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"results": [
{
"id": "mp-1192722",
"created_at": "2022-09-04T14:46:02.987976Z",
"structure_string": "Te14 Ru2 I12\n1.0\n10.266649 0.000000 0.000000\n-3.728346 9.778870 0.000000\n-2.755470 -3.723988 10.773711\nTe Ru I\n14 2 12\ndirect\n0.925444 0.014838 0.708138 Te\n0.074556 0.985162 0.291862 Te\n0.182330 0.272720 0.869462 Te\n0.817670 0.727280 0.130538 Te\n0.753379 0.119345 0.826807 Te\n0.246621 0.880655 0.173193 Te\n0.019803 0.328839 0.024464 Te\n0.980197 0.671161 0.975536 Te\n0.197755 0.068214 0.020320 Te\n0.802245 0.931786 0.979680 Te\n0.716276 0.621447 0.672325 Te\n0.283724 0.378553 0.327675 Te\n0.098610 0.750880 0.711175 Te\n0.901390 0.249120 0.288825 Te\n0.953321 0.838982 0.839259 Ru\n0.046679 0.161018 0.160741 Ru\n0.523632 0.770903 0.615244 I\n0.476368 0.229097 0.384756 I\n0.820963 0.671249 0.456441 I\n0.179037 0.328751 0.543559 I\n0.884735 0.419877 0.667749 I\n0.115265 0.580123 0.332251 I\n0.585162 0.475548 0.847023 I\n0.414838 0.524452 0.152977 I\n0.288674 0.021213 0.685407 I\n0.711326 0.978787 0.314593 I\n0.330773 0.744632 0.908145 I\n0.669227 0.255368 0.091855 I\n",
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"formula_full": "Te14 Ru2 I12",
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"spacegroup": 2
},
{
"id": "mp-555779",
"created_at": "2022-09-04T14:46:02.993615Z",
"structure_string": "Zn16 S16\n1.0\n1.927011 -3.337682 0.000000\n1.927011 3.337682 0.000000\n0.000000 0.000000 50.392951\nZn S\n16 16\ndirect\n0.333333 0.666667 0.625012 Zn\n0.666667 0.333333 0.125013 Zn\n0.000000 0.000000 0.375008 Zn\n0.333333 0.666667 0.062527 Zn\n0.666667 0.333333 0.500008 Zn\n0.333333 0.666667 0.250004 Zn\n0.666667 0.333333 0.312502 Zn\n0.000000 0.000000 0.750003 Zn\n0.666667 0.333333 0.687511 Zn\n0.000000 0.000000 0.187511 Zn\n0.333333 0.666667 0.437516 Zn\n0.333333 0.666667 0.937523 Zn\n0.000000 0.000000 0.562502 Zn\n0.666667 0.333333 0.875003 Zn\n0.333333 0.666667 0.812482 Zn\n0.000000 0.000000 0.000005 Zn\n0.000000 0.000000 0.234352 S\n0.333333 0.666667 0.296855 S\n0.666667 0.333333 0.359367 S\n0.666667 0.333333 0.546866 S\n0.333333 0.666667 0.109367 S\n0.666667 0.333333 0.734352 S\n0.333333 0.666667 0.984324 S\n0.666667 0.333333 0.921905 S\n0.000000 0.000000 0.796850 S\n0.333333 0.666667 0.671867 S\n0.000000 0.000000 0.421865 S\n0.333333 0.666667 0.859314 S\n0.000000 0.000000 0.609363 S\n0.000000 0.000000 0.046909 S\n0.666667 0.333333 0.171868 S\n0.333333 0.666667 0.484365 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9951117448061377,
"density_atomic": 0.049365215929306434,
"volume": 648.2297179825096,
"volume_molar": 12.19915814533055,
"formula_full": "Zn16 S16",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -120.33649431,
"energy_per_atom": -3.7605154471875,
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"energy_uncorrected": -112.28849431,
"band_gap": 2.0474,
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"updated_at": "2021-11-28T01:37:21.551000Z",
"spacegroup": 156
},
{
"id": "mp-1185021",
"created_at": "2022-09-04T14:46:03.125144Z",
"structure_string": "La1 Pm1 Ru2\n1.0\n0.000000 3.527742 3.527742\n3.527742 0.000000 3.527742\n3.527742 3.527742 0.000000\nLa Pm Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Pm",
"Ru"
],
"chemical_system": "La-Pm-Ru",
"density": 9.191905580260737,
"density_atomic": 0.04555536688868975,
"volume": 87.8052416913604,
"volume_molar": 13.219388123279819,
"formula_full": "La1 Pm1 Ru2",
"formula_reduced": "LaPmRu2",
"formula_anonymous": "ABC2",
"energy": -28.62552052,
"energy_per_atom": -7.15638013,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:16.749000Z",
"spacegroup": 225
},
{
"id": "mp-849505",
"created_at": "2022-09-04T14:46:03.368599Z",
"structure_string": "Mn2 Fe4 P6 O24\n1.0\n7.395802 -4.330882 0.000000\n7.395802 4.330882 0.000000\n4.859696 0.000000 7.059589\nMn Fe P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.854572 0.854572 0.854572 Fe\n0.645428 0.645428 0.645428 Fe\n0.354572 0.354572 0.354572 Fe\n0.145428 0.145428 0.145428 Fe\n0.954600 0.250000 0.545400 P\n0.545400 0.954600 0.250000 P\n0.250000 0.545400 0.954600 P\n0.750000 0.454600 0.045400 P\n0.454600 0.045400 0.750000 P\n0.045400 0.750000 0.454600 P\n0.890314 0.681852 0.495385 O\n0.681852 0.495385 0.890314 O\n0.940454 0.089987 0.742617 O\n0.495385 0.890314 0.681852 O\n0.995385 0.181852 0.390314 O\n0.757383 0.410013 0.559546 O\n0.742617 0.940454 0.089987 O\n0.559546 0.757383 0.410013 O\n0.818148 0.609686 0.004615 O\n0.410013 0.559546 0.757383 O\n0.910013 0.257383 0.059546 O\n0.609686 0.004615 0.818148 O\n0.390314 0.995385 0.181852 O\n0.089987 0.742617 0.940454 O\n0.589987 0.440454 0.242617 O\n0.181852 0.390314 0.995385 O\n0.440454 0.242617 0.589987 O\n0.257383 0.059546 0.910013 O\n0.242617 0.589987 0.440454 O\n0.004615 0.818148 0.609686 O\n0.504615 0.109686 0.318148 O\n0.059546 0.910013 0.257383 O\n0.318148 0.504615 0.109686 O\n0.109686 0.318148 0.504615 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.3159374619066333,
"density_atomic": 0.07960337122328806,
"volume": 452.2421531497671,
"volume_molar": 7.565183066314931,
"formula_full": "Mn2 Fe4 P6 O24",
"formula_reduced": "MnFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -287.20155749,
"energy_per_atom": -7.977821041388889,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:21.317000Z",
"spacegroup": 167
},
{
"id": "mp-13259",
"created_at": "2022-09-04T14:46:04.471488Z",
"structure_string": "Cs2 Ho2 Co2 Se6\n1.0\n2.054015 -8.128530 0.000000\n2.054015 8.128530 0.000000\n0.000000 0.000000 10.863326\nCs Ho Co Se\n2 2 2 6\ndirect\n0.259637 0.740363 0.750000 Cs\n0.740363 0.259637 0.250000 Cs\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.466162 0.533838 0.250000 Co\n0.533838 0.466162 0.750000 Co\n0.947109 0.052891 0.750000 Se\n0.052891 0.947109 0.250000 Se\n0.614313 0.385687 0.934810 Se\n0.385687 0.614313 0.065190 Se\n0.385687 0.614313 0.434810 Se\n0.614313 0.385687 0.565190 Se\n",
"nsites": 12,
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"elements": [
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"Ho",
"Co",
"Se"
],
"chemical_system": "Co-Cs-Ho-Se",
"density": 5.435010375533057,
"density_atomic": 0.03308055704610858,
"volume": 362.750844348663,
"volume_molar": 18.204472045637498,
"formula_full": "Cs2 Ho2 Co2 Se6",
"formula_reduced": "CsHoCoSe3",
"formula_anonymous": "ABCD3",
"energy": -63.06995715000001,
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"updated_at": "2021-11-28T01:37:20.295000Z",
"spacegroup": 63
},
{
"id": "mp-1106241",
"created_at": "2022-09-04T14:46:02.910434Z",
"structure_string": "Ba2 Tb2 Mn4 O10\n1.0\n5.630713 0.000000 0.000000\n0.000000 5.630713 0.000000\n0.000000 0.000000 7.849658\nBa Tb Mn O\n2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.500000 0.256591 Mn\n0.500000 0.000000 0.743409 Mn\n0.000000 0.500000 0.725325 Mn\n0.500000 0.000000 0.274675 Mn\n0.243473 0.743473 0.679784 O\n0.756527 0.743473 0.679784 O\n0.243473 0.256527 0.679784 O\n0.756527 0.256527 0.679784 O\n0.256527 0.756527 0.320216 O\n0.743473 0.756527 0.320216 O\n0.256527 0.243473 0.320216 O\n0.743473 0.243473 0.320216 O\n0.000000 0.500000 0.993151 O\n0.500000 0.000000 0.006849 O\n",
"nsites": 18,
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"elements": [
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"Tb",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Tb",
"density": 6.487090003136868,
"density_atomic": 0.07232608978798054,
"volume": 248.87284868801683,
"volume_molar": 8.326374034118993,
"formula_full": "Ba2 Tb2 Mn4 O10",
"formula_reduced": "BaTbMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -149.53057091,
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"updated_at": "2021-11-28T01:37:20.892000Z",
"spacegroup": 129
},
{
"id": "mp-1103411",
"created_at": "2022-09-04T14:46:02.923439Z",
"structure_string": "Dy8 Au4\n1.0\n4.960018 0.000000 0.000000\n0.000000 7.148699 0.000000\n0.000000 0.000000 8.955905\nDy Au\n8 4\ndirect\n0.250000 0.851292 0.920557 Dy\n0.250000 0.351292 0.579443 Dy\n0.750000 0.148708 0.079443 Dy\n0.750000 0.648708 0.420557 Dy\n0.250000 0.484418 0.176820 Dy\n0.250000 0.984418 0.323180 Dy\n0.750000 0.515582 0.823180 Dy\n0.750000 0.015582 0.676820 Dy\n0.250000 0.256763 0.900184 Au\n0.250000 0.756763 0.599816 Au\n0.750000 0.743237 0.099816 Au\n0.750000 0.243237 0.400184 Au\n",
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"volume": 317.55557523851525,
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"formula_full": "Dy8 Au4",
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{
"id": "mp-775129",
"created_at": "2022-09-04T14:46:02.997329Z",
"structure_string": "Li8 Cr12 Fe8 O48\n1.0\n9.118533 0.000000 0.000000\n0.000000 9.125433 0.000000\n0.000000 0.000000 12.611840\nLi Cr Fe O\n8 12 8 48\ndirect\n0.272954 0.218321 0.187950 Li\n0.772954 0.781679 0.187950 Li\n0.772954 0.281679 0.312050 Li\n0.272954 0.718321 0.312050 Li\n0.727046 0.281679 0.687950 Li\n0.227046 0.718321 0.687950 Li\n0.227046 0.218321 0.812050 Li\n0.727046 0.781679 0.812050 Li\n0.250000 0.462028 0.000000 Cr\n0.750000 0.537972 0.000000 Cr\n0.604404 0.100839 0.142819 Cr\n0.104404 0.899161 0.142819 Cr\n0.104404 0.399161 0.357181 Cr\n0.604404 0.600839 0.357181 Cr\n0.750000 0.037972 0.500000 Cr\n0.250000 0.962028 0.500000 Cr\n0.395596 0.399161 0.642819 Cr\n0.895596 0.600839 0.642819 Cr\n0.895596 0.100839 0.857181 Cr\n0.395596 0.899161 0.857181 Cr\n0.963343 0.245021 0.121040 Fe\n0.463343 0.754979 0.121040 Fe\n0.963343 0.745021 0.378960 Fe\n0.463343 0.254979 0.378960 Fe\n0.036657 0.254979 0.621040 Fe\n0.536657 0.745021 0.621040 Fe\n0.536657 0.245021 0.878960 Fe\n0.036657 0.754979 0.878960 Fe\n0.567679 0.149425 0.017089 O\n0.067679 0.850575 0.017089 O\n0.369179 0.564207 0.064400 O\n0.869179 0.435793 0.064400 O\n0.162897 0.352883 0.087698 O\n0.662897 0.647117 0.087698 O\n0.105650 0.087150 0.160862 O\n0.605650 0.912850 0.160862 O\n0.774003 0.172611 0.175773 O\n0.274003 0.827389 0.175773 O\n0.975046 0.826918 0.227468 O\n0.475046 0.173082 0.227468 O\n0.975046 0.326918 0.272532 O\n0.475046 0.673082 0.272532 O\n0.774003 0.672611 0.324227 O\n0.274003 0.327389 0.324227 O\n0.605650 0.412850 0.339138 O\n0.105650 0.587150 0.339138 O\n0.662897 0.147117 0.412302 O\n0.162897 0.852883 0.412302 O\n0.369179 0.064207 0.435600 O\n0.869179 0.935793 0.435600 O\n0.567679 0.649425 0.482911 O\n0.067679 0.350575 0.482911 O\n0.432321 0.350575 0.517089 O\n0.932321 0.649425 0.517089 O\n0.130821 0.064207 0.564400 O\n0.630821 0.935793 0.564400 O\n0.837103 0.147117 0.587698 O\n0.337103 0.852883 0.587698 O\n0.894350 0.412850 0.660862 O\n0.394350 0.587150 0.660862 O\n0.225997 0.327389 0.675773 O\n0.725997 0.672611 0.675773 O\n0.524954 0.326918 0.727468 O\n0.024954 0.673082 0.727468 O\n0.024954 0.173082 0.772532 O\n0.524954 0.826918 0.772532 O\n0.725997 0.172611 0.824227 O\n0.225997 0.827389 0.824227 O\n0.394350 0.087150 0.839138 O\n0.894350 0.912850 0.839138 O\n0.337103 0.352883 0.912302 O\n0.837103 0.647117 0.912302 O\n0.630821 0.435793 0.935600 O\n0.130821 0.564207 0.935600 O\n0.932321 0.149425 0.982911 O\n0.432321 0.850575 0.982911 O\n",
"nsites": 76,
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"elements": [
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"O"
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"volume": 1049.4382936208267,
"volume_molar": 8.315612004103723,
"formula_full": "Li8 Cr12 Fe8 O48",
"formula_reduced": "Li2Cr3(FeO6)2",
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"energy": -573.93136599,
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"spacegroup": 60
},
{
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{
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"structure_string": "Li12 Mn12 O32\n1.0\n8.275116 0.000000 0.000000\n0.000000 8.275116 0.000000\n0.000000 0.000000 8.275116\nLi Mn O\n12 12 32\ndirect\n0.003583 0.003583 0.003583 Li\n0.125000 0.875000 0.375000 Li\n0.246417 0.246417 0.246417 Li\n0.253583 0.753583 0.746417 Li\n0.375000 0.125000 0.875000 Li\n0.496417 0.996417 0.503583 Li\n0.503583 0.496417 0.996417 Li\n0.625000 0.625000 0.625000 Li\n0.746417 0.253583 0.753583 Li\n0.753583 0.746417 0.253583 Li\n0.875000 0.375000 0.125000 Li\n0.996417 0.503583 0.496417 Li\n0.122330 0.127670 0.625000 Mn\n0.125000 0.377670 0.872330 Mn\n0.127670 0.625000 0.122330 Mn\n0.372330 0.375000 0.622330 Mn\n0.375000 0.622330 0.372330 Mn\n0.377670 0.872330 0.125000 Mn\n0.622330 0.372330 0.375000 Mn\n0.625000 0.122330 0.127670 Mn\n0.627670 0.875000 0.877670 Mn\n0.872330 0.125000 0.377670 Mn\n0.875000 0.877670 0.627670 Mn\n0.877670 0.627670 0.875000 Mn\n0.098871 0.130063 0.393340 O\n0.106660 0.901129 0.630063 O\n0.115314 0.615314 0.884686 O\n0.130063 0.393340 0.098871 O\n0.119937 0.151129 0.856660 O\n0.134686 0.365314 0.634686 O\n0.143340 0.619937 0.348871 O\n0.151129 0.856660 0.119937 O\n0.348871 0.143340 0.619937 O\n0.356660 0.380063 0.848871 O\n0.365314 0.634686 0.134686 O\n0.380063 0.848871 0.356660 O\n0.369937 0.606660 0.598871 O\n0.384686 0.384686 0.384686 O\n0.393340 0.098871 0.130063 O\n0.401129 0.869937 0.893340 O\n0.598871 0.369937 0.606660 O\n0.606660 0.598871 0.369937 O\n0.615314 0.884686 0.115314 O\n0.630063 0.106660 0.901129 O\n0.619937 0.348871 0.143340 O\n0.634686 0.134686 0.365314 O\n0.643340 0.880063 0.651129 O\n0.651129 0.643340 0.880063 O\n0.848871 0.356660 0.380063 O\n0.856660 0.119937 0.151129 O\n0.865314 0.865314 0.865314 O\n0.880063 0.651129 0.643340 O\n0.869937 0.893340 0.401129 O\n0.884686 0.115314 0.615314 O\n0.893340 0.401129 0.869937 O\n0.901129 0.630063 0.106660 O\n",
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{
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"structure_string": "Ho16 In4 Ir4\n1.0\n0.000000 6.810843 6.810843\n6.810843 0.000000 6.810843\n6.810843 6.810843 0.000000\nHo In Ir\n16 4 4\ndirect\n0.439886 0.439886 0.060114 Ho\n0.650967 0.650967 0.047100 Ho\n0.191007 0.808993 0.191007 Ho\n0.060114 0.439886 0.060114 Ho\n0.191007 0.808993 0.808993 Ho\n0.060114 0.439886 0.439886 Ho\n0.808993 0.191007 0.191007 Ho\n0.650967 0.650967 0.650967 Ho\n0.808993 0.191007 0.808993 Ho\n0.191007 0.191007 0.808993 Ho\n0.047100 0.650967 0.650967 Ho\n0.439886 0.060114 0.060114 Ho\n0.060114 0.060114 0.439886 Ho\n0.650967 0.047100 0.650967 Ho\n0.808993 0.808993 0.191007 Ho\n0.439886 0.060114 0.439886 Ho\n0.417033 0.417033 0.417033 In\n0.417033 0.417033 0.748902 In\n0.417033 0.748902 0.417033 In\n0.748902 0.417033 0.417033 In\n0.423896 0.858701 0.858701 Ir\n0.858701 0.858701 0.858701 Ir\n0.858701 0.423896 0.858701 Ir\n0.858701 0.858701 0.423896 Ir\n",
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{
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"structure_string": "Li4 Yb10 B6 O26\n1.0\n3.522694 0.000000 0.000000\n0.000000 10.536353 0.000000\n0.000000 4.943545 15.131397\nLi Yb B O\n4 10 6 26\ndirect\n0.250000 0.752815 0.753817 Li\n0.250000 0.389761 0.050101 Li\n0.750000 0.610239 0.949899 Li\n0.750000 0.247185 0.246183 Li\n0.750000 0.809606 0.205369 Yb\n0.250000 0.840807 0.995805 Yb\n0.750000 0.029282 0.619376 Yb\n0.250000 0.472528 0.300701 Yb\n0.750000 0.660630 0.441854 Yb\n0.750000 0.159193 0.004195 Yb\n0.250000 0.339370 0.558146 Yb\n0.250000 0.190394 0.794631 Yb\n0.250000 0.970718 0.380624 Yb\n0.750000 0.527472 0.699299 Yb\n0.250000 0.582015 0.113764 B\n0.750000 0.903289 0.819546 B\n0.750000 0.417985 0.886236 B\n0.250000 0.785154 0.576035 B\n0.250000 0.096711 0.180454 B\n0.750000 0.214846 0.423965 B\n0.250000 0.146891 0.249974 O\n0.750000 0.084805 0.422842 O\n0.250000 0.686969 0.150987 O\n0.250000 0.395788 0.686098 O\n0.250000 0.959064 0.196423 O\n0.750000 0.862114 0.337778 O\n0.750000 0.549946 0.836514 O\n0.750000 0.317721 0.345502 O\n0.250000 0.068075 0.947471 O\n0.250000 0.450054 0.163486 O\n0.750000 0.313031 0.849013 O\n0.750000 0.853109 0.750026 O\n0.250000 0.179842 0.094920 O\n0.750000 0.040936 0.803577 O\n0.250000 0.522541 0.429968 O\n0.250000 0.761596 0.495577 O\n0.750000 0.477459 0.570032 O\n0.250000 0.682279 0.654498 O\n0.250000 0.609956 0.022269 O\n0.250000 0.915195 0.577158 O\n0.750000 0.390044 0.977731 O\n0.750000 0.931925 0.052529 O\n0.750000 0.604212 0.313902 O\n0.750000 0.238404 0.504423 O\n0.250000 0.137886 0.662222 O\n0.750000 0.820158 0.905080 O\n",
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]
}