155555 0.169081 Co\n0.920669 0.013012 0.024079 Sn\n0.554746 0.485220 0.464267 Sn\n0.255893 0.250641 0.543013 P\n0.254700 0.957993 0.256420 P\n0.239221 0.545657 0.967002 P\n0.769162 0.454753 0.029909 P\n0.742314 0.045508 0.740058 P\n0.746459 0.745889 0.468603 P\n0.103119 0.148133 0.239637 O\n0.071626 0.545761 0.125644 O\n0.088578 0.290141 0.509212 O\n0.283653 0.056695 0.709788 O\n0.405198 0.273284 0.366450 O\n0.222830 0.395492 0.632370 O\n0.306569 0.964551 0.050795 O\n0.195838 0.779999 0.400030 O\n0.633580 0.647193 0.985843 O\n0.190811 0.629174 0.774971 O\n0.728781 0.297490 0.025445 O\n0.580051 0.043160 0.732943 O\n0.401294 0.951483 0.301955 O\n0.323146 0.666591 0.959132 O\n0.776824 0.393942 0.235992 O\n0.354588 0.337816 0.980695 O\n0.768823 0.243139 0.591883 O\n0.719233 0.031277 0.941785 O\n0.766856 0.597815 0.396735 O\n0.589078 0.751339 0.631826 O\n0.737055 0.942947 0.301393 O\n0.911026 0.675825 0.528966 O\n0.952725 0.456494 0.899912 O\n0.903393 0.889439 0.690556 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.5315870053309215,
"density_atomic": 0.075423868867519,
"volume": 490.56088683265494,
"volume_molar": 7.984396518531565,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.03567725,
"energy_per_atom": -7.8117750608108105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.80967725,
"band_gap": 0.9777999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.541000Z",
"spacegroup": 1
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
"nsites": 170,
"nelements": 6,
"elements": [
"Zr",
"Si",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
"energy_per_atom": -5.384472372764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.7563033699998,
"band_gap": 2.1937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1199816",
"created_at": "2022-09-04T14:44:14.674451Z",
"structure_string": "Cu8 H96 C8 N48 Cl32 O8\n1.0\n10.394633 0.000000 0.000000\n0.000000 11.640205 0.000000\n0.000000 0.000000 18.795715\nCu H C N Cl O\n8 96 8 48 32 8\ndirect\n0.014755 0.241365 0.485664 Cu\n0.514755 0.258635 0.514336 Cu\n0.985245 0.741365 0.014336 Cu\n0.485245 0.758635 0.985664 Cu\n0.985245 0.758635 0.514336 Cu\n0.485245 0.741365 0.485664 Cu\n0.014755 0.258635 0.985664 Cu\n0.514755 0.241365 0.014336 Cu\n0.254651 0.372932 0.881932 H\n0.754651 0.127068 0.118068 H\n0.745349 0.872932 0.618068 H\n0.245349 0.627068 0.381932 H\n0.745349 0.627068 0.118068 H\n0.245349 0.872932 0.881932 H\n0.254651 0.127068 0.381932 H\n0.754651 0.372932 0.618068 H\n0.250265 0.442018 0.808210 H\n0.750265 0.057982 0.191790 H\n0.749735 0.942018 0.691790 H\n0.249735 0.557982 0.308210 H\n0.749735 0.557982 0.191790 H\n0.249735 0.942018 0.808210 H\n0.250265 0.057982 0.308210 H\n0.750265 0.442018 0.691790 H\n0.933135 0.142208 0.674873 H\n0.433135 0.357792 0.325127 H\n0.066865 0.642208 0.825127 H\n0.566865 0.857792 0.174873 H\n0.066865 0.857792 0.325127 H\n0.566865 0.642208 0.674873 H\n0.933135 0.357792 0.174873 H\n0.433135 0.142208 0.825127 H\n0.965225 0.051618 0.558711 H\n0.465225 0.448382 0.441289 H\n0.034775 0.551618 0.941289 H\n0.534775 0.948382 0.058711 H\n0.034775 0.948382 0.441289 H\n0.534775 0.551618 0.558711 H\n0.965225 0.448382 0.058711 H\n0.465225 0.051618 0.941289 H\n0.842795 0.147047 0.561646 H\n0.342795 0.352953 0.438354 H\n0.157205 0.647047 0.938354 H\n0.657205 0.852953 0.061646 H\n0.157205 0.852953 0.438354 H\n0.657205 0.647047 0.561646 H\n0.842795 0.352953 0.061646 H\n0.342795 0.147047 0.938354 H\n0.153317 0.454690 0.521041 H\n0.653317 0.045310 0.478959 H\n0.846683 0.954690 0.978959 H\n0.346683 0.545310 0.021041 H\n0.846683 0.545310 0.478959 H\n0.346683 0.954690 0.521041 H\n0.153317 0.045310 0.021041 H\n0.653317 0.454690 0.978959 H\n0.095590 0.501132 0.597857 H\n0.595590 0.998868 0.402143 H\n0.904410 0.001132 0.902143 H\n0.404410 0.498868 0.097857 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H\n0.490995 0.716509 0.778026 H\n0.009005 0.283491 0.278026 H\n0.509005 0.216509 0.721974 H\n0.155393 0.170369 0.746122 H\n0.655393 0.329631 0.253878 H\n0.844607 0.670369 0.753878 H\n0.344607 0.829631 0.246122 H\n0.844607 0.829631 0.253878 H\n0.344607 0.670369 0.746122 H\n0.155393 0.329631 0.246122 H\n0.655393 0.170369 0.753878 H\n0.043662 0.276355 0.634287 C\n0.543662 0.223645 0.365713 C\n0.956338 0.776355 0.865713 C\n0.456338 0.723645 0.134287 C\n0.956338 0.723645 0.365713 C\n0.456338 0.776355 0.634287 C\n0.043662 0.223645 0.134287 C\n0.543662 0.276355 0.865713 C\n0.984985 0.172875 0.631788 N\n0.484985 0.327125 0.368212 N\n0.015015 0.672875 0.868212 N\n0.515015 0.827125 0.131788 N\n0.015015 0.827125 0.368212 N\n0.515015 0.672875 0.631788 N\n0.984985 0.327125 0.131788 N\n0.484985 0.172875 0.868212 N\n0.941208 0.137144 0.564147 N\n0.441208 0.362856 0.435853 N\n0.058792 0.637144 0.935853 N\n0.558792 0.862856 0.064147 N\n0.058792 0.862856 0.435853 N\n0.558792 0.637144 0.564147 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