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{
"id": "mp-505247",
"created_at": "2022-09-04T14:46:59.189827Z",
"structure_string": "Na2 Co6 As6 H4 O24\n1.0\n6.247769 6.091824 0.000000\n-6.247769 6.091824 0.000000\n0.000000 2.717132 6.354534\nNa Co As H O\n2 6 6 4 24\ndirect\n0.995579 0.004421 0.750000 Na\n0.004421 0.995579 0.250000 Na\n0.722196 0.277804 0.250000 Co\n0.277804 0.722196 0.750000 Co\n0.044823 0.369373 0.385225 Co\n0.630627 0.955177 0.114775 Co\n0.955177 0.630627 0.614775 Co\n0.369373 0.044823 0.885225 Co\n0.314556 0.685444 0.250000 As\n0.685444 0.314556 0.750000 As\n0.895759 0.667228 0.111557 As\n0.332772 0.104241 0.388443 As\n0.104241 0.332772 0.888443 As\n0.667228 0.895759 0.611557 As\n0.617804 0.608868 0.196020 H\n0.391132 0.382196 0.303980 H\n0.382196 0.391132 0.803980 H\n0.608868 0.617804 0.696020 H\n0.798119 0.272161 0.524866 O\n0.727839 0.201881 0.975134 O\n0.201881 0.727839 0.475134 O\n0.272161 0.798119 0.024866 O\n0.280965 0.484082 0.272577 O\n0.515918 0.719035 0.227423 O\n0.719035 0.515918 0.727423 O\n0.484082 0.280965 0.772577 O\n0.974683 0.330608 0.128015 O\n0.669392 0.025317 0.371985 O\n0.025317 0.669392 0.871985 O\n0.330608 0.974683 0.628015 O\n0.462503 0.279086 0.334556 O\n0.720914 0.537497 0.165444 O\n0.537497 0.720914 0.665444 O\n0.279086 0.462503 0.834556 O\n0.978093 0.601361 0.313864 O\n0.398639 0.021907 0.186136 O\n0.021907 0.398639 0.686136 O\n0.601361 0.978093 0.813864 O\n0.140851 0.151100 0.406968 O\n0.848900 0.859149 0.093032 O\n0.859149 0.848900 0.593032 O\n0.151100 0.140851 0.906968 O\n",
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"volume_molar": 6.935657314855768,
"formula_full": "Na2 Co6 As6 H4 O24",
"formula_reduced": "NaCo3As3(HO6)2",
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"energy": -273.72457022,
"energy_per_atom": -6.517251671904761,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:50.344000Z",
"spacegroup": 15
},
{
"id": "mp-1026813",
"created_at": "2022-09-04T14:46:59.193148Z",
"structure_string": "Ba1 Ce1 Mg14\n1.0\n6.833691 -0.000000 0.000000\n-3.416846 5.918153 -0.000000\n0.000000 -0.000000 10.601660\nBa Ce Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 Ce\n0.171551 0.835775 0.125000 Mg\n0.183690 0.841844 0.625000 Mg\n0.664225 0.328449 0.125000 Mg\n0.658156 0.316310 0.625000 Mg\n0.664225 0.835775 0.125000 Mg\n0.658156 0.841844 0.625000 Mg\n0.342454 0.157546 0.365547 Mg\n0.342454 0.157546 0.884453 Mg\n0.342454 0.684908 0.365547 Mg\n0.342454 0.684908 0.884453 Mg\n0.815092 0.157546 0.365547 Mg\n0.815092 0.157546 0.884453 Mg\n0.833333 0.666667 0.374025 Mg\n0.833333 0.666667 0.875975 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ce",
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],
"chemical_system": "Ba-Ce-Mg",
"density": 2.392326443209055,
"density_atomic": 0.03731681629456736,
"volume": 428.76112135882573,
"volume_molar": 16.13787390773932,
"formula_full": "Ba1 Ce1 Mg14",
"formula_reduced": "BaCeMg14",
"formula_anonymous": "ABC14",
"energy": -28.8625274,
"energy_per_atom": -1.8039079625,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:49.005000Z",
"spacegroup": 187
},
{
"id": "mp-773098",
"created_at": "2022-09-04T14:46:59.204333Z",
"structure_string": "Li4 Mn3 V1 O8\n1.0\n5.203860 -3.007641 0.000000\n5.203860 3.007641 0.000000\n3.465554 0.000000 4.910804\nLi Mn V O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 V\n0.260949 0.260949 0.260949 O\n0.258161 0.733273 0.782151 O\n0.782151 0.258161 0.733273 O\n0.739051 0.739051 0.739051 O\n0.733273 0.782151 0.258161 O\n0.741839 0.266727 0.217849 O\n0.217849 0.741839 0.266727 O\n0.266727 0.217849 0.741839 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"V",
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],
"chemical_system": "Li-Mn-O-V",
"density": 4.013202374541105,
"density_atomic": 0.10408443412475733,
"volume": 153.72135261668555,
"volume_molar": 5.785822645470467,
"formula_full": "Li4 Mn3 V1 O8",
"formula_reduced": "Li4Mn3VO8",
"formula_anonymous": "AB3C4D8",
"energy": -118.18385217,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:48.506000Z",
"spacegroup": 148
},
{
"id": "mp-553997",
"created_at": "2022-09-04T14:46:59.205374Z",
"structure_string": "Na4 Mn2 P10 O30\n1.0\n13.742569 0.000000 0.000000\n0.000000 5.297948 0.000000\n0.000000 2.023266 8.683911\nNa Mn P O\n4 2 10 30\ndirect\n0.110097 0.925447 0.127746 Na\n0.389903 0.925447 0.127746 Na\n0.889903 0.074553 0.872254 Na\n0.610097 0.074553 0.872254 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.750000 0.541101 0.996339 P\n0.859700 0.983000 0.486854 P\n0.579076 0.345395 0.191892 P\n0.140300 0.017000 0.513146 P\n0.079076 0.654605 0.808108 P\n0.250000 0.458899 0.003661 P\n0.920924 0.345395 0.191892 P\n0.359700 0.017000 0.513146 P\n0.640300 0.983000 0.486854 P\n0.420924 0.654605 0.808108 P\n0.144672 0.863254 0.688648 O\n0.659079 0.552833 0.115172 O\n0.986740 0.487198 0.284085 O\n0.644672 0.136746 0.311352 O\n0.340921 0.447167 0.884828 O\n0.030695 0.786786 0.918091 O\n0.013260 0.512802 0.715915 O\n0.078724 0.878279 0.417940 O\n0.578724 0.121721 0.582060 O\n0.621245 0.698683 0.492533 O\n0.121245 0.301317 0.507467 O\n0.250000 0.712258 0.050023 O\n0.969305 0.213214 0.081909 O\n0.355328 0.863254 0.688648 O\n0.378755 0.301317 0.507467 O\n0.878755 0.698683 0.492533 O\n0.250000 0.206223 0.118114 O\n0.159079 0.447167 0.884828 O\n0.421276 0.878279 0.417940 O\n0.469305 0.786786 0.918091 O\n0.530695 0.213214 0.081909 O\n0.750000 0.793777 0.881886 O\n0.486740 0.512802 0.715915 O\n0.250000 0.996773 0.459173 O\n0.921276 0.121721 0.582060 O\n0.855328 0.136746 0.311352 O\n0.513260 0.487198 0.284085 O\n0.840921 0.552833 0.115172 O\n0.750000 0.287742 0.949977 O\n0.750000 0.003227 0.540827 O\n",
"nsites": 46,
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"elements": [
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"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 2.604202981350949,
"density_atomic": 0.07275567099270362,
"volume": 632.2531202359904,
"volume_molar": 8.277211491326824,
"formula_full": "Na4 Mn2 P10 O30",
"formula_reduced": "Na2Mn(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -344.95299591,
"energy_per_atom": -7.498978171956522,
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"updated_at": "2021-11-28T01:37:44.908000Z",
"spacegroup": 11
},
{
"id": "mp-1111178",
"created_at": "2022-09-04T14:46:59.215785Z",
"structure_string": "K3 As1 I6\n1.0\n0.000000 6.220030 6.220030\n6.220030 0.000000 6.220030\n6.220030 6.220030 0.000000\nK As I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.769248 0.230752 0.230752 I\n0.230752 0.230752 0.769248 I\n0.230752 0.769248 0.769248 I\n0.230752 0.769248 0.230752 I\n0.769248 0.230752 0.769248 I\n0.769248 0.769248 0.230752 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"As",
"I"
],
"chemical_system": "As-I-K",
"density": 3.290240431096571,
"density_atomic": 0.020777465328603178,
"volume": 481.2906599455881,
"volume_molar": 28.98400100665626,
"formula_full": "K3 As1 I6",
"formula_reduced": "K3AsI6",
"formula_anonymous": "AB3C6",
"energy": -28.11689058,
"energy_per_atom": -2.811689058,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:45.451000Z",
"spacegroup": 225
},
{
"id": "mp-631586",
"created_at": "2022-09-04T14:46:59.287452Z",
"structure_string": "B2 Ir1 Cl1\n1.0\n0.000000 2.850219 2.850219\n2.850219 0.000000 2.850219\n2.850219 2.850219 0.000000\nB Ir Cl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.939078500536343,
"density_atomic": 0.08637644050113588,
"volume": 46.30892378515411,
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"formula_full": "B2 Ir1 Cl1",
"formula_reduced": "B2IrCl",
"formula_anonymous": "ABC2",
"energy": -16.97546807,
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"updated_at": "2021-11-28T01:37:47.154000Z",
"spacegroup": 225
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{
"id": "mp-23333",
"created_at": "2022-09-04T14:46:59.201418Z",
"structure_string": "Hg12 Cl16 O4\n1.0\n9.537255 0.000000 0.000000\n0.000000 9.537255 0.000000\n0.000000 0.000000 9.537255\nHg Cl O\n12 16 4\ndirect\n0.269413 0.819107 0.017589 Hg\n0.769413 0.680893 0.982411 Hg\n0.730587 0.319107 0.482411 Hg\n0.680893 0.982411 0.769413 Hg\n0.482411 0.730587 0.319107 Hg\n0.982411 0.769413 0.680893 Hg\n0.819107 0.017589 0.269413 Hg\n0.017589 0.269413 0.819107 Hg\n0.319107 0.482411 0.730587 Hg\n0.180893 0.517589 0.230587 Hg\n0.517589 0.230587 0.180893 Hg\n0.230587 0.180893 0.517589 Hg\n0.194744 0.970333 0.839954 Cl\n0.694744 0.529667 0.160046 Cl\n0.805256 0.470333 0.660046 Cl\n0.529667 0.160046 0.694744 Cl\n0.660046 0.805256 0.470333 Cl\n0.160046 0.694744 0.529667 Cl\n0.970333 0.839954 0.194744 Cl\n0.839954 0.194744 0.970333 Cl\n0.570463 0.929537 0.070463 Cl\n0.429537 0.429537 0.429537 Cl\n0.070463 0.570463 0.929537 Cl\n0.929537 0.070463 0.570463 Cl\n0.305256 0.029667 0.339954 Cl\n0.339954 0.305256 0.029667 Cl\n0.029667 0.339954 0.305256 Cl\n0.470333 0.660046 0.805256 Cl\n0.821464 0.821464 0.821464 O\n0.178536 0.321464 0.678536 O\n0.321464 0.678536 0.178536 O\n0.678536 0.178536 0.321464 O\n",
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"volume": 867.5013991057318,
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"formula_full": "Hg12 Cl16 O4",
"formula_reduced": "Hg3Cl4O",
"formula_anonymous": "AB3C4",
"energy": -82.49204259,
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"updated_at": "2021-11-28T01:37:44.297000Z",
"spacegroup": 198
},
{
"id": "mp-1183035",
"created_at": "2022-09-04T14:46:59.212322Z",
"structure_string": "Al1 Mo4 S8\n1.0\n5.447680 5.314340 11.719348\n-2.671602 4.417360 5.646923\n-3.914650 -6.054217 -3.765682\nAl Mo S\n1 4 8\ndirect\n0.082455 0.728989 0.000000 Al\n0.885545 0.281217 0.000000 Mo\n0.160638 0.999826 0.000000 Mo\n0.631813 0.042839 0.497912 Mo\n0.133901 0.042839 0.502088 Mo\n0.288503 0.587160 0.000000 S\n0.769604 0.160094 0.000000 S\n0.250867 0.100957 0.447788 S\n0.803078 0.100957 0.552212 S\n0.292373 0.077348 0.000000 S\n0.742849 0.675030 0.000000 S\n0.249842 0.628373 0.433309 S\n0.816533 0.628373 0.566691 S\n",
"nsites": 13,
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"elements": [
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"Mo",
"S"
],
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"density": 3.4964908150876255,
"density_atomic": 0.041023296319084246,
"volume": 316.89311114554033,
"volume_molar": 14.67980708609822,
"formula_full": "Al1 Mo4 S8",
"formula_reduced": "Al(MoS2)4",
"formula_anonymous": "AB4C8",
"energy": -87.20019359,
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"spacegroup": 8
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{
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