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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12100",
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"results": [
{
"id": "mp-1234197",
"created_at": "2022-09-04T14:42:03.693510Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.436524 0.206594 -0.394246\n0.230548 6.457981 -0.824996\n-0.762835 -0.519283 11.995739\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.482108 0.748308 0.689821 Mg\n0.005782 0.003691 0.013468 Zn\n0.650538 0.835760 0.446661 Zn\n0.566100 0.344961 0.468058 Zn\n0.108077 0.017413 0.505200 Cu\n0.064721 0.526183 0.504012 Cu\n0.762090 0.346888 0.057734 H\n0.167474 0.615163 0.957249 H\n0.598391 0.236587 0.942254 H\n0.350339 0.719718 0.069338 H\n0.723470 0.618870 0.864981 H\n0.192405 0.331786 0.138945 H\n0.484204 0.749488 0.910830 H\n0.423788 0.191998 0.091352 H\n0.942643 0.230481 0.357272 H\n0.992635 0.826790 0.632253 H\n0.370699 0.060115 0.323021 H\n0.723434 0.055932 0.647378 H\n0.412686 0.578031 0.316849 H\n0.743624 0.398513 0.666654 H\n0.127118 0.253471 0.819008 S\n0.793405 0.716662 0.194977 S\n0.016494 0.244810 0.698538 O\n0.881240 0.783646 0.319148 O\n0.398255 0.273023 0.830443 O\n0.523480 0.678662 0.181775 O\n0.005521 0.435403 0.890757 O\n0.934332 0.520695 0.151769 O\n0.076384 0.052981 0.857127 O\n0.831696 0.887618 0.132614 O\n0.422656 0.076579 0.404926 O\n0.678228 0.912972 0.616819 O\n0.444720 0.591220 0.399811 O\n0.597802 0.466922 0.626653 O\n0.936286 0.264031 0.439116 O\n0.148933 0.785275 0.596895 O\n0.256867 0.746315 0.993737 O\n0.690012 0.212804 0.018288 O\n0.610109 0.743878 0.856458 O\n0.266013 0.187189 0.124060 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
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"density": 2.8461080355043125,
"density_atomic": 0.09604011223744377,
"volume": 416.49264112797385,
"volume_molar": 6.27044327594206,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.34135921,
"energy_per_atom": -5.43353398025,
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"band_gap": 1.3723,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.760000Z",
"spacegroup": 1
},
{
"id": "mp-1234553",
"created_at": "2022-09-04T14:45:14.503601Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.537653 0.228213 0.356158\n0.198347 6.766381 -0.530462\n0.693032 -0.079452 10.707014\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.874973 0.752127 0.682357 Mg\n0.024367 0.027084 0.012853 Zn\n0.457496 0.733936 0.526743 Zn\n0.404821 0.232120 0.460899 Zn\n0.981559 0.018877 0.488471 Cu\n0.981558 0.390069 0.414089 Cu\n0.760165 0.358594 0.057089 H\n0.249647 0.665772 0.940991 H\n0.662742 0.253389 0.934234 H\n0.351538 0.752650 0.068669 H\n0.849199 0.655846 0.903687 H\n0.141306 0.345778 0.135238 H\n0.597033 0.790200 0.913062 H\n0.395251 0.215396 0.092334 H\n0.776925 0.120787 0.301258 H\n0.235984 0.904812 0.726435 H\n0.342904 0.902914 0.332899 H\n0.651197 0.087607 0.667668 H\n0.351774 0.531448 0.336371 H\n0.644044 0.458005 0.641938 H\n0.272710 0.299058 0.790354 S\n0.751267 0.713539 0.205118 S\n0.246076 0.298220 0.654011 O\n0.790245 0.700974 0.337654 O\n0.538990 0.294064 0.802466 O\n0.483489 0.706473 0.195050 O\n0.138588 0.474337 0.864986 O\n0.890227 0.548545 0.119357 O\n0.169419 0.114983 0.838355 O\n0.833021 0.908780 0.163661 O\n0.317699 0.952077 0.423026 O\n0.704609 0.971750 0.606987 O\n0.286783 0.509082 0.423189 O\n0.718490 0.550963 0.586598 O\n0.735186 0.227011 0.370030 O\n0.217347 0.778545 0.678432 O\n0.303806 0.788839 0.985161 O\n0.708410 0.229080 0.019756 O\n0.773424 0.777102 0.875523 O\n0.219069 0.209165 0.122996 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.9730253733860708,
"density_atomic": 0.10032285738379301,
"volume": 398.71272652230033,
"volume_molar": 6.002760404801695,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.3546779,
"energy_per_atom": -5.4338669475,
"energy_above_hull": null,
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"energy_uncorrected": -204.9886779,
"band_gap": 1.3081999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.314000Z",
"spacegroup": 1
},
{
"id": "mp-1235006",
"created_at": "2022-09-04T14:41:03.150489Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.850964498131299,
"density_atomic": 0.0962039904915207,
"volume": 415.78316861529305,
"volume_molar": 6.2597619176002715,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.35577117000005,
"energy_per_atom": -5.433894279250001,
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"band_gap": 1.1353,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 1
},
{
"id": "mp-1222576",
"created_at": "2022-09-04T14:45:25.120835Z",
"structure_string": "Mn3 Al4 Fe1 P4 H16 O28\n1.0\n5.338819 3.869620 0.000000\n-5.338819 3.869620 0.000000\n0.000000 0.058750 13.051754\nMn Al Fe P H O\n3 4 1 4 16 28\ndirect\n0.359382 0.640618 0.000000 Mn\n0.874810 0.125190 0.000000 Mn\n0.624127 0.375873 0.500000 Mn\n0.012189 0.035809 0.259008 Al\n0.533689 0.506857 0.242121 Al\n0.964191 0.987811 0.740992 Al\n0.493143 0.466311 0.757879 Al\n0.137550 0.862450 0.500000 Fe\n0.137304 0.374535 0.582757 P\n0.869537 0.639546 0.918243 P\n0.360454 0.130463 0.081757 P\n0.625465 0.862696 0.417243 P\n0.147533 0.754950 0.677294 H\n0.264464 0.664048 0.816136 H\n0.740395 0.162011 0.176197 H\n0.684726 0.249127 0.325338 H\n0.837989 0.259605 0.823803 H\n0.750873 0.315274 0.674662 H\n0.245050 0.852467 0.322706 H\n0.335952 0.735536 0.183864 H\n0.212112 0.292479 0.398010 H\n0.900186 0.589301 0.172126 H\n0.283077 0.214570 0.896101 H\n0.567315 0.854592 0.691616 H\n0.785430 0.716923 0.103899 H\n0.145408 0.432685 0.308384 H\n0.707521 0.787888 0.601990 H\n0.410699 0.099814 0.827874 H\n0.128453 0.888119 0.653352 O\n0.394032 0.639306 0.841261 O\n0.875253 0.136366 0.159610 O\n0.647045 0.378946 0.339970 O\n0.863634 0.124747 0.840390 O\n0.621054 0.352955 0.660030 O\n0.111881 0.871547 0.346648 O\n0.360694 0.605968 0.158739 O\n0.009012 0.799034 0.839042 O\n0.304375 0.511997 0.658807 O\n0.797289 0.030124 0.353006 O\n0.532504 0.301898 0.142693 O\n0.969876 0.202711 0.646994 O\n0.698102 0.467496 0.857307 O\n0.200966 0.990988 0.160958 O\n0.488003 0.695625 0.341193 O\n0.488502 0.977170 0.474249 O\n0.470239 0.994691 0.020526 O\n0.005309 0.529761 0.979474 O\n0.022830 0.511498 0.525751 O\n0.191515 0.306182 0.316634 O\n0.805978 0.677818 0.180766 O\n0.322182 0.194022 0.819234 O\n0.693818 0.808485 0.683366 O\n0.252095 0.265855 0.504383 O\n0.761135 0.760493 0.993513 O\n0.239507 0.238865 0.006487 O\n0.734145 0.747905 0.495617 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Mn",
"Al",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mn-O-P",
"density": 2.822357957602803,
"density_atomic": 0.10384261959064478,
"volume": 539.27761280249,
"volume_molar": 5.799295880381024,
"formula_full": "Mn3 Al4 Fe1 P4 H16 O28",
"formula_reduced": "Mn3Al4FeP4(H4O7)4",
"formula_anonymous": "AB3C4D4E16F28",
"energy": -384.26600072,
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"energy_uncorrected": -357.77000072,
"band_gap": 3.619,
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"total_magnetization": 18.9982553,
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"updated_at": "2021-11-28T01:37:08.980000Z",
"spacegroup": 5
},
{
"id": "mp-1201658",
"created_at": "2022-09-04T14:47:29.324621Z",
"structure_string": "Mn2 Al4 P4 H20 O26 F4\n1.0\n6.096541 0.000000 0.000000\n-0.484922 9.908606 0.000000\n-1.682936 -1.355723 9.764682\nMn Al P H O F\n2 4 4 20 26 4\ndirect\n0.347634 0.411363 0.591651 Mn\n0.652366 0.588637 0.408349 Mn\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.185188 0.716206 0.798945 Al\n0.814812 0.283794 0.201055 Al\n0.710521 0.731511 0.896714 P\n0.289479 0.268489 0.103286 P\n0.913988 0.439343 0.670163 P\n0.086012 0.560657 0.329837 P\n0.501086 0.149139 0.809548 H\n0.498914 0.850861 0.190452 H\n0.700449 0.052357 0.799462 H\n0.299551 0.947643 0.200538 H\n0.112887 0.908156 0.661322 H\n0.887113 0.091844 0.338678 H\n0.095543 0.769452 0.549107 H\n0.904457 0.230548 0.450893 H\n0.519305 0.202627 0.435457 H\n0.480695 0.797373 0.564543 H\n0.283107 0.229877 0.362874 H\n0.716893 0.770123 0.637126 H\n0.365443 0.352310 0.863465 H\n0.634557 0.647690 0.136535 H\n0.607571 0.366659 0.820651 H\n0.392429 0.633341 0.179349 H\n0.070828 0.088853 0.842887 H\n0.929172 0.911147 0.157113 H\n0.988655 0.155245 0.710308 H\n0.011345 0.844755 0.289692 H\n0.483727 0.689050 0.802936 O\n0.516273 0.310950 0.197064 O\n0.882489 0.744792 0.800597 O\n0.117511 0.255208 0.199403 O\n0.702556 0.869281 0.987794 O\n0.297444 0.130719 0.012206 O\n0.777106 0.626699 0.996282 O\n0.222894 0.373301 0.003718 O\n0.877458 0.424316 0.816690 O\n0.122542 0.575684 0.183310 O\n0.000711 0.308237 0.601571 O\n0.999289 0.691763 0.398429 O\n0.693407 0.475872 0.585860 O\n0.306593 0.524128 0.414140 O\n0.108049 0.552016 0.676622 O\n0.891951 0.447984 0.323378 O\n0.549890 0.057286 0.825520 O\n0.450110 0.942714 0.174480 O\n0.172897 0.818149 0.642402 O\n0.827103 0.181851 0.357598 O\n0.370837 0.221753 0.454480 O\n0.629163 0.778247 0.545520 O\n0.451385 0.326653 0.788082 O\n0.548615 0.673347 0.211918 O\n0.972133 0.071288 0.752267 O\n0.027867 0.928712 0.247733 O\n0.262948 0.880940 0.909630 F\n0.737052 0.119060 0.090370 F\n0.192145 0.623869 0.948472 F\n0.807855 0.376131 0.051528 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-Mn-O-P",
"density": 2.403634519955479,
"density_atomic": 0.10171783018467213,
"volume": 589.8670851616475,
"volume_molar": 5.9204376942239145,
"formula_full": "Mn2 Al4 P4 H20 O26 F4",
"formula_reduced": "MnAl2P2H10O13F2",
"formula_anonymous": "AB2C2D2E10F13",
"energy": -389.88232926,
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"energy_uncorrected": -366.83632926,
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"updated_at": "2021-11-28T01:38:14.944000Z",
"spacegroup": 2
},
{
"id": "mp-616160",
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C\n0.484384 0.492259 0.479514 C\n0.515616 0.507741 0.979514 C\n0.015616 0.992259 0.979514 C\n0.984384 0.007741 0.479514 C\n0.611383 0.821123 0.450372 Br\n0.388617 0.178877 0.950372 Br\n0.888617 0.321123 0.950372 Br\n0.111383 0.678877 0.450372 Br\n0.624652 0.153305 0.835245 Br\n0.375348 0.846695 0.335245 Br\n0.875348 0.653305 0.335245 Br\n0.124652 0.346695 0.835245 Br\n0.707767 0.793957 0.694554 N\n0.292233 0.206043 0.194554 N\n0.792233 0.293957 0.194554 N\n0.207767 0.706043 0.694554 N\n0.742683 0.481655 0.682637 N\n0.257317 0.518345 0.182637 N\n0.757317 0.981655 0.182637 N\n0.242683 0.018345 0.682637 N\n0.813238 0.728529 0.659451 N\n0.186762 0.271471 0.159451 N\n0.686762 0.228529 0.159451 N\n0.313238 0.771471 0.659451 N\n0.770835 0.667396 0.841690 N\n0.229165 0.332604 0.341690 N\n0.729165 0.167396 0.341690 N\n0.270835 0.832604 0.841690 N\n0.531268 0.184679 0.590811 N\n0.468732 0.815321 0.090811 N\n0.968732 0.684679 0.090811 N\n0.031268 0.315321 0.590811 N\n0.466867 0.309118 0.444880 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{
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"formula_full": "Mn1 H44 C12 N8 Cl2 O10",
"formula_reduced": "MnH44C12N8(ClO5)2",
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"energy": -433.23231248,
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"updated_at": "2021-11-28T01:34:33.429000Z",
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}
]
}