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{
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"results": [
{
"id": "mp-1204297",
"created_at": "2022-09-04T14:43:22.245562Z",
"structure_string": "K16 Bi8 Br40 O16\n1.0\n8.560538 0.000000 0.000000\n0.000000 14.065132 0.000000\n0.000000 0.000000 21.369251\nK Bi Br O\n16 8 40 16\ndirect\n0.989522 0.348624 0.750000 K\n0.489522 0.151376 0.750000 K\n0.010478 0.651376 0.250000 K\n0.510478 0.848624 0.250000 K\n0.824616 0.656868 0.750000 K\n0.324616 0.843132 0.750000 K\n0.175384 0.343132 0.250000 K\n0.675384 0.156868 0.250000 K\n0.040652 0.303546 0.520634 K\n0.540652 0.196454 0.979366 K\n0.959348 0.696454 0.020634 K\n0.459348 0.803546 0.479366 K\n0.959348 0.696454 0.479366 K\n0.459348 0.803546 0.020634 K\n0.040652 0.303546 0.979366 K\n0.540652 0.196454 0.520634 K\n0.902637 0.014321 0.641403 Bi\n0.402637 0.485679 0.858597 Bi\n0.097363 0.985679 0.141403 Bi\n0.597363 0.514321 0.358597 Bi\n0.097363 0.985679 0.358597 Bi\n0.597363 0.514321 0.141403 Bi\n0.902637 0.014321 0.858597 Bi\n0.402637 0.485679 0.641403 Bi\n0.617650 0.972748 0.577180 Br\n0.117650 0.527252 0.922820 Br\n0.382350 0.027252 0.077180 Br\n0.882350 0.472748 0.422820 Br\n0.382350 0.027252 0.422820 Br\n0.882350 0.472748 0.077180 Br\n0.617650 0.972748 0.922820 Br\n0.117650 0.527252 0.577180 Br\n0.121494 0.071873 0.558454 Br\n0.621494 0.428127 0.941546 Br\n0.878506 0.928127 0.058454 Br\n0.378506 0.571873 0.441546 Br\n0.878506 0.928127 0.441546 Br\n0.378506 0.571873 0.058454 Br\n0.121494 0.071873 0.941546 Br\n0.621494 0.428127 0.558454 Br\n0.790002 0.202794 0.650884 Br\n0.290002 0.297206 0.849116 Br\n0.209998 0.797206 0.150884 Br\n0.709998 0.702794 0.349116 Br\n0.209998 0.797206 0.349116 Br\n0.709998 0.702794 0.150884 Br\n0.790002 0.202794 0.849116 Br\n0.290002 0.297206 0.650884 Br\n0.023074 0.814576 0.632901 Br\n0.523074 0.685424 0.867099 Br\n0.976926 0.185424 0.132901 Br\n0.476926 0.314576 0.367099 Br\n0.976926 0.185424 0.367099 Br\n0.476926 0.314576 0.132901 Br\n0.023074 0.814576 0.867099 Br\n0.523074 0.685424 0.632901 Br\n0.699190 0.934411 0.750000 Br\n0.199190 0.565589 0.750000 Br\n0.300810 0.065589 0.250000 Br\n0.800810 0.434411 0.250000 Br\n0.111410 0.052384 0.750000 Br\n0.611410 0.447616 0.750000 Br\n0.888590 0.947616 0.250000 Br\n0.388590 0.552384 0.250000 Br\n0.966206 0.513009 0.676777 O\n0.466206 0.986991 0.823223 O\n0.033794 0.486991 0.176777 O\n0.533794 0.013009 0.323223 O\n0.033794 0.486991 0.323223 O\n0.533794 0.013009 0.176777 O\n0.966206 0.513009 0.823223 O\n0.466206 0.986991 0.676777 O\n0.682302 0.702784 0.543157 O\n0.182302 0.797216 0.956843 O\n0.317698 0.297216 0.043157 O\n0.817698 0.202784 0.456843 O\n0.317698 0.297216 0.456843 O\n0.817698 0.202784 0.043157 O\n0.682302 0.702784 0.956843 O\n0.182302 0.797216 0.543157 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-K-O",
"density": 3.7106502310480116,
"density_atomic": 0.031092512312191012,
"volume": 2572.9667386392875,
"volume_molar": 19.3684598386049,
"formula_full": "K16 Bi8 Br40 O16",
"formula_reduced": "K2BiBr5O2",
"formula_anonymous": "AB2C2D5",
"energy": -249.03903612,
"energy_per_atom": -3.1129879515,
"energy_above_hull": null,
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"band_gap": 0.4883,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.035000Z",
"spacegroup": 62
},
{
"id": "mp-865524",
"created_at": "2022-09-04T14:43:22.248289Z",
"structure_string": "Y1 Cd1 Pt2\n1.0\n0.000000 3.403444 3.403444\n3.403444 0.000000 3.403444\n3.403444 3.403444 0.000000\nY Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pt"
],
"chemical_system": "Cd-Pt-Y",
"density": 12.456811701238312,
"density_atomic": 0.0507310870339934,
"volume": 78.84711788887391,
"volume_molar": 11.870711061177817,
"formula_full": "Y1 Cd1 Pt2",
"formula_reduced": "YCdPt2",
"formula_anonymous": "ABC2",
"energy": -22.77077608,
"energy_per_atom": -5.69269402,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0080761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.195000Z",
"spacegroup": 225
},
{
"id": "mp-774681",
"created_at": "2022-09-04T14:43:22.287316Z",
"structure_string": "Li5 Mn2 V5 O12\n1.0\n4.529136 2.649260 0.000000\n-4.529136 2.649260 0.000000\n0.000000 1.718239 9.829985\nLi Mn V O\n5 2 5 12\ndirect\n0.829544 0.661574 0.761583 Li\n0.685833 0.846811 0.237732 Li\n0.338426 0.170456 0.238417 Li\n0.153189 0.314167 0.762268 Li\n0.081916 0.918084 0.000000 Li\n0.753892 0.246108 0.000000 Mn\n0.247748 0.752252 0.500000 Mn\n0.000608 0.513513 0.241054 V\n0.486487 0.999392 0.758946 V\n0.578651 0.421349 0.500000 V\n0.422876 0.577124 0.000000 V\n0.917290 0.082710 0.500000 V\n0.066169 0.239300 0.122970 O\n0.760700 0.933831 0.877030 O\n0.842209 0.348673 0.621400 O\n0.651327 0.157791 0.378600 O\n0.715740 0.542988 0.127922 O\n0.457012 0.284260 0.872078 O\n0.565209 0.731824 0.617241 O\n0.268176 0.434791 0.382759 O\n0.361821 0.840659 0.130184 O\n0.159341 0.638179 0.869816 O\n0.220595 0.064760 0.618857 O\n0.935240 0.779405 0.381143 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.162176691386287,
"density_atomic": 0.10173923009691736,
"volume": 235.89720481605244,
"volume_molar": 5.919192384553407,
"formula_full": "Li5 Mn2 V5 O12",
"formula_reduced": "Li5Mn2V5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -188.97976097,
"energy_per_atom": -7.874156707083333,
"energy_above_hull": null,
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"energy_uncorrected": -168.89976097,
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"total_magnetization": 19.9990165,
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"updated_at": "2021-11-28T01:36:18.285000Z",
"spacegroup": 5
},
{
"id": "mp-1199625",
"created_at": "2022-09-04T14:43:22.248942Z",
"structure_string": "Hg12 H4 N8 O28\n1.0\n10.342462 0.000000 0.000000\n0.000000 8.859688 0.000000\n0.000000 5.007492 9.642884\nHg H N O\n12 4 8 28\ndirect\n0.459486 0.355883 0.597685 Hg\n0.040514 0.355883 0.097685 Hg\n0.540514 0.644117 0.402315 Hg\n0.959486 0.644117 0.902315 Hg\n0.921503 0.223518 0.752676 Hg\n0.578497 0.223518 0.252676 Hg\n0.078497 0.776482 0.247324 Hg\n0.421503 0.776482 0.747324 Hg\n0.168017 0.163753 0.761319 Hg\n0.331983 0.163753 0.261319 Hg\n0.831983 0.836247 0.238681 Hg\n0.668017 0.836247 0.738681 Hg\n0.416050 0.059717 0.825319 H\n0.083950 0.059717 0.325319 H\n0.583950 0.940283 0.174681 H\n0.916050 0.940283 0.674681 H\n0.679793 0.173772 0.910182 N\n0.820207 0.173772 0.410182 N\n0.320207 0.826228 0.089818 N\n0.179793 0.826228 0.589818 N\n0.809513 0.585974 0.599181 N\n0.690487 0.585974 0.099181 N\n0.190487 0.414026 0.400819 N\n0.309513 0.414026 0.900819 N\n0.697949 0.195644 0.783542 O\n0.802051 0.195644 0.283542 O\n0.302051 0.804356 0.216458 O\n0.197949 0.804356 0.716458 O\n0.777527 0.157029 0.984516 O\n0.722473 0.157029 0.484516 O\n0.222473 0.842971 0.015484 O\n0.277527 0.842971 0.515484 O\n0.567046 0.169928 0.951344 O\n0.932954 0.169928 0.451344 O\n0.432954 0.830072 0.048656 O\n0.067046 0.830072 0.548656 O\n0.372764 0.111263 0.734626 O\n0.127236 0.111263 0.234626 O\n0.627236 0.888737 0.265374 O\n0.872764 0.888737 0.765374 O\n0.832170 0.524186 0.728570 O\n0.667830 0.524186 0.228570 O\n0.167830 0.475814 0.271430 O\n0.332170 0.475814 0.771430 O\n0.760131 0.733143 0.533567 O\n0.739869 0.733143 0.033567 O\n0.239869 0.266857 0.466433 O\n0.260131 0.266857 0.966433 O\n0.833685 0.499081 0.536393 O\n0.666315 0.499081 0.036393 O\n0.166315 0.500919 0.463607 O\n0.333685 0.500919 0.963607 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-Hg-N-O",
"density": 5.583726792424655,
"density_atomic": 0.05885102606553002,
"volume": 883.5869733536766,
"volume_molar": 10.232856013919637,
"formula_full": "Hg12 H4 N8 O28",
"formula_reduced": "Hg3HN2O7",
"formula_anonymous": "AB2C3D7",
"energy": -263.37148984,
"energy_per_atom": -5.064836343076923,
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"updated_at": "2021-11-28T01:36:21.925000Z",
"spacegroup": 14
},
{
"id": "mp-1206540",
"created_at": "2022-09-04T14:43:22.254994Z",
"structure_string": "Tb3 Mg3 Tl3\n1.0\n3.802137 -6.585494 0.000000\n3.802137 6.585494 0.000000\n0.000000 0.000000 4.688895\nTb Mg Tl\n3 3 3\ndirect\n0.570973 0.000000 0.000000 Tb\n0.000000 0.570973 0.000000 Tb\n0.429027 0.429027 0.000000 Tb\n0.244098 0.000000 0.500000 Mg\n0.000000 0.244098 0.500000 Mg\n0.755902 0.755902 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 9,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Tb-Tl",
"density": 8.223426055620791,
"density_atomic": 0.03832885858393838,
"volume": 234.81001867797414,
"volume_molar": 15.711766492633213,
"formula_full": "Tb3 Mg3 Tl3",
"formula_reduced": "TbMgTl",
"formula_anonymous": "ABC",
"energy": -28.78157833,
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"spacegroup": 189
},
{
"id": "mp-1246748",
"created_at": "2022-09-04T14:43:22.260399Z",
"structure_string": "Ca6 Ga6 N10\n1.0\n5.910032 0.021148 -0.068379\n-0.645162 6.853028 0.020950\n-2.161044 -2.783619 7.708311\nCa Ga N\n6 6 10\ndirect\n0.818339 0.411698 0.607312 Ca\n0.181661 0.588302 0.392688 Ca\n0.659184 0.865303 0.878453 Ca\n0.340816 0.134697 0.121547 Ca\n0.655271 0.637446 0.196932 Ca\n0.344729 0.362554 0.803068 Ca\n0.905921 0.311383 0.968863 Ga\n0.094079 0.688617 0.031137 Ga\n0.712007 0.944061 0.563128 Ga\n0.287993 0.055939 0.436872 Ga\n0.134991 0.867180 0.715854 Ga\n0.865009 0.132820 0.284146 Ga\n0.970109 0.105250 0.779166 N\n0.029892 0.894750 0.220834 N\n0.849550 0.694839 0.509246 N\n0.150450 0.305161 0.490754 N\n0.756477 0.529552 0.889845 N\n0.243523 0.470448 0.110155 N\n0.395952 0.931611 0.617627 N\n0.604048 0.068389 0.382373 N\n0.284543 0.771412 0.902999 N\n0.715457 0.228588 0.097001 N\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.258448988041111,
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"formula_full": "Ca6 Ga6 N10",
"formula_reduced": "Ca3Ga3N5",
"formula_anonymous": "A3B3C5",
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"updated_at": "2021-11-28T01:36:18.981000Z",
"spacegroup": 2
},
{
"id": "mp-1518481",
"created_at": "2022-09-04T14:43:22.265049Z",
"structure_string": "Sr4 Eu4 Dy4 Nb4 O24\n1.0\n8.391240 0.000000 0.000000\n0.000000 8.405892 0.000000\n0.000000 0.000000 8.400210\nSr Eu Dy Nb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750056 0.749929 0.750082 Dy\n0.249944 0.250071 0.750082 Dy\n0.249944 0.749929 0.249918 Dy\n0.750056 0.250071 0.249918 Dy\n0.249764 0.250237 0.249817 Nb\n0.750236 0.749763 0.249817 Nb\n0.750236 0.250237 0.750183 Nb\n0.249764 0.749763 0.750183 Nb\n0.013848 0.208278 0.283893 O\n0.986152 0.791722 0.283893 O\n0.986152 0.208278 0.716107 O\n0.013848 0.791722 0.716107 O\n0.285404 0.013652 0.206740 O\n0.285404 0.986348 0.793260 O\n0.714596 0.986348 0.206740 O\n0.714596 0.013652 0.793260 O\n0.206621 0.285798 0.013472 O\n0.793379 0.285798 0.986528 O\n0.206621 0.714202 0.986528 O\n0.793379 0.714202 0.013472 O\n0.486287 0.290950 0.215203 O\n0.513713 0.709050 0.215203 O\n0.513713 0.290950 0.784797 O\n0.486287 0.709050 0.784797 O\n0.215832 0.486356 0.290523 O\n0.215832 0.513644 0.709477 O\n0.784168 0.513644 0.290523 O\n0.784168 0.486356 0.709477 O\n0.291092 0.216126 0.485952 O\n0.708908 0.216126 0.514048 O\n0.291092 0.783874 0.514048 O\n0.708908 0.783874 0.485952 O\n",
"nsites": 40,
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"elements": [
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"density": 6.625013432075628,
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"volume": 592.516012893081,
"volume_molar": 8.920537080490272,
"formula_full": "Sr4 Eu4 Dy4 Nb4 O24",
"formula_reduced": "SrEuDyNbO6",
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"spacegroup": 16
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{
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