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{
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"results": [
{
"id": "mp-568621",
"created_at": "2022-09-04T14:46:32.272937Z",
"structure_string": "Mg16 B2 Rh8\n1.0\n0.000000 6.120153 6.120153\n6.120153 0.000000 6.120153\n6.120153 6.120153 0.000000\nMg B Rh\n16 2 8\ndirect\n0.949379 0.949379 0.550621 Mg\n0.300621 0.699379 0.300621 Mg\n0.699379 0.300621 0.699379 Mg\n0.300621 0.300621 0.699379 Mg\n0.699379 0.300621 0.300621 Mg\n0.699379 0.699379 0.300621 Mg\n0.125000 0.125000 0.625000 Mg\n0.949379 0.550621 0.550621 Mg\n0.550621 0.949379 0.949379 Mg\n0.550621 0.949379 0.550621 Mg\n0.125000 0.625000 0.125000 Mg\n0.550621 0.550621 0.949379 Mg\n0.949379 0.550621 0.949379 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.300621 0.699379 0.699379 Mg\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 B\n0.904209 0.904209 0.904209 Rh\n0.904209 0.287374 0.904209 Rh\n0.287374 0.904209 0.904209 Rh\n0.345791 0.345791 0.962626 Rh\n0.962626 0.345791 0.345791 Rh\n0.904209 0.904209 0.287374 Rh\n0.345791 0.962626 0.345791 Rh\n0.345791 0.345791 0.345791 Rh\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"B",
"Rh"
],
"chemical_system": "B-Mg-Rh",
"density": 4.468461509078224,
"density_atomic": 0.056709590883202286,
"volume": 458.4762399987857,
"volume_molar": 10.619263278416266,
"formula_full": "Mg16 B2 Rh8",
"formula_reduced": "Mg8BRh4",
"formula_anonymous": "AB4C8",
"energy": -109.20287535,
"energy_per_atom": -4.200110590384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.20287535,
"band_gap": 0.0,
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"total_magnetization": 0.0003571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.952000Z",
"spacegroup": 227
},
{
"id": "mp-561545",
"created_at": "2022-09-04T14:46:36.665096Z",
"structure_string": "Sn16 P8 O36\n1.0\n9.701381 0.000000 0.000000\n0.000000 7.524123 0.000000\n0.000000 5.265292 13.966037\nSn P O\n16 8 36\ndirect\n0.979995 0.346992 0.382530 Sn\n0.837859 0.643591 0.905891 Sn\n0.120656 0.832296 0.171813 Sn\n0.162141 0.356409 0.094109 Sn\n0.520005 0.346992 0.882530 Sn\n0.479995 0.653008 0.117470 Sn\n0.337859 0.356409 0.594109 Sn\n0.179232 0.900673 0.896452 Sn\n0.879344 0.167704 0.828187 Sn\n0.820768 0.099327 0.103548 Sn\n0.379344 0.832296 0.671813 Sn\n0.620656 0.167704 0.328187 Sn\n0.662141 0.643591 0.405891 Sn\n0.679232 0.099327 0.603548 Sn\n0.020005 0.653008 0.617470 Sn\n0.320768 0.900673 0.396452 Sn\n0.573378 0.926320 0.840242 P\n0.073378 0.073680 0.659758 P\n0.926622 0.926320 0.340242 P\n0.338569 0.408256 0.352693 P\n0.426622 0.073680 0.159758 P\n0.161431 0.408256 0.852693 P\n0.661431 0.591744 0.647307 P\n0.838569 0.591744 0.147307 P\n0.476609 0.795063 0.808220 O\n0.023391 0.795063 0.308220 O\n0.976609 0.204937 0.691780 O\n0.183817 0.425399 0.328638 O\n0.683817 0.574601 0.171362 O\n0.686928 0.018389 0.760675 O\n0.111400 0.197778 0.876128 O\n0.888600 0.802222 0.123872 O\n0.816183 0.574601 0.671362 O\n0.014576 0.079245 0.360296 O\n0.372388 0.471387 0.439257 O\n0.627612 0.528613 0.560743 O\n0.872388 0.528613 0.060743 O\n0.514576 0.920755 0.139704 O\n0.985424 0.920755 0.639704 O\n0.655805 0.807288 0.930962 O\n0.424057 0.537402 0.267894 O\n0.075943 0.537402 0.767894 O\n0.127612 0.471387 0.939257 O\n0.313072 0.981611 0.239325 O\n0.813072 0.018389 0.260675 O\n0.186928 0.981611 0.739325 O\n0.316183 0.425399 0.828638 O\n0.344195 0.192712 0.069038 O\n0.155805 0.192712 0.569038 O\n0.538987 0.886042 0.385978 O\n0.523391 0.204937 0.191780 O\n0.844195 0.807288 0.430962 O\n0.575943 0.462598 0.732106 O\n0.961013 0.886042 0.885978 O\n0.924057 0.462598 0.232106 O\n0.388600 0.197778 0.376128 O\n0.485424 0.079245 0.860296 O\n0.611400 0.802222 0.623872 O\n0.038987 0.113958 0.114022 O\n0.461013 0.113958 0.614022 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 4.435622692354172,
"density_atomic": 0.05885571156867968,
"volume": 1019.4422665332155,
"volume_molar": 10.23204137626077,
"formula_full": "Sn16 P8 O36",
"formula_reduced": "Sn4P2O9",
"formula_anonymous": "A2B4C9",
"energy": -417.8984911600001,
"energy_per_atom": -6.964974852666669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.16649116,
"band_gap": 2.9492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.137000Z",
"spacegroup": 14
},
{
"id": "mp-642803",
"created_at": "2022-09-04T14:46:40.592062Z",
"structure_string": "Zr4 H2 Br4\n1.0\n1.766747 10.224067 0.000000\n-1.766747 10.224067 0.000000\n0.000000 1.039708 5.885030\nZr H Br\n4 2 4\ndirect\n0.186789 0.186789 0.048960 Zr\n0.813211 0.813211 0.951040 Zr\n0.315605 0.315605 0.450317 Zr\n0.684395 0.684395 0.549683 Zr\n0.218107 0.218107 0.382240 H\n0.781893 0.781893 0.617760 H\n0.092805 0.092805 0.773051 Br\n0.907195 0.907195 0.226949 Br\n0.409379 0.409379 0.725815 Br\n0.590621 0.590621 0.274185 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"H",
"Br"
],
"chemical_system": "Br-H-Zr",
"density": 5.3620461809338185,
"density_atomic": 0.047035230199774215,
"volume": 212.60659206995874,
"volume_molar": 12.803468239491913,
"formula_full": "Zr4 H2 Br4",
"formula_reduced": "Zr2HBr2",
"formula_anonymous": "AB2C2",
"energy": -59.24942856,
"energy_per_atom": -5.9249428559999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.75542856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.332000Z",
"spacegroup": 12
},
{
"id": "mp-849787",
"created_at": "2022-09-04T14:46:51.976110Z",
"structure_string": "K8 Mn4 P16 H32 O64\n1.0\n9.881161 0.000000 0.000000\n0.000000 11.318257 0.000000\n0.000000 0.000000 13.480641\nK Mn P H O\n8 4 16 32 64\ndirect\n0.055773 0.750000 0.602133 K\n0.247176 0.750000 0.132296 K\n0.252824 0.250000 0.632296 K\n0.444227 0.250000 0.102133 K\n0.555773 0.750000 0.897867 K\n0.747176 0.750000 0.367704 K\n0.752824 0.250000 0.867704 K\n0.944227 0.250000 0.397867 K\n0.166076 0.750000 0.861760 Mn\n0.333924 0.250000 0.361760 Mn\n0.666076 0.750000 0.638240 Mn\n0.833924 0.250000 0.138240 Mn\n0.058130 0.018630 0.776919 P\n0.058130 0.481370 0.776919 P\n0.247537 0.517592 0.443052 P\n0.247537 0.982408 0.443052 P\n0.252463 0.017592 0.943052 P\n0.252463 0.482408 0.943052 P\n0.441870 0.518630 0.276919 P\n0.441870 0.981370 0.276919 P\n0.558130 0.018630 0.723081 P\n0.558130 0.481370 0.723081 P\n0.747537 0.517592 0.056948 P\n0.747537 0.982408 0.056948 P\n0.752463 0.017592 0.556948 P\n0.752463 0.482408 0.556948 P\n0.941870 0.981370 0.223081 P\n0.941870 0.518630 0.223081 P\n0.041618 0.179783 0.013623 H\n0.041618 0.320217 0.013623 H\n0.041131 0.582290 0.398424 H\n0.041131 0.917710 0.398424 H\n0.100412 0.519909 0.106227 H\n0.100412 0.980091 0.106227 H\n0.134487 0.317770 0.217323 H\n0.134487 0.182230 0.217323 H\n0.365513 0.682230 0.717323 H\n0.365513 0.817770 0.717323 H\n0.399588 0.019909 0.606227 H\n0.399588 0.480091 0.606227 H\n0.458869 0.082290 0.898424 H\n0.458869 0.417710 0.898424 H\n0.458382 0.679783 0.513623 H\n0.458382 0.820217 0.513623 H\n0.541618 0.179783 0.486377 H\n0.541618 0.320217 0.486377 H\n0.541130 0.582290 0.101576 H\n0.541130 0.917710 0.101576 H\n0.600412 0.519909 0.393773 H\n0.600412 0.980091 0.393773 H\n0.634487 0.182230 0.282677 H\n0.634487 0.317770 0.282677 H\n0.865513 0.682230 0.782677 H\n0.865513 0.817770 0.782677 H\n0.899588 0.019909 0.893773 H\n0.899588 0.480091 0.893773 H\n0.958870 0.082290 0.601576 H\n0.958870 0.417710 0.601576 H\n0.958382 0.679783 0.986377 H\n0.958382 0.820217 0.986377 H\n0.018759 0.750000 0.984307 O\n0.050159 0.616015 0.779920 O\n0.050159 0.883985 0.779920 O\n0.065894 0.571690 0.164676 O\n0.065894 0.928310 0.164676 O\n0.069918 0.075835 0.676249 O\n0.069918 0.424165 0.676249 O\n0.115635 0.593954 0.452511 O\n0.115635 0.906046 0.452511 O\n0.153636 0.055689 0.023193 O\n0.153636 0.444311 0.023193 O\n0.196333 0.250000 0.225404 O\n0.192775 0.061554 0.836111 O\n0.192775 0.438446 0.836111 O\n0.217024 0.113858 0.436225 O\n0.217024 0.386142 0.436225 O\n0.282976 0.613858 0.936225 O\n0.282976 0.886142 0.936225 O\n0.307225 0.561554 0.336111 O\n0.307225 0.938446 0.336111 O\n0.303667 0.750000 0.725404 O\n0.346364 0.555689 0.523193 O\n0.346364 0.944311 0.523193 O\n0.384365 0.093954 0.952511 O\n0.384365 0.406046 0.952511 O\n0.430082 0.575835 0.176249 O\n0.430082 0.924165 0.176249 O\n0.434106 0.428310 0.664676 O\n0.434106 0.071690 0.664676 O\n0.449841 0.116015 0.279920 O\n0.449841 0.383985 0.279920 O\n0.481241 0.250000 0.484307 O\n0.518759 0.750000 0.515693 O\n0.550159 0.616015 0.720080 O\n0.550159 0.883985 0.720080 O\n0.565894 0.571690 0.335324 O\n0.565894 0.928310 0.335324 O\n0.569918 0.075835 0.823751 O\n0.569918 0.424165 0.823751 O\n0.615635 0.593954 0.047489 O\n0.615635 0.906046 0.047489 O\n0.653636 0.055689 0.476807 O\n0.653636 0.444311 0.476807 O\n0.696333 0.250000 0.274596 O\n0.692775 0.061554 0.663889 O\n0.692775 0.438446 0.663889 O\n0.717024 0.113858 0.063775 O\n0.717024 0.386142 0.063775 O\n0.782976 0.613858 0.563775 O\n0.782976 0.886142 0.563775 O\n0.807225 0.561554 0.163889 O\n0.807225 0.938446 0.163889 O\n0.803667 0.750000 0.774596 O\n0.846364 0.555689 0.976807 O\n0.846364 0.944311 0.976807 O\n0.884365 0.093954 0.547489 O\n0.884365 0.406046 0.547489 O\n0.930082 0.575835 0.323751 O\n0.930082 0.924165 0.323751 O\n0.934106 0.071690 0.835324 O\n0.934106 0.428310 0.835324 O\n0.949841 0.116015 0.220080 O\n0.949841 0.383985 0.220080 O\n0.981241 0.250000 0.015693 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.2957174459065377,
"density_atomic": 0.08224767219568087,
"volume": 1507.6414528180617,
"volume_molar": 7.321958906839732,
"formula_full": "K8 Mn4 P16 H32 O64",
"formula_reduced": "K2MnP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -822.76090808,
"energy_per_atom": -6.635168613548387,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -772.12090808,
"band_gap": 5.439500000000001,
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"total_magnetization": 20.2893107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.802000Z",
"spacegroup": 62
},
{
"id": "mp-559311",
"created_at": "2022-09-04T14:46:29.391849Z",
"structure_string": "Rb8 Mn8 V8 O32\n1.0\n5.754227 -9.966613 0.000000\n5.754227 9.966613 0.000000\n0.000000 0.000000 9.208440\nRb Mn V O\n8 8 8 32\ndirect\n0.000000 0.000000 0.386207 Rb\n0.000000 0.000000 0.886207 Rb\n0.472525 0.517354 0.400535 Rb\n0.955171 0.472525 0.900535 Rb\n0.482646 0.955171 0.400535 Rb\n0.527475 0.482646 0.900535 Rb\n0.044829 0.527475 0.400535 Rb\n0.517354 0.044829 0.900535 Rb\n0.835036 0.164246 0.203580 Mn\n0.835754 0.670790 0.203580 Mn\n0.670790 0.835036 0.703580 Mn\n0.164246 0.329210 0.703580 Mn\n0.666667 0.333333 0.567933 Mn\n0.329210 0.164964 0.203580 Mn\n0.333333 0.666667 0.067933 Mn\n0.164964 0.835754 0.703580 Mn\n0.172665 0.840187 0.095241 V\n0.827335 0.159813 0.595241 V\n0.332478 0.172665 0.595241 V\n0.667522 0.827335 0.095241 V\n0.666667 0.333333 0.159558 V\n0.159813 0.332478 0.095241 V\n0.333333 0.666667 0.659558 V\n0.840187 0.667522 0.595241 V\n0.232159 0.503989 0.591884 O\n0.307417 0.484058 0.133945 O\n0.818796 0.806060 0.621944 O\n0.503989 0.271830 0.091884 O\n0.012736 0.818796 0.121944 O\n0.667186 0.781026 0.915060 O\n0.289207 0.971089 0.204220 O\n0.271830 0.767841 0.591884 O\n0.728170 0.232159 0.091884 O\n0.823359 0.307417 0.633945 O\n0.666667 0.333333 0.346678 O\n0.781026 0.113839 0.415060 O\n0.028911 0.318118 0.204220 O\n0.333333 0.666667 0.846678 O\n0.886161 0.667186 0.415060 O\n0.318118 0.289207 0.704220 O\n0.484058 0.176641 0.633945 O\n0.332814 0.218974 0.415060 O\n0.218974 0.886161 0.915060 O\n0.767841 0.496011 0.091884 O\n0.681882 0.710793 0.204220 O\n0.515942 0.823359 0.133945 O\n0.987264 0.181204 0.621944 O\n0.806060 0.987264 0.121944 O\n0.496011 0.728170 0.591884 O\n0.181204 0.193940 0.121944 O\n0.710793 0.028911 0.704220 O\n0.971089 0.681882 0.704220 O\n0.692583 0.515942 0.633945 O\n0.113839 0.332814 0.915060 O\n0.193940 0.012736 0.621944 O\n0.176641 0.692583 0.133945 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-Rb-V",
"density": 3.2115575230790223,
"density_atomic": 0.05301971428747777,
"volume": 1056.2108972591373,
"volume_molar": 11.358304813465042,
"formula_full": "Rb8 Mn8 V8 O32",
"formula_reduced": "RbMnVO4",
"formula_anonymous": "ABCD4",
"energy": -443.25123225,
"energy_per_atom": -7.9152005758928565,
"energy_above_hull": null,
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"energy_uncorrected": -394.32323225,
"band_gap": 2.7323,
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"updated_at": "2021-11-28T01:37:40.977000Z",
"spacegroup": 173
},
{
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