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{
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"results": [
{
"id": "mp-1031857",
"created_at": "2022-09-04T14:40:38.494113Z",
"structure_string": "Ba1 Ca1 Mg6 O8\n1.0\n9.234802 0.000000 0.000000\n-0.000000 4.681180 0.000000\n0.000000 0.000000 4.681180\nBa Ca Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 -0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.238312 0.000000 0.500000 Mg\n0.761688 0.000000 0.500000 Mg\n0.238312 0.500000 -0.000000 Mg\n0.761688 0.500000 0.000000 Mg\n0.232398 0.000000 -0.000000 O\n0.767602 0.000000 0.000000 O\n0.244682 0.500000 0.500000 O\n0.755318 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
"Ba",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ba-Ca-Mg-O",
"density": 3.70261866305324,
"density_atomic": 0.07906453345441941,
"volume": 202.36633672446794,
"volume_molar": 7.616741030251896,
"formula_full": "Ba1 Ca1 Mg6 O8",
"formula_reduced": "BaCaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -95.11356268,
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"updated_at": "2021-11-28T01:35:00.713000Z",
"spacegroup": 123
},
{
"id": "mp-19175",
"created_at": "2022-09-04T14:40:30.002999Z",
"structure_string": "Mn4 Se8 O20\n1.0\n5.785775 0.083069 -1.623522\n3.279160 6.204419 3.189124\n2.597077 -5.972802 8.949648\nMn Se O\n4 8 20\ndirect\n0.250000 0.000000 0.082470 Mn\n0.250000 0.500000 0.417530 Mn\n0.750000 0.500000 0.582470 Mn\n0.750000 0.000000 0.917530 Mn\n0.475094 0.657424 0.860723 Se\n0.975094 0.157424 0.360723 Se\n0.024906 0.342576 0.860723 Se\n0.524906 0.842576 0.360723 Se\n0.524906 0.342576 0.139277 Se\n0.024906 0.842576 0.639277 Se\n0.975094 0.657424 0.139277 Se\n0.475094 0.157424 0.639277 Se\n0.750000 0.500000 0.924603 O\n0.250000 0.000000 0.424603 O\n0.250000 0.500000 0.075397 O\n0.750000 0.000000 0.575397 O\n0.538657 0.688677 0.715518 O\n0.038657 0.188677 0.215518 O\n0.961343 0.311323 0.715518 O\n0.461343 0.811323 0.215518 O\n0.461343 0.311323 0.284482 O\n0.961343 0.811323 0.784482 O\n0.038657 0.688677 0.284482 O\n0.538657 0.188677 0.784482 O\n0.990519 0.849592 0.065493 O\n0.490519 0.349592 0.565493 O\n0.509481 0.150408 0.065493 O\n0.009481 0.650408 0.565493 O\n0.009481 0.150408 0.934507 O\n0.509481 0.650408 0.434507 O\n0.490519 0.849592 0.934507 O\n0.990519 0.349592 0.434507 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.988619225404398,
"density_atomic": 0.06561615196822923,
"volume": 487.68480077122047,
"volume_molar": 9.177832864865145,
"formula_full": "Mn4 Se8 O20",
"formula_reduced": "MnSe2O5",
"formula_anonymous": "AB2C5",
"energy": -211.27036705,
"energy_per_atom": -6.6021989703125,
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"updated_at": "2021-11-28T01:34:52.557000Z",
"spacegroup": 15
},
{
"id": "mp-1233506",
"created_at": "2022-09-04T14:40:33.387031Z",
"structure_string": "Mg1 Hg8 N4 O16\n1.0\n5.999800 0.029703 -0.473088\n0.080691 7.045280 0.286012\n0.960126 0.552420 12.424535\nMg Hg N O\n1 8 4 16\ndirect\n0.738449 0.388237 0.324073 Mg\n0.471916 0.765626 0.242623 Hg\n0.463854 0.259314 0.171581 Hg\n0.516240 0.210940 0.749607 Hg\n0.497984 0.710780 0.758067 Hg\n0.884613 0.519893 0.585985 Hg\n0.151037 0.962082 0.943071 Hg\n0.250863 0.542723 0.475507 Hg\n0.747993 0.952021 0.018146 Hg\n0.987938 0.998001 0.648151 N\n0.048222 0.449016 0.858975 N\n0.989534 0.545837 0.146149 N\n0.004813 0.042554 0.368082 N\n0.068659 0.594384 0.790090 O\n0.953520 0.143633 0.701046 O\n0.018005 0.465398 0.243872 O\n0.015028 0.875282 0.341113 O\n0.432590 0.933865 0.100601 O\n0.542847 0.580644 0.379047 O\n0.468731 0.952360 0.844480 O\n0.554609 0.480579 0.663417 O\n0.793614 0.589449 0.116134 O\n0.172362 0.137001 0.386050 O\n0.822714 0.900920 0.621570 O\n0.222996 0.358172 0.892635 O\n0.153723 0.574738 0.087503 O\n0.806144 0.119487 0.376830 O\n0.859200 0.400116 0.891986 O\n0.183231 0.954357 0.622568 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Hg",
"N",
"O"
],
"chemical_system": "Hg-Mg-N-O",
"density": 6.111469624308335,
"density_atomic": 0.05498694360597968,
"volume": 527.3979257295241,
"volume_molar": 10.951946707845584,
"formula_full": "Mg1 Hg8 N4 O16",
"formula_reduced": "MgHg8(NO4)4",
"formula_anonymous": "AB4C8D16",
"energy": -140.09064604,
"energy_per_atom": -4.830711932413793,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -129.09864604,
"band_gap": 0.9766,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.312000Z",
"spacegroup": 1
},
{
"id": "mp-560825",
"created_at": "2022-09-04T14:40:37.711571Z",
"structure_string": "Ba4 La4 Mn2 W4 O24\n1.0\n-3.026161 4.947684 0.000000\n-8.089319 -4.947684 3.315879\n2.440296 4.891853 8.180357\nBa La Mn W O\n4 4 2 4 24\ndirect\n0.297860 0.567380 0.404280 Ba\n0.797860 0.067380 0.404280 Ba\n0.202140 0.932620 0.595720 Ba\n0.702140 0.432620 0.595720 Ba\n0.060304 0.646565 0.879392 La\n0.560304 0.146565 0.879392 La\n0.439696 0.853435 0.120608 La\n0.939696 0.353435 0.120608 La\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.372271 0.209243 0.255458 W\n0.627729 0.790757 0.744542 W\n0.872271 0.709243 0.255458 W\n0.127729 0.290757 0.744542 W\n0.426360 0.691400 0.647841 O\n0.926360 0.191400 0.647841 O\n0.073640 0.808600 0.352159 O\n0.573640 0.308600 0.352159 O\n0.676079 0.941120 0.647841 O\n0.176079 0.441120 0.647841 O\n0.925799 0.691400 0.647841 O\n0.425799 0.191400 0.647841 O\n0.823921 0.558880 0.352159 O\n0.323921 0.058880 0.352159 O\n0.574201 0.808600 0.352159 O\n0.074201 0.308600 0.352159 O\n0.329759 0.890080 0.885477 O\n0.829759 0.390080 0.885477 O\n0.784764 0.890080 0.885477 O\n0.284764 0.390080 0.885477 O\n0.942739 0.837422 0.114523 O\n0.442739 0.337422 0.114523 O\n0.715236 0.609920 0.114523 O\n0.215236 0.109920 0.114523 O\n0.170241 0.609920 0.114523 O\n0.670241 0.109920 0.114523 O\n0.557261 0.662578 0.885477 O\n0.057261 0.162578 0.885477 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "Ba-La-Mn-O-W",
"density": 7.19089505179997,
"density_atomic": 0.07049988291364892,
"volume": 539.007987382673,
"volume_molar": 8.54205781784937,
"formula_full": "Ba4 La4 Mn2 W4 O24",
"formula_reduced": "Ba2La2Mn(WO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -327.92853759,
"energy_per_atom": -8.629698357631579,
"energy_above_hull": null,
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"energy_uncorrected": -290.35253759,
"band_gap": 1.5090000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.591000Z",
"spacegroup": 166
},
{
"id": "mp-1245310",
"created_at": "2022-09-04T14:40:28.843547Z",
"structure_string": "Zn50 S50\n1.0\n13.982088 0.015185 -0.867798\n-0.022259 13.301776 -0.722770\n-0.885770 -0.767465 13.168028\nZn S\n50 50\ndirect\n0.275771 0.794467 0.350225 Zn\n0.460328 0.579947 0.494687 Zn\n0.018864 0.908707 0.743159 Zn\n0.575897 0.438499 0.255478 Zn\n0.254316 0.846644 0.548572 Zn\n0.488618 0.969207 0.231909 Zn\n0.775748 0.835810 0.369497 Zn\n0.312018 0.116274 0.302696 Zn\n0.471480 0.490940 0.970954 Zn\n0.847076 0.790443 0.110421 Zn\n0.672626 0.389527 0.794472 Zn\n0.565646 0.987547 0.978598 Zn\n0.213435 0.188140 0.530117 Zn\n0.646736 0.095862 0.830709 Zn\n0.773555 0.851058 0.750080 Zn\n0.659745 0.685194 0.157882 Zn\n0.220242 0.702831 0.804076 Zn\n0.056527 0.049119 0.658792 Zn\n0.244422 0.246645 0.905182 Zn\n0.930261 0.444686 0.877968 Zn\n0.346797 0.075838 0.002779 Zn\n0.197469 0.994816 0.802387 Zn\n0.581688 0.461289 0.562797 Zn\n0.423757 0.812510 0.782416 Zn\n0.733945 0.616111 0.493987 Zn\n0.105712 0.821762 0.008871 Zn\n0.549813 0.262249 0.026171 Zn\n0.889704 0.270175 0.311702 Zn\n0.002722 0.360640 0.623489 Zn\n0.437132 0.202624 0.732875 Zn\n0.821927 0.578493 0.659334 Zn\n0.400508 0.910745 0.477036 Zn\n0.950879 0.047303 0.155446 Zn\n0.445265 0.254883 0.159934 Zn\n0.499957 0.589063 0.695445 Zn\n0.515932 0.740684 0.925835 Zn\n0.553238 0.908575 0.606245 Zn\n0.318190 0.530261 0.349716 Zn\n0.171331 0.518494 0.909284 Zn\n0.002563 0.024526 0.421310 Zn\n0.721865 0.615200 0.897861 Zn\n0.569457 0.829707 0.420341 Zn\n0.279892 0.388731 0.104949 Zn\n0.981590 0.775888 0.324871 Zn\n0.286058 0.598907 0.532249 Zn\n0.130259 0.344915 0.277261 Zn\n0.001277 0.006932 0.940716 Zn\n0.005773 0.298912 0.068796 Zn\n0.783130 0.422253 0.525796 Zn\n0.441634 0.269588 0.427352 Zn\n0.439665 0.946524 0.053201 S\n0.720207 0.247563 0.082630 S\n0.129993 0.700694 0.344425 S\n0.107116 0.202027 0.773887 S\n0.198725 0.477663 0.217648 S\n0.165047 0.977644 0.970929 S\n0.995562 0.870781 0.132968 S\n0.827098 0.700073 0.246684 S\n0.711403 0.003762 0.687556 S\n0.909105 0.138288 0.653347 S\n0.924949 0.858234 0.855125 S\n0.541022 0.945765 0.791271 S\n0.261290 0.845325 0.733500 S\n0.561875 0.540260 0.124121 S\n0.721891 0.687204 0.746975 S\n0.972394 0.371501 0.221452 S\n0.707541 0.070500 0.000429 S\n0.784296 0.457870 0.931296 S\n0.456838 0.731020 0.623387 S\n0.071394 0.391070 0.956592 S\n0.504208 0.668037 0.362812 S\n0.558787 0.526597 0.841462 S\n0.340639 0.943982 0.301126 S\n0.929462 0.879263 0.453053 S\n0.268423 0.208483 0.089088 S\n0.148490 0.025586 0.524003 S\n0.372641 0.673148 0.268964 S\n0.476912 0.146337 0.291727 S\n0.704370 0.479541 0.373985 S\n0.153559 0.542841 0.728424 S\n0.695860 0.758344 0.013178 S\n0.153026 0.292151 0.668431 S\n0.337345 0.115915 0.830620 S\n0.897832 0.096236 0.305707 S\n0.384360 0.209975 0.565184 S\n0.187772 0.208329 0.353807 S\n0.714203 0.785540 0.516321 S\n0.622305 0.866142 0.266141 S\n0.680975 0.340499 0.621518 S\n0.305069 0.566897 0.705443 S\n0.317881 0.419481 0.945286 S\n0.146342 0.701472 0.505845 S\n0.958316 0.501680 0.729879 S\n0.203936 0.690170 0.974402 S\n0.712610 0.290110 0.231301 S\n0.787573 0.066577 0.579252 S\n0.433236 0.390159 0.312063 S\n0.922490 0.370143 0.469120 S\n0.573288 0.253534 0.840639 S\n0.936878 0.141149 0.019639 S\n",
"nsites": 100,
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"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3289391261691526,
"density_atomic": 0.04113371772203863,
"volume": 2431.0955959719145,
"volume_molar": 14.64039987995896,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.54527958,
"energy_per_atom": -3.3154527958,
"energy_above_hull": null,
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"energy_uncorrected": -306.39527958,
"band_gap": 0.5837999999999999,
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"updated_at": "2021-11-28T01:35:05.370000Z",
"spacegroup": 1
},
{
"id": "mp-558374",
"created_at": "2022-09-04T14:40:29.238050Z",
"structure_string": "Si24 O48\n1.0\n10.535846 0.000000 0.000000\n0.000000 10.535846 0.000000\n0.000000 0.000000 10.535846\nSi O\n24 48\ndirect\n0.220272 0.049120 0.853362 Si\n0.549120 0.853362 0.279728 Si\n0.549120 0.646638 0.779728 Si\n0.220272 0.450880 0.353362 Si\n0.950880 0.353362 0.279728 Si\n0.853362 0.220272 0.049120 Si\n0.450880 0.146638 0.720272 Si\n0.450880 0.353362 0.220272 Si\n0.353362 0.220272 0.450880 Si\n0.353362 0.279728 0.950880 Si\n0.950880 0.146638 0.779728 Si\n0.279728 0.549120 0.853362 Si\n0.720272 0.049120 0.646638 Si\n0.779728 0.950880 0.146638 Si\n0.720272 0.450880 0.146638 Si\n0.779728 0.549120 0.646638 Si\n0.646638 0.779728 0.549120 Si\n0.853362 0.279728 0.549120 Si\n0.049120 0.853362 0.220272 Si\n0.146638 0.779728 0.950880 Si\n0.146638 0.720272 0.450880 Si\n0.646638 0.720272 0.049120 Si\n0.279728 0.950880 0.353362 Si\n0.049120 0.646638 0.720272 Si\n0.084850 0.071002 0.782458 O\n0.665306 0.953021 0.251821 O\n0.546979 0.748179 0.165306 O\n0.584850 0.428998 0.217542 O\n0.071002 0.717542 0.584850 O\n0.953021 0.251821 0.665306 O\n0.546979 0.751821 0.665306 O\n0.751821 0.834694 0.046979 O\n0.748179 0.334694 0.046979 O\n0.453021 0.248179 0.334694 O\n0.834694 0.046979 0.751821 O\n0.084850 0.428998 0.282458 O\n0.915150 0.571002 0.717542 O\n0.248179 0.334694 0.453021 O\n0.571002 0.782458 0.415150 O\n0.717542 0.915150 0.571002 O\n0.217542 0.584850 0.428998 O\n0.046979 0.751821 0.834694 O\n0.834694 0.453021 0.251821 O\n0.251821 0.834694 0.453021 O\n0.165306 0.953021 0.248179 O\n0.165306 0.546979 0.748179 O\n0.251821 0.665306 0.953021 O\n0.415150 0.571002 0.782458 O\n0.334694 0.046979 0.748179 O\n0.928998 0.217542 0.915150 O\n0.584850 0.071002 0.717542 O\n0.248179 0.165306 0.953021 O\n0.415150 0.928998 0.282458 O\n0.782458 0.415150 0.571002 O\n0.928998 0.282458 0.415150 O\n0.282458 0.084850 0.428998 O\n0.751821 0.665306 0.546979 O\n0.571002 0.717542 0.915150 O\n0.717542 0.584850 0.071002 O\n0.915150 0.928998 0.217542 O\n0.217542 0.915150 0.928998 O\n0.428998 0.217542 0.584850 O\n0.046979 0.748179 0.334694 O\n0.748179 0.165306 0.546979 O\n0.071002 0.782458 0.084850 O\n0.782458 0.084850 0.071002 O\n0.953021 0.248179 0.165306 O\n0.453021 0.251821 0.834694 O\n0.282458 0.415150 0.928998 O\n0.428998 0.282458 0.084850 O\n0.334694 0.453021 0.248179 O\n0.665306 0.546979 0.751821 O\n",
"nsites": 72,
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 2.047449048513904,
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"volume": 1169.5215860348594,
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"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:34:59.452000Z",
"spacegroup": 205
},
{
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