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"results": [
{
"id": "mp-1214491",
"created_at": "2022-09-04T14:46:56.547863Z",
"structure_string": "Ba4 I4 Br4\n1.0\n5.150966 0.000000 0.000000\n0.000000 8.853330 0.000000\n0.000000 0.000000 10.251502\nBa I Br\n4 4 4\ndirect\n0.250000 0.728598 0.624798 Ba\n0.750000 0.271402 0.375202 Ba\n0.750000 0.771402 0.124798 Ba\n0.250000 0.228598 0.875202 Ba\n0.250000 0.471608 0.167905 I\n0.750000 0.528392 0.832095 I\n0.750000 0.028392 0.667905 I\n0.250000 0.971608 0.332095 I\n0.250000 0.856501 0.933222 Br\n0.750000 0.143499 0.066778 Br\n0.750000 0.643499 0.433222 Br\n0.250000 0.356501 0.566778 Br\n",
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"spacegroup": 62
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{
"id": "mp-17273",
"created_at": "2022-09-04T14:47:11.490776Z",
"structure_string": "Ba4 Ho8 Te16\n1.0\n4.475811 0.000000 0.000000\n0.000000 13.797259 0.000000\n0.000000 0.000000 16.268262\nBa Ho Te\n4 8 16\ndirect\n0.750000 0.261301 0.830379 Ba\n0.250000 0.738699 0.169621 Ba\n0.750000 0.761301 0.669621 Ba\n0.250000 0.238699 0.330379 Ba\n0.250000 0.080695 0.596467 Ho\n0.750000 0.919305 0.403533 Ho\n0.250000 0.580695 0.903533 Ho\n0.750000 0.419305 0.096467 Ho\n0.750000 0.941046 0.890234 Ho\n0.250000 0.058954 0.109766 Ho\n0.750000 0.441046 0.609766 Ho\n0.250000 0.558954 0.390234 Ho\n0.250000 0.472509 0.215807 Te\n0.750000 0.527491 0.784193 Te\n0.250000 0.972509 0.284193 Te\n0.750000 0.027491 0.715807 Te\n0.250000 0.373220 0.971639 Te\n0.750000 0.626780 0.028361 Te\n0.250000 0.873220 0.528361 Te\n0.750000 0.126780 0.471639 Te\n0.250000 0.295319 0.659682 Te\n0.750000 0.704681 0.340318 Te\n0.250000 0.795319 0.840318 Te\n0.750000 0.204681 0.159682 Te\n0.750000 0.410184 0.424056 Te\n0.250000 0.589816 0.575944 Te\n0.750000 0.910184 0.075944 Te\n0.250000 0.089816 0.924056 Te\n",
"nsites": 28,
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"density": 6.463370869086589,
"density_atomic": 0.027870984968490223,
"volume": 1004.629008686117,
"volume_molar": 21.60720464959664,
"formula_full": "Ba4 Ho8 Te16",
"formula_reduced": "Ba(HoTe2)2",
"formula_anonymous": "AB2C4",
"energy": -144.33427217000002,
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"updated_at": "2021-11-28T01:37:59.198000Z",
"spacegroup": 62
},
{
"id": "mp-1193583",
"created_at": "2022-09-04T14:44:25.210008Z",
"structure_string": "Ba4 Ho8 S16\n1.0\n4.039319 0.000000 0.000000\n0.000000 12.282854 0.000000\n0.000000 0.000000 14.525753\nBa Ho S\n4 8 16\ndirect\n0.250000 0.756273 0.339369 Ba\n0.250000 0.256273 0.160631 Ba\n0.750000 0.243727 0.660631 Ba\n0.750000 0.743727 0.839369 Ba\n0.250000 0.431447 0.391301 Ho\n0.250000 0.931447 0.108699 Ho\n0.750000 0.568553 0.608699 Ho\n0.750000 0.068553 0.891301 Ho\n0.250000 0.422250 0.898041 Ho\n0.250000 0.922250 0.601959 Ho\n0.750000 0.577750 0.101959 Ho\n0.750000 0.077750 0.398041 Ho\n0.250000 0.208108 0.837218 S\n0.250000 0.708108 0.662782 S\n0.750000 0.791892 0.162782 S\n0.750000 0.291892 0.337218 S\n0.250000 0.123901 0.522332 S\n0.250000 0.623901 0.977668 S\n0.750000 0.876099 0.477668 S\n0.750000 0.376099 0.022332 S\n0.250000 0.021593 0.282847 S\n0.250000 0.521593 0.217153 S\n0.750000 0.978407 0.717153 S\n0.750000 0.478407 0.782847 S\n0.250000 0.420531 0.576295 S\n0.250000 0.920531 0.923705 S\n0.750000 0.579469 0.423705 S\n0.750000 0.079469 0.076295 S\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ba-Ho-S",
"density": 5.487904814139871,
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"formula_full": "Ba4 Ho8 S16",
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"updated_at": "2021-11-28T01:36:38.415000Z",
"spacegroup": 62
},
{
"id": "mp-14323",
"created_at": "2022-09-04T14:40:38.816891Z",
"structure_string": "Ba3 Ho4 O9\n1.0\n8.689402 -3.063011 0.000000\n8.689402 3.063011 0.000000\n7.609692 0.000000 5.194260\nBa Ho O\n3 4 9\ndirect\n0.001607 0.001607 0.001607 Ba\n0.835993 0.835993 0.835993 Ba\n0.423888 0.423888 0.423888 Ba\n0.575043 0.575043 0.575043 Ho\n0.136513 0.136513 0.136513 Ho\n0.262249 0.262249 0.262249 Ho\n0.700114 0.700114 0.700114 Ho\n0.958437 0.544536 0.417845 O\n0.544536 0.417845 0.958437 O\n0.417845 0.958437 0.544536 O\n0.873307 0.406438 0.304423 O\n0.406438 0.304423 0.873307 O\n0.304423 0.873307 0.406438 O\n0.857821 0.977673 0.420211 O\n0.420211 0.857821 0.977673 O\n0.977673 0.420211 0.857821 O\n",
"nsites": 16,
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"elements": [
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"Ho",
"O"
],
"chemical_system": "Ba-Ho-O",
"density": 7.300998737282123,
"density_atomic": 0.05786658542670865,
"volume": 276.4980840327086,
"volume_molar": 10.4069398869705,
"formula_full": "Ba3 Ho4 O9",
"formula_reduced": "Ba3Ho4O9",
"formula_anonymous": "A3B4C9",
"energy": -125.94160051,
"energy_per_atom": -7.871350031875,
"energy_above_hull": null,
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"energy_uncorrected": -119.75860051,
"band_gap": 3.2565000000000004,
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"total_magnetization": 6.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.876000Z",
"spacegroup": 146
},
{
"id": "mp-1096879",
"created_at": "2022-09-04T14:46:05.401567Z",
"structure_string": "Ba1 Ho2 O4\n1.0\n3.192455 0.000000 0.000000\n0.000000 7.523399 1.946305\n0.000000 2.479353 6.237006\nBa Ho O\n1 2 4\ndirect\n0.250000 0.834582 0.735066 Ba\n0.750000 0.464974 0.468777 Ho\n0.750000 0.203620 0.002403 Ho\n0.250000 0.162065 0.748695 O\n0.250000 0.503160 0.723818 O\n0.250000 0.090814 0.262101 O\n0.250000 0.597384 0.208195 O\n",
"nsites": 7,
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"density": 6.563111792231181,
"density_atomic": 0.05208500924284621,
"volume": 134.39567548817203,
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"formula_full": "Ba1 Ho2 O4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:17.849000Z",
"spacegroup": 6
},
{
"id": "mp-17363",
"created_at": "2022-09-04T14:48:04.042001Z",
"structure_string": "Ba4 Ho8 O16\n1.0\n3.464566 0.000000 0.000000\n0.000000 10.477746 0.000000\n0.000000 0.000000 12.162237\nBa Ho O\n4 8 16\ndirect\n0.750000 0.746758 0.850945 Ba\n0.250000 0.253242 0.149055 Ba\n0.750000 0.246758 0.649055 Ba\n0.250000 0.753242 0.350945 Ba\n0.250000 0.422449 0.891129 Ho\n0.750000 0.577551 0.108871 Ho\n0.250000 0.922449 0.608871 Ho\n0.750000 0.077551 0.391129 Ho\n0.750000 0.073347 0.889251 Ho\n0.250000 0.926653 0.110749 Ho\n0.750000 0.573347 0.610749 Ho\n0.250000 0.426653 0.389251 Ho\n0.250000 0.430129 0.573941 O\n0.750000 0.569871 0.426059 O\n0.250000 0.930129 0.926059 O\n0.750000 0.069871 0.073941 O\n0.250000 0.518927 0.217227 O\n0.750000 0.481073 0.782773 O\n0.250000 0.018927 0.282773 O\n0.750000 0.981073 0.717227 O\n0.250000 0.114451 0.518068 O\n0.750000 0.885549 0.481932 O\n0.250000 0.614451 0.981932 O\n0.750000 0.385549 0.018068 O\n0.750000 0.290596 0.342675 O\n0.250000 0.709404 0.657325 O\n0.750000 0.790596 0.157325 O\n0.250000 0.209404 0.842675 O\n",
"nsites": 28,
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],
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"density": 7.991437741355569,
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"volume": 441.4994503713301,
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"formula_full": "Ba4 Ho8 O16",
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"updated_at": "2021-11-28T01:38:22.410000Z",
"spacegroup": 62
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{
"id": "mp-1214684",
"created_at": "2022-09-04T14:44:59.016038Z",
"structure_string": "Ba8 Ho4 Cl28\n1.0\n15.709076 0.000000 0.000000\n0.000000 6.902957 0.000000\n0.000000 0.126890 10.630719\nBa Ho Cl\n8 4 28\ndirect\n0.279821 0.235144 0.549164 Ba\n0.720179 0.764856 0.450836 Ba\n0.779821 0.764856 0.950836 Ba\n0.220179 0.235144 0.049164 Ba\n0.439104 0.765409 0.823643 Ba\n0.560896 0.234591 0.176357 Ba\n0.939104 0.234591 0.676357 Ba\n0.060896 0.765409 0.323643 Ba\n0.126811 0.716511 0.782071 Ho\n0.873189 0.283489 0.217929 Ho\n0.626811 0.283489 0.717929 Ho\n0.373189 0.716511 0.282071 Ho\n0.071022 0.371529 0.875686 Cl\n0.928978 0.628471 0.124314 Cl\n0.571022 0.628471 0.624314 Cl\n0.428978 0.371529 0.375686 Cl\n0.104992 0.986082 0.586547 Cl\n0.895008 0.013918 0.413453 Cl\n0.604992 0.013918 0.913453 Cl\n0.395008 0.986082 0.086547 Cl\n0.960602 0.793905 0.786931 Cl\n0.039398 0.206095 0.213069 Cl\n0.460602 0.206095 0.713069 Cl\n0.539398 0.793905 0.286931 Cl\n0.360394 0.790129 0.527299 Cl\n0.639606 0.209871 0.472701 Cl\n0.860394 0.209871 0.972701 Cl\n0.139606 0.790129 0.027299 Cl\n0.256829 0.987814 0.801766 Cl\n0.743171 0.012186 0.198234 Cl\n0.756829 0.012186 0.698234 Cl\n0.243171 0.987814 0.301766 Cl\n0.271735 0.501766 0.794507 Cl\n0.728265 0.498234 0.205493 Cl\n0.771735 0.498234 0.705493 Cl\n0.228265 0.501766 0.294507 Cl\n0.104533 0.500367 0.571720 Cl\n0.895467 0.499633 0.428280 Cl\n0.604533 0.499633 0.928280 Cl\n0.395467 0.500367 0.071720 Cl\n",
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"formula_full": "Ba8 Ho4 Cl28",
"formula_reduced": "Ba2HoCl7",
"formula_anonymous": "AB2C7",
"energy": -200.18469916,
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"updated_at": "2021-11-28T01:36:45.211000Z",
"spacegroup": 14
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{
"id": "mp-1096502",
"created_at": "2022-09-04T14:42:05.326170Z",
"structure_string": "Ba2 Hg1 Sb1\n1.0\n-6.800591 6.867817 9.496631\n6.800591 -6.867817 9.496631\n6.800591 6.867817 -9.496631\nBa Hg Sb\n2 1 1\ndirect\n0.224088 0.000000 0.224088 Ba\n0.775912 0.000000 0.775912 Ba\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 1774.1687507638553,
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"formula_full": "Ba2 Hg1 Sb1",
"formula_reduced": "Ba2HgSb",
"formula_anonymous": "ABC2",
"energy": -6.4025225,
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"updated_at": "2021-11-28T01:35:32.285000Z",
"spacegroup": 71
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{
"id": "mp-1093549",
"created_at": "2022-09-04T14:47:12.013538Z",
"structure_string": "Ba1 Hg2 Sb1\n1.0\n-5.880127 7.010871 9.789373\n5.880127 -7.010871 9.789373\n5.880127 7.010871 -9.789373\nBa Hg Sb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.228019 0.228019 Hg\n0.000000 0.771981 0.771981 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 1614.260240633615,
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"formula_full": "Ba1 Hg2 Sb1",
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"updated_at": "2021-11-28T01:37:59.673000Z",
"spacegroup": 71
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{
"id": "mp-28007",
"created_at": "2022-09-04T14:46:34.482095Z",
"structure_string": "Ba4 Hg4 S8\n1.0\n4.289056 0.000000 0.000000\n0.000000 7.459999 0.000000\n0.000000 0.000000 14.626304\nBa Hg S\n4 4 8\ndirect\n0.000000 0.003376 0.898402 Ba\n0.000000 0.679231 0.609586 Ba\n0.000000 0.503376 0.101598 Ba\n0.000000 0.179231 0.390414 Ba\n0.500000 0.665451 0.352465 Hg\n0.500000 0.165451 0.647535 Hg\n0.500000 0.999902 0.140776 Hg\n0.500000 0.499902 0.859224 Hg\n0.500000 0.388582 0.531281 S\n0.500000 0.888582 0.468719 S\n0.000000 0.891821 0.221556 S\n0.000000 0.391821 0.778444 S\n0.500000 0.399074 0.263238 S\n0.500000 0.728964 0.984243 S\n0.500000 0.228964 0.015757 S\n0.500000 0.899074 0.736762 S\n",
"nsites": 16,
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"formula_full": "Ba4 Hg4 S8",
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"spacegroup": 26
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{
"id": "mp-1194545",
"created_at": "2022-09-04T14:39:43.561399Z",
"structure_string": "Ba8 Hg4 S20\n1.0\n8.508016 0.000000 0.000000\n0.000000 8.832691 0.000000\n0.000000 0.000000 12.337398\nBa Hg S\n8 4 20\ndirect\n0.643305 0.506216 0.810835 Ba\n0.856695 0.993784 0.310835 Ba\n0.356695 0.006216 0.189165 Ba\n0.143305 0.493784 0.689165 Ba\n0.356695 0.493784 0.189165 Ba\n0.143305 0.006216 0.689165 Ba\n0.643305 0.993784 0.810835 Ba\n0.856695 0.506216 0.310835 Ba\n0.011989 0.750000 0.008744 Hg\n0.488011 0.750000 0.508744 Hg\n0.988011 0.250000 0.991256 Hg\n0.511989 0.250000 0.491256 Hg\n0.569628 0.750000 0.027568 S\n0.930372 0.750000 0.527568 S\n0.430372 0.250000 0.972432 S\n0.069628 0.250000 0.472432 S\n0.090782 0.750000 0.194195 S\n0.409218 0.750000 0.694195 S\n0.909218 0.250000 0.805805 S\n0.590782 0.250000 0.305805 S\n0.943060 0.750000 0.822293 S\n0.556940 0.750000 0.322293 S\n0.056940 0.250000 0.177707 S\n0.443060 0.250000 0.677707 S\n0.693045 0.553475 0.067103 S\n0.806955 0.946525 0.567103 S\n0.306955 0.053475 0.932897 S\n0.193045 0.446525 0.432897 S\n0.306955 0.446525 0.932897 S\n0.193045 0.053475 0.432897 S\n0.693045 0.946525 0.067103 S\n0.806955 0.553475 0.567103 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S",
"density": 4.553306491543818,
"density_atomic": 0.03451477668039142,
"volume": 927.1391293161656,
"volume_molar": 17.4480073151431,
"formula_full": "Ba8 Hg4 S20",
"formula_reduced": "Ba2HgS5",
"formula_anonymous": "AB2C5",
"energy": -145.63849358000002,
"energy_per_atom": -4.5512029243750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.57849358,
"band_gap": 1.6693000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.396000Z",
"spacegroup": 62
},
{
"id": "mp-18008",
"created_at": "2022-09-04T14:39:18.138051Z",
"structure_string": "Ba8 Hg4 S12\n1.0\n4.408637 0.000000 0.000000\n0.000000 9.068369 0.000000\n0.000000 0.000000 17.537967\nBa Hg S\n8 4 12\ndirect\n0.250000 0.759943 0.539340 Ba\n0.250000 0.922155 0.283849 Ba\n0.750000 0.577845 0.783849 Ba\n0.250000 0.422155 0.216151 Ba\n0.250000 0.259943 0.960660 Ba\n0.750000 0.740057 0.039340 Ba\n0.750000 0.240057 0.460660 Ba\n0.750000 0.077845 0.716151 Ba\n0.750000 0.123800 0.133027 Hg\n0.250000 0.876200 0.866973 Hg\n0.750000 0.623800 0.366973 Hg\n0.250000 0.376200 0.633027 Hg\n0.250000 0.314529 0.777712 S\n0.750000 0.685471 0.222288 S\n0.250000 0.814529 0.722288 S\n0.750000 0.185471 0.277712 S\n0.250000 0.483485 0.403758 S\n0.750000 0.516515 0.596242 S\n0.250000 0.983485 0.096242 S\n0.750000 0.016515 0.903758 S\n0.250000 0.117563 0.571750 S\n0.750000 0.382437 0.071750 S\n0.250000 0.617563 0.928250 S\n0.750000 0.882437 0.428250 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S",
"density": 5.4133510621431915,
"density_atomic": 0.03422933550995398,
"volume": 701.1529625814891,
"volume_molar": 17.593507645653084,
"formula_full": "Ba8 Hg4 S12",
"formula_reduced": "Ba2HgS3",
"formula_anonymous": "AB2C3",
"energy": -107.01886736999998,
"energy_per_atom": -4.4591194737499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.98286736999998,
"band_gap": 1.3589999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.757000Z",
"spacegroup": 62
}
]
}