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{
"count": 146323,
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"results": [
{
"id": "mp-1247355",
"created_at": "2022-09-04T14:45:03.976539Z",
"structure_string": "Ba28 C4 N24\n1.0\n12.314301 0.000000 0.000000\n0.000000 7.120689 0.000000\n0.000000 0.000000 13.922252\nBa C N\n28 4 24\ndirect\n0.049966 0.744891 0.992041 Ba\n0.450034 0.755109 0.492041 Ba\n0.549966 0.755109 0.007959 Ba\n0.950034 0.744891 0.507959 Ba\n0.950034 0.255109 0.007959 Ba\n0.549966 0.244891 0.507959 Ba\n0.450034 0.244891 0.992041 Ba\n0.049966 0.255109 0.492041 Ba\n0.206543 0.867404 0.621438 Ba\n0.293457 0.632596 0.121438 Ba\n0.706543 0.632596 0.378562 Ba\n0.793457 0.867404 0.878562 Ba\n0.793457 0.132596 0.378562 Ba\n0.706543 0.367404 0.878562 Ba\n0.293457 0.367404 0.621438 Ba\n0.206543 0.132596 0.121438 Ba\n0.303329 0.632588 0.852306 Ba\n0.196671 0.867412 0.352306 Ba\n0.803329 0.867412 0.147694 Ba\n0.696671 0.632588 0.647694 Ba\n0.696671 0.367412 0.147694 Ba\n0.803329 0.132588 0.647694 Ba\n0.196671 0.132588 0.852306 Ba\n0.303329 0.367412 0.352306 Ba\n0.000000 0.485864 0.750000 Ba\n0.500000 0.014136 0.250000 Ba\n0.000000 0.514136 0.250000 Ba\n0.500000 0.985864 0.750000 Ba\n0.000000 0.929848 0.750000 C\n0.500000 0.570152 0.250000 C\n0.000000 0.070152 0.250000 C\n0.500000 0.429848 0.750000 C\n0.097363 0.802587 0.786957 N\n0.402637 0.697413 0.286957 N\n0.597363 0.697413 0.213043 N\n0.902637 0.802587 0.713043 N\n0.902637 0.197413 0.213043 N\n0.597363 0.302587 0.713043 N\n0.402637 0.302587 0.786957 N\n0.097363 0.197413 0.286957 N\n0.153155 0.609240 0.493276 N\n0.346845 0.890760 0.993276 N\n0.653155 0.890760 0.506724 N\n0.846845 0.609240 0.006724 N\n0.846845 0.390760 0.506724 N\n0.653155 0.109240 0.006724 N\n0.346845 0.109240 0.493276 N\n0.153155 0.390760 0.993276 N\n0.469892 0.553792 0.664240 N\n0.030108 0.946208 0.164240 N\n0.969892 0.946208 0.335760 N\n0.530108 0.553792 0.835760 N\n0.530108 0.446208 0.335760 N\n0.969892 0.053792 0.835760 N\n0.030108 0.053792 0.664240 N\n0.469892 0.446208 0.164240 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"C",
"N"
],
"chemical_system": "Ba-C-N",
"density": 5.75284186784332,
"density_atomic": 0.04587190260596864,
"volume": 1220.7908723784553,
"volume_molar": 13.128168699975456,
"formula_full": "Ba28 C4 N24",
"formula_reduced": "Ba7CN6",
"formula_anonymous": "AB6C7",
"energy": -308.71726367,
"energy_per_atom": -5.512808279821429,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.05326367,
"band_gap": 0.213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0622914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.872000Z",
"spacegroup": 60
},
{
"id": "mp-1196451",
"created_at": "2022-09-04T14:45:05.192675Z",
"structure_string": "Ga6 Sb14 S16 Cl28\n1.0\n12.297628 0.000000 0.000000\n0.000000 8.999599 0.000000\n0.000000 0.949974 17.442735\nGa Sb S Cl\n6 14 16 28\ndirect\n0.142716 0.720005 0.963209 Ga\n0.642716 0.279995 0.036791 Ga\n0.619312 0.766831 0.735771 Ga\n0.119312 0.233169 0.264229 Ga\n0.131954 0.733936 0.529999 Ga\n0.631954 0.266064 0.470001 Ga\n0.130776 0.314998 0.755276 Sb\n0.630776 0.685002 0.244724 Sb\n0.924742 0.046716 0.852720 Sb\n0.424742 0.953284 0.147280 Sb\n0.856841 0.437574 0.849211 Sb\n0.356841 0.562426 0.150789 Sb\n0.849606 0.249035 0.655549 Sb\n0.349606 0.750965 0.344451 Sb\n0.403598 0.427938 0.656071 Sb\n0.903598 0.572062 0.343929 Sb\n0.335544 0.037886 0.675492 Sb\n0.835544 0.962114 0.324508 Sb\n0.415171 0.243781 0.859300 Sb\n0.915171 0.756219 0.140700 Sb\n0.009557 0.087472 0.717314 S\n0.509557 0.912528 0.282686 S\n0.759838 0.200587 0.825951 S\n0.259838 0.799413 0.174049 S\n0.021629 0.278031 0.893179 S\n0.521629 0.721969 0.106821 S\n0.922518 0.476190 0.712990 S\n0.422518 0.523810 0.287010 S\n0.240455 0.267921 0.619485 S\n0.740455 0.732079 0.380515 S\n0.500774 0.189424 0.692980 S\n0.000774 0.810576 0.307020 S\n0.252973 0.088084 0.809221 S\n0.752973 0.911916 0.190779 S\n0.339877 0.472542 0.790509 S\n0.839877 0.527458 0.209491 S\n0.309005 0.277633 0.973981 Cl\n0.809005 0.722367 0.026019 Cl\n0.964111 0.305217 0.546581 Cl\n0.464111 0.694783 0.453419 Cl\n0.320288 0.714101 0.961985 Cl\n0.820288 0.285899 0.038015 Cl\n0.079791 0.546010 0.045764 Cl\n0.579791 0.453990 0.954236 Cl\n0.088148 0.940962 0.997735 Cl\n0.588148 0.059038 0.002265 Cl\n0.073524 0.683561 0.847846 Cl\n0.573524 0.316439 0.152154 Cl\n0.630458 0.518970 0.753431 Cl\n0.130458 0.481030 0.246569 Cl\n0.541735 0.811751 0.624310 Cl\n0.041735 0.188249 0.375690 Cl\n0.789695 0.847755 0.737376 Cl\n0.289695 0.152245 0.262624 Cl\n0.518437 0.861107 0.824321 Cl\n0.018437 0.138893 0.175679 Cl\n0.189612 0.661678 0.648038 Cl\n0.689612 0.338322 0.351962 Cl\n0.955931 0.763167 0.528843 Cl\n0.455931 0.236833 0.471157 Cl\n0.178616 0.560353 0.450368 Cl\n0.678616 0.439647 0.549632 Cl\n0.220717 0.940616 0.497995 Cl\n0.720717 0.059384 0.502005 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-Ga-S-Sb",
"density": 3.1213416565123207,
"density_atomic": 0.033152850926092534,
"volume": 1930.4523807824203,
"volume_molar": 18.164774949295087,
"formula_full": "Ga6 Sb14 S16 Cl28",
"formula_reduced": "Ga3Sb7(S4Cl7)2",
"formula_anonymous": "A3B7C8D14",
"energy": -265.65115476,
"energy_per_atom": -4.150799293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -240.41115476,
"band_gap": 2.0643,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0130115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.526000Z",
"spacegroup": 4
},
{
"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 Ca\n0.272884 0.625000 0.751847 Ca\n0.769257 0.125000 0.255179 Ca\n0.769210 0.125000 0.754772 Ca\n0.769063 0.625000 0.254604 Ca\n0.772952 0.625000 0.755124 Ca\n0.998665 0.999905 0.250073 Ti\n0.998436 0.999246 0.749773 Ti\n0.998884 0.499766 0.250407 Ti\n0.251226 0.999832 0.000057 Ti\n0.251063 0.999308 0.500768 Ti\n0.250744 0.499978 0.999217 Ti\n0.251226 0.250168 0.000057 Ti\n0.251063 0.250692 0.500768 Ti\n0.250744 0.750022 0.999217 Ti\n0.998665 0.250095 0.250073 Ti\n0.998436 0.250754 0.749773 Ti\n0.998884 0.750234 0.250407 Ti\n0.000790 0.501361 0.749645 Mn\n0.501517 0.000255 0.251713 Mn\n0.501688 0.000074 0.751608 Mn\n0.500366 0.499519 0.251483 Mn\n0.501552 0.500723 0.750009 Mn\n0.251805 0.501287 0.498889 Mn\n0.748353 0.999842 0.001730 Mn\n0.748312 0.999650 0.501614 Mn\n0.748522 0.499313 0.000202 Mn\n0.750097 0.500546 0.501880 Mn\n0.251805 0.748713 0.498889 Mn\n0.748353 0.250158 0.001730 Mn\n0.748312 0.250350 0.501614 Mn\n0.748522 0.750687 0.000202 Mn\n0.750097 0.749454 0.501880 Mn\n0.000790 0.748639 0.749645 Mn\n0.501517 0.249745 0.251713 Mn\n0.501688 0.249926 0.751608 Mn\n0.500366 0.750481 0.251483 Mn\n0.501552 0.749277 0.750009 Mn\n0.105064 0.270283 0.103893 O\n0.104981 0.269615 0.603688 O\n0.105612 0.770235 0.104917 O\n0.104235 0.770246 0.602553 O\n0.602890 0.270430 0.102455 O\n0.602732 0.270504 0.602349 O\n0.602891 0.770297 0.102634 O\n0.603890 0.770300 0.602940 O\n0.397207 0.230867 0.393977 O\n0.397621 0.230224 0.893945 O\n0.397075 0.728881 0.397264 O\n0.396661 0.730250 0.893136 O\n0.892715 0.230788 0.397511 O\n0.893039 0.231292 0.897539 O\n0.892525 0.730504 0.397341 O\n0.896298 0.729672 0.897472 O\n0.145210 0.230234 0.354053 O\n0.144225 0.230350 0.853703 O\n0.146719 0.730028 0.355563 O\n0.143532 0.729733 0.852666 O\n0.647035 0.229624 0.352405 O\n0.647132 0.229580 0.852582 O\n0.646285 0.729668 0.352804 O\n0.646730 0.729455 0.852669 O\n0.357233 0.269163 0.147641 O\n0.356963 0.268824 0.647664 O\n0.356722 0.769489 0.147265 O\n0.354266 0.770151 0.646899 O\n0.852301 0.269775 0.143862 O\n0.852427 0.269441 0.643880 O\n0.852887 0.769710 0.143960 O\n0.853856 0.770784 0.647342 O\n0.356722 0.480510 0.147265 O\n0.354266 0.479848 0.646899 O\n0.357233 0.980836 0.147641 O\n0.356963 0.981175 0.647664 O\n0.852888 0.480289 0.143960 O\n0.853857 0.479215 0.647341 O\n0.852301 0.980224 0.143862 O\n0.852427 0.980558 0.643880 O\n0.145210 0.019765 0.354053 O\n0.144225 0.019649 0.853703 O\n0.146719 0.519971 0.355563 O\n0.143532 0.520266 0.852666 O\n0.647034 0.020375 0.352405 O\n0.647131 0.020419 0.852582 O\n0.646284 0.520331 0.352804 O\n0.646729 0.520544 0.852669 O\n0.397207 0.019132 0.393977 O\n0.397621 0.019775 0.893945 O\n0.397075 0.521118 0.397264 O\n0.396661 0.519749 0.893136 O\n0.892714 0.019211 0.397512 O\n0.893038 0.018707 0.897539 O\n0.892525 0.519495 0.397341 O\n0.896298 0.520327 0.897472 O\n0.105612 0.479764 0.104918 O\n0.104235 0.479753 0.602553 O\n0.105064 0.979716 0.103893 O\n0.104981 0.980384 0.603688 O\n0.602891 0.479702 0.102633 O\n0.603890 0.479699 0.602939 O\n0.602890 0.979569 0.102456 O\n0.602732 0.979495 0.602349 O\n0.008691 0.375038 0.287335 O\n0.008999 0.377386 0.786302 O\n0.008692 0.874962 0.287335 O\n0.009000 0.872614 0.786302 O\n0.510647 0.374942 0.290675 O\n0.510284 0.375258 0.790214 O\n0.510647 0.875058 0.290675 O\n0.510284 0.874742 0.790214 O\n0.490097 0.125000 0.210402 O\n0.490288 0.125000 0.710324 O\n0.489751 0.625000 0.210802 O\n0.490207 0.625000 0.709859 O\n0.990856 0.125000 0.212504 O\n0.990587 0.125000 0.712765 O\n0.992209 0.625000 0.213258 O\n0.988796 0.625000 0.709564 O\n0.240796 0.125000 0.037040 O\n0.241097 0.125000 0.536934 O\n0.240898 0.625000 0.036727 O\n0.240270 0.625000 0.539761 O\n0.739412 0.125000 0.040831 O\n0.739198 0.125000 0.540726 O\n0.740341 0.625000 0.039697 O\n0.738918 0.625000 0.540538 O\n0.258942 0.377457 0.462997 O\n0.259353 0.374995 0.962585 O\n0.258943 0.872543 0.462998 O\n0.259354 0.875005 0.962586 O\n0.760137 0.375231 0.460649 O\n0.759538 0.374993 0.960122 O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.209338306283954,
"density_atomic": 0.09029907978084213,
"volume": 1771.8895960880614,
"volume_molar": 6.669105349263657,
"formula_full": "Ca32 Ti12 Mn20 O96",
"formula_reduced": "Ca8Ti3Mn5O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1279.7097789099998,
"energy_per_atom": -7.998186118187499,
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"formation_energy": null,
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"energy_uncorrected": -1180.39777891,
"band_gap": 0.5830000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.999949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-28761",
"created_at": "2022-09-04T14:45:06.676620Z",
"structure_string": "Sr14 Mn8 O30\n1.0\n9.783564 0.000000 0.000000\n0.000000 6.891875 0.000000\n0.000000 0.314593 10.567299\nSr Mn O\n14 8 30\ndirect\n0.504069 0.819781 0.332022 Sr\n0.004069 0.180219 0.167978 Sr\n0.495931 0.180219 0.667978 Sr\n0.995931 0.819781 0.832022 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.649341 0.648503 0.695325 Sr\n0.149341 0.351497 0.804675 Sr\n0.350659 0.351497 0.304675 Sr\n0.850659 0.648503 0.195325 Sr\n0.685772 0.001356 0.964637 Sr\n0.185772 0.998644 0.535363 Sr\n0.314228 0.998644 0.035363 Sr\n0.814228 0.001356 0.464637 Sr\n0.668815 0.219718 0.219573 Mn\n0.168815 0.780282 0.280427 Mn\n0.331185 0.780282 0.780427 Mn\n0.831185 0.219718 0.719573 Mn\n0.667289 0.423348 0.425672 Mn\n0.167289 0.576652 0.074328 Mn\n0.332711 0.576652 0.574328 Mn\n0.832711 0.423348 0.925672 Mn\n0.746211 0.971712 0.210481 O\n0.246211 0.028288 0.289519 O\n0.253789 0.028288 0.789519 O\n0.753789 0.971712 0.710481 O\n0.518699 0.161988 0.120010 O\n0.018699 0.838012 0.379990 O\n0.481301 0.838012 0.879990 O\n0.981301 0.161988 0.620010 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718853 0.313218 0.584523 O\n0.218853 0.686782 0.915477 O\n0.281147 0.686782 0.415477 O\n0.781147 0.313218 0.084523 O\n0.582597 0.160786 0.382203 O\n0.082597 0.839214 0.117797 O\n0.417403 0.839214 0.617797 O\n0.917403 0.160786 0.882203 O\n0.746360 0.663145 0.453978 O\n0.246360 0.336855 0.046022 O\n0.253640 0.336855 0.546022 O\n0.753640 0.663145 0.953978 O\n0.898457 0.492595 0.753222 O\n0.398457 0.507405 0.746778 O\n0.101543 0.507405 0.246778 O\n0.601543 0.492595 0.253222 O\n0.825634 0.320768 0.338292 O\n0.325634 0.679232 0.161708 O\n0.174366 0.679232 0.661708 O\n0.674366 0.320768 0.838292 O\n",
"nsites": 52,
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"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 5.001658115981413,
"density_atomic": 0.07298016913044747,
"volume": 712.5223279087401,
"volume_molar": 8.251749525594825,
"formula_full": "Sr14 Mn8 O30",
"formula_reduced": "Sr7Mn4O15",
"formula_anonymous": "A4B7C15",
"energy": -384.43418644,
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"energy_uncorrected": -350.48018644,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:49.837000Z",
"spacegroup": 14
},
{
"id": "mp-1192582",
"created_at": "2022-09-04T14:45:06.732117Z",
"structure_string": "Mg8 Si4 Se16\n1.0\n6.294728 0.000000 0.000000\n0.000000 7.926206 0.000000\n0.000000 0.000000 13.507876\nMg Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.495278 0.750000 0.231958 Mg\n0.004722 0.750000 0.731958 Mg\n0.504722 0.250000 0.768042 Mg\n0.995278 0.250000 0.268042 Mg\n0.907307 0.750000 0.411134 Si\n0.592693 0.750000 0.911134 Si\n0.092693 0.250000 0.588866 Si\n0.407307 0.250000 0.088866 Si\n0.268679 0.750000 0.407299 Se\n0.231321 0.750000 0.907299 Se\n0.731321 0.250000 0.592701 Se\n0.768679 0.250000 0.092701 Se\n0.756429 0.750000 0.567315 Se\n0.743571 0.750000 0.067315 Se\n0.243571 0.250000 0.432685 Se\n0.256429 0.250000 0.932685 Se\n0.751912 0.522198 0.332456 Se\n0.748088 0.977802 0.832456 Se\n0.248088 0.022198 0.667544 Se\n0.251912 0.477802 0.167544 Se\n0.248088 0.477802 0.667544 Se\n0.251912 0.022198 0.167544 Se\n0.751912 0.977802 0.332456 Se\n0.748088 0.522198 0.832456 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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