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{
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"results": [
{
"id": "mp-1181520",
"created_at": "2022-09-04T14:44:59.310514Z",
"structure_string": "Hg8 C16 Br24 N8\n1.0\n8.726821 0.000000 0.000000\n0.000000 15.523092 0.000000\n0.000000 3.052671 16.547838\nHg C Br N\n8 16 24 8\ndirect\n0.197328 0.850783 0.227297 Hg\n0.197328 0.649217 0.772703 Hg\n0.802672 0.149217 0.772703 Hg\n0.802672 0.350783 0.227297 Hg\n0.883480 0.750000 0.000000 Hg\n0.116520 0.250000 0.000000 Hg\n0.189392 0.750000 0.500000 Hg\n0.810608 0.250000 0.500000 Hg\n0.611120 0.013773 0.148547 C\n0.611120 0.486227 0.851453 C\n0.388880 0.986227 0.851453 C\n0.388880 0.513773 0.148547 C\n0.854289 0.069097 0.076588 C\n0.854289 0.430903 0.923412 C\n0.145711 0.930903 0.923412 C\n0.145711 0.569097 0.076588 C\n0.798421 0.633239 0.436407 C\n0.798421 0.866761 0.563593 C\n0.201579 0.366761 0.563593 C\n0.201579 0.133239 0.436407 C\n0.601018 0.578023 0.348960 C\n0.601018 0.921977 0.651040 C\n0.398982 0.421977 0.651040 C\n0.398982 0.078023 0.348960 C\n0.029376 0.920382 0.313339 Br\n0.029376 0.579618 0.686661 Br\n0.970624 0.079618 0.686661 Br\n0.970624 0.420382 0.313339 Br\n0.379566 0.792774 0.140689 Br\n0.379566 0.707226 0.859311 Br\n0.620434 0.207226 0.859311 Br\n0.620434 0.292774 0.140689 Br\n0.207457 0.654408 0.400464 Br\n0.207457 0.845592 0.599536 Br\n0.792543 0.345592 0.599536 Br\n0.792543 0.154408 0.400464 Br\n0.866856 0.765451 0.141582 Br\n0.866856 0.734549 0.858418 Br\n0.133144 0.234549 0.858418 Br\n0.133144 0.265451 0.141582 Br\n0.575699 0.566861 0.109211 Br\n0.575699 0.933139 0.890789 Br\n0.424301 0.433139 0.890789 Br\n0.424301 0.066861 0.109211 Br\n0.469727 0.539094 0.619886 Br\n0.469727 0.960906 0.380114 Br\n0.530273 0.460906 0.380114 Br\n0.530273 0.039094 0.619886 Br\n0.729416 0.049806 0.104771 N\n0.729416 0.450194 0.895229 N\n0.270584 0.950194 0.895229 N\n0.270584 0.549806 0.104771 N\n0.708775 0.596641 0.399052 N\n0.708775 0.903359 0.600948 N\n0.291225 0.403359 0.600948 N\n0.291225 0.096641 0.399052 N\n",
"nsites": 56,
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"elements": [
"Hg",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Hg-N",
"density": 2.8345964254015223,
"density_atomic": 0.024981152292573614,
"volume": 2241.6900287120725,
"volume_molar": 24.106737309272397,
"formula_full": "Hg8 C16 Br24 N8",
"formula_reduced": "HgC2Br3N",
"formula_anonymous": "ABC2D3",
"energy": -238.64878903000005,
"energy_per_atom": -4.261585518392858,
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"energy_uncorrected": -222.94478903,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.045000Z",
"spacegroup": 13
},
{
"id": "mp-849955",
"created_at": "2022-09-04T14:44:59.317631Z",
"structure_string": "Li9 Mn15 Fe6 O36\n1.0\n-5.105991 0.000000 0.000000\n-2.520658 -4.558255 0.000000\n-1.358398 -0.377390 29.404098\nLi Mn Fe O\n9 15 6 36\ndirect\n0.677531 0.146592 0.000518 Li\n0.664465 0.848423 0.339136 Li\n0.006417 0.837551 0.672673 Li\n0.978731 0.857727 0.161974 Li\n0.327942 0.836337 0.495681 Li\n0.656651 0.852365 0.830408 Li\n0.008696 0.154066 0.080733 Li\n0.334433 0.156033 0.416646 Li\n0.665239 0.153245 0.749865 Li\n0.328645 0.855295 0.249522 Mn\n0.663856 0.846302 0.582317 Mn\n0.001776 0.849274 0.916058 Mn\n0.671331 0.165636 0.249377 Mn\n0.003617 0.168175 0.582671 Mn\n0.662489 0.844781 0.083513 Mn\n0.333869 0.153524 0.917731 Mn\n0.995586 0.843021 0.416794 Mn\n0.667399 0.486424 0.163318 Mn\n0.330478 0.838142 0.750691 Mn\n0.993404 0.491111 0.495931 Mn\n0.010073 0.491865 0.001908 Mn\n0.332153 0.494853 0.831636 Mn\n0.346329 0.477809 0.336725 Mn\n0.677093 0.478980 0.670115 Mn\n0.341654 0.493446 0.083429 Fe\n0.677260 0.478612 0.416871 Fe\n0.011242 0.471316 0.750989 Fe\n0.999929 0.498980 0.249780 Fe\n0.331981 0.505550 0.582523 Fe\n0.669558 0.501201 0.916522 Fe\n0.364404 0.508964 0.212162 O\n0.661472 0.547498 0.541636 O\n0.361915 0.155850 0.288215 O\n0.652585 0.479136 0.286561 O\n0.347488 0.190789 0.047612 O\n0.003941 0.550434 0.876918 O\n0.671793 0.169491 0.618412 O\n0.000135 0.480587 0.619678 O\n0.675684 0.162999 0.382517 O\n0.650719 0.170685 0.118287 O\n0.364770 0.779473 0.122150 O\n0.002643 0.157456 0.954137 O\n0.337192 0.445397 0.957695 O\n0.009445 0.151107 0.714904 O\n0.990800 0.161783 0.451404 O\n0.699806 0.775414 0.454708 O\n0.958657 0.184799 0.207027 O\n0.655407 0.859608 0.214014 O\n0.331130 0.150259 0.786057 O\n0.041213 0.776768 0.790143 O\n0.290217 0.210899 0.541335 O\n0.007049 0.842526 0.547622 O\n0.684699 0.525424 0.046333 O\n0.993561 0.854551 0.284368 O\n0.999385 0.810972 0.048486 O\n0.614018 0.195119 0.875118 O\n0.331967 0.849214 0.881025 O\n0.984054 0.546725 0.378745 O\n0.357230 0.801289 0.619636 O\n0.952936 0.552269 0.123758 O\n0.352643 0.785371 0.380647 O\n0.321796 0.539047 0.712830 O\n0.721785 0.808498 0.957863 O\n0.286665 0.541940 0.456224 O\n0.681461 0.787425 0.713776 O\n0.626477 0.533819 0.790443 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.361669479233183,
"density_atomic": 0.0964400467035035,
"volume": 684.3630032958325,
"volume_molar": 6.24443990421795,
"formula_full": "Li9 Mn15 Fe6 O36",
"formula_reduced": "Li3Mn5(FeO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -511.71740227,
"energy_per_atom": -7.753293973787878,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.360000Z",
"spacegroup": 1
},
{
"id": "mp-1218683",
"created_at": "2022-09-04T14:44:59.646816Z",
"structure_string": "Sr2 Ta1 Mn1 O6\n1.0\n0.000000 4.017503 4.017503\n4.017503 0.000000 4.017503\n4.017503 4.017503 0.000000\nSr Ta Mn O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Mn\n0.752630 0.752630 0.247370 O\n0.247370 0.752630 0.247370 O\n0.752630 0.247370 0.247370 O\n0.247370 0.247370 0.752630 O\n0.752630 0.247370 0.752630 O\n0.247370 0.752630 0.752630 O\n",
"nsites": 10,
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"elements": [
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"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Ta",
"density": 6.493266121537293,
"density_atomic": 0.07710834380945492,
"volume": 129.68765124447938,
"volume_molar": 7.809972906280439,
"formula_full": "Sr2 Ta1 Mn1 O6",
"formula_reduced": "Sr2TaMnO6",
"formula_anonymous": "ABC2D6",
"energy": -84.89632408,
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"updated_at": "2021-11-28T01:36:48.900000Z",
"spacegroup": 225
},
{
"id": "mp-34932",
"created_at": "2022-09-04T14:45:03.368705Z",
"structure_string": "Ca1 H1 N1\n1.0\n-1.772548 1.772548 2.848827\n1.772548 -1.772548 2.848827\n1.772548 1.772548 -2.848827\nCa H N\n1 1 1\ndirect\n0.946245 0.946245 0.000000 Ca\n0.360944 0.360944 0.000000 H\n0.542810 0.542810 0.000000 N\n",
"nsites": 3,
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"elements": [
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"H",
"N"
],
"chemical_system": "Ca-H-N",
"density": 2.555174732703944,
"density_atomic": 0.08379134805696092,
"volume": 35.80321918153907,
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"formula_full": "Ca1 H1 N1",
"formula_reduced": "CaHN",
"formula_anonymous": "ABC",
"energy": -16.30227084,
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"updated_at": "2021-11-28T01:36:48.568000Z",
"spacegroup": 107
},
{
"id": "mp-653569",
"created_at": "2022-09-04T14:44:59.321493Z",
"structure_string": "Al8 P8 O44 F4\n1.0\n9.506046 0.000000 0.000000\n0.000000 9.693393 0.000000\n0.000000 0.000000 9.886088\nAl P O F\n8 8 44 4\ndirect\n0.100879 0.243114 0.637874 Al\n0.353544 0.964076 0.676748 Al\n0.853544 0.535924 0.323252 Al\n0.399121 0.756886 0.137874 Al\n0.646456 0.464076 0.823252 Al\n0.899121 0.743114 0.862126 Al\n0.146456 0.035924 0.176748 Al\n0.600879 0.256886 0.362126 Al\n0.421041 0.982452 0.360508 P\n0.077407 0.708686 0.141075 P\n0.078959 0.017548 0.860508 P\n0.422593 0.291314 0.641075 P\n0.921041 0.517548 0.639492 P\n0.578959 0.482452 0.139492 P\n0.922593 0.208686 0.358925 P\n0.577407 0.791314 0.858925 P\n0.516979 0.095167 0.303163 O\n0.026207 0.836461 0.492528 O\n0.196283 0.069498 0.598787 O\n0.735176 0.521058 0.163906 O\n0.473793 0.163539 0.992528 O\n0.509450 0.780732 0.995867 O\n0.490550 0.280732 0.504133 O\n0.526207 0.663539 0.507472 O\n0.973793 0.336461 0.007472 O\n0.572913 0.648015 0.783495 O\n0.760197 0.913313 0.186119 O\n0.264824 0.021058 0.336094 O\n0.803717 0.569498 0.901213 O\n0.696283 0.430502 0.401213 O\n0.948352 0.533048 0.484911 O\n0.006005 0.596898 0.224773 O\n0.990550 0.219268 0.495867 O\n0.739803 0.086687 0.686119 O\n0.448352 0.966952 0.515089 O\n0.454367 0.843760 0.289598 O\n0.993995 0.096898 0.275227 O\n0.983021 0.904833 0.803163 O\n0.009450 0.719268 0.004133 O\n0.303717 0.930502 0.098787 O\n0.051648 0.033048 0.015089 O\n0.072913 0.851985 0.216505 O\n0.551648 0.466952 0.984911 O\n0.266106 0.330616 0.620751 O\n0.954367 0.656240 0.710402 O\n0.233894 0.669384 0.120751 O\n0.260197 0.586687 0.813881 O\n0.493995 0.403102 0.724773 O\n0.016979 0.404833 0.696837 O\n0.506005 0.903102 0.775227 O\n0.427087 0.148015 0.716505 O\n0.766106 0.169384 0.379249 O\n0.764824 0.478942 0.663906 O\n0.733894 0.830616 0.879249 O\n0.045633 0.156240 0.789598 O\n0.545633 0.343760 0.210402 O\n0.235176 0.978942 0.836094 O\n0.483021 0.595167 0.196837 O\n0.927087 0.351985 0.283495 O\n0.239803 0.413313 0.313881 O\n0.278791 0.801509 0.638119 F\n0.778791 0.698491 0.361881 F\n0.221209 0.198491 0.138119 F\n0.721209 0.301509 0.861881 F\n",
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"volume": 910.9618806427135,
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"formula_full": "Al8 P8 O44 F4",
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"updated_at": "2021-11-28T01:36:44.364000Z",
"spacegroup": 19
},
{
"id": "mp-1095492",
"created_at": "2022-09-04T14:44:59.328039Z",
"structure_string": "Ca2 Fe1 Cl1 O8\n1.0\n4.881632 0.000000 0.000000\n2.396092 5.729317 0.000000\n1.905572 2.381689 6.470215\nCa Fe Cl O\n2 1 1 8\ndirect\n0.357567 0.435377 0.810825 Ca\n0.642433 0.564623 0.189175 Ca\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Cl\n0.866450 0.356159 0.903114 O\n0.448958 0.975504 0.930699 O\n0.065507 0.820247 0.821347 O\n0.133550 0.643841 0.096886 O\n0.551042 0.024496 0.069301 O\n0.934493 0.179753 0.178653 O\n0.576446 0.647978 0.490763 O\n0.423554 0.352022 0.509237 O\n",
"nsites": 12,
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"elements": [
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"Cl",
"O"
],
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"density": 2.747803378002174,
"density_atomic": 0.06631238445326056,
"volume": 180.96167252827482,
"volume_molar": 9.0814722010858,
"formula_full": "Ca2 Fe1 Cl1 O8",
"formula_reduced": "Ca2FeClO8",
"formula_anonymous": "ABC2D8",
"energy": -63.99467270999999,
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"spacegroup": 2
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{
"id": "mp-1211799",
"created_at": "2022-09-04T14:44:59.353222Z",
"structure_string": "Lu4 Tl4 S8 O36\n1.0\n0.000000 8.168520 0.000000\n8.873825 0.000000 -5.148665\n-8.778469 0.000000 -5.012314\nLu Tl S O\n4 4 8 36\ndirect\n0.349099 0.959234 0.711580 Lu\n0.650901 0.040766 0.288420 Lu\n0.849099 0.540766 0.788420 Lu\n0.150901 0.459234 0.211580 Lu\n0.361919 0.687982 0.947642 Tl\n0.638081 0.312018 0.052358 Tl\n0.861919 0.812018 0.552358 Tl\n0.138081 0.187982 0.447642 Tl\n0.123102 0.317465 0.870582 S\n0.876898 0.682535 0.129418 S\n0.623102 0.182535 0.629418 S\n0.376898 0.817465 0.370582 S\n0.201131 0.595643 0.598787 S\n0.798869 0.404357 0.401213 S\n0.701131 0.904357 0.901213 S\n0.298869 0.095643 0.098787 S\n0.787329 0.050483 0.969952 O\n0.212671 0.949517 0.030048 O\n0.287329 0.449517 0.530048 O\n0.712671 0.550483 0.469952 O\n0.196668 0.168755 0.762095 O\n0.803332 0.831245 0.237905 O\n0.696668 0.331245 0.737905 O\n0.303332 0.668755 0.262095 O\n0.318996 0.723629 0.673332 O\n0.681004 0.276371 0.326668 O\n0.818996 0.776371 0.826668 O\n0.181004 0.223629 0.173332 O\n0.387122 0.107652 0.974306 O\n0.612878 0.892348 0.025694 O\n0.887122 0.392348 0.525694 O\n0.112878 0.607652 0.474306 O\n0.077006 0.937580 0.728196 O\n0.922994 0.062420 0.271804 O\n0.577006 0.562420 0.771804 O\n0.422994 0.437580 0.228196 O\n0.253215 0.425518 0.971131 O\n0.746785 0.574482 0.028869 O\n0.753215 0.074482 0.528869 O\n0.246785 0.925518 0.471131 O\n0.006565 0.308972 0.978855 O\n0.993435 0.691028 0.021145 O\n0.506565 0.191028 0.521145 O\n0.493435 0.808972 0.478855 O\n0.042295 0.372446 0.775841 O\n0.957705 0.627554 0.224159 O\n0.542295 0.127554 0.724159 O\n0.457705 0.872446 0.275841 O\n0.587003 0.886348 0.779025 O\n0.412997 0.113652 0.220975 O\n0.087003 0.613652 0.720975 O\n0.912997 0.386348 0.279025 O\n",
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"formula_full": "Lu4 Tl4 S8 O36",
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"energy": -345.06775276,
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{
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