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{
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"results": [
{
"id": "mp-1026612",
"created_at": "2022-09-04T14:48:07.830463Z",
"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.607256 -0.009019 0.000000\n-3.311439 5.735580 0.000000\n0.000000 0.000000 10.616582\nRb Mg Sb\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166850 0.333425 0.625000 Mg\n0.163512 0.831756 0.625000 Mg\n0.665075 0.325083 0.125000 Mg\n0.668310 0.336973 0.625000 Mg\n0.665075 0.839992 0.125000 Mg\n0.668310 0.831336 0.625000 Mg\n0.339137 0.160492 0.390412 Mg\n0.339137 0.160492 0.859588 Mg\n0.339137 0.678645 0.390412 Mg\n0.339137 0.678645 0.859588 Mg\n0.819088 0.159544 0.392101 Mg\n0.819088 0.159544 0.857899 Mg\n0.829947 0.664974 0.371878 Mg\n0.829947 0.664974 0.878122 Mg\n0.179522 0.839761 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
"Sb"
],
"chemical_system": "Mg-Rb-Sb",
"density": 2.261469216514298,
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"volume": 402.01364632274465,
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"formula_full": "Rb1 Mg14 Sb1",
"formula_reduced": "RbMg14Sb",
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"spacegroup": 38
},
{
"id": "mp-754935",
"created_at": "2022-09-04T14:47:58.593352Z",
"structure_string": "Li2 V3 Cr1 O8\n1.0\n2.015807 6.104086 0.000000\n-2.015807 6.104086 0.000000\n0.000000 1.927835 6.201747\nLi V Cr O\n2 3 1 8\ndirect\n0.942494 0.942494 0.350849 Li\n0.055838 0.055838 0.646902 Li\n0.610673 0.610673 0.280350 V\n0.390885 0.390885 0.718664 V\n0.711261 0.711261 0.690182 V\n0.288130 0.288130 0.309798 Cr\n0.881434 0.881434 0.678676 O\n0.767383 0.767383 0.345825 O\n0.649099 0.649099 0.007471 O\n0.559253 0.559253 0.640129 O\n0.440546 0.440546 0.365964 O\n0.350390 0.350390 0.993841 O\n0.232070 0.232070 0.649712 O\n0.120544 0.120544 0.321642 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.772129115152009,
"density_atomic": 0.0917306354579287,
"volume": 152.62076764333497,
"volume_molar": 6.565026754624405,
"formula_full": "Li2 V3 Cr1 O8",
"formula_reduced": "Li2V3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -114.16448748000002,
"energy_per_atom": -8.15460624857143,
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"band_gap": 1.133,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.509000Z",
"spacegroup": 8
},
{
"id": "mp-1275794",
"created_at": "2022-09-04T14:48:10.965742Z",
"structure_string": "Li2 Fe4 O2 F6\n1.0\n0.004760 -0.007479 5.202719\n-0.015647 6.113057 -0.008854\n-5.340020 3.070044 -0.007262\nLi Fe O F\n2 4 2 6\ndirect\n0.026554 0.665749 0.669410 Li\n0.973425 0.334290 0.330557 Li\n0.500112 0.499873 0.000169 Fe\n0.999797 0.999964 0.000056 Fe\n0.499991 0.499890 0.500017 Fe\n0.500175 0.000072 0.499920 Fe\n0.663482 0.664249 0.670038 O\n0.336491 0.335789 0.329934 O\n0.782120 0.175270 0.650206 F\n0.217866 0.824775 0.349756 F\n0.215349 0.336181 0.829324 F\n0.218040 0.830875 0.826545 F\n0.784649 0.663860 0.170642 F\n0.781948 0.169165 0.173427 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.752680689113797,
"density_atomic": 0.0825537879540857,
"volume": 169.58640356741037,
"volume_molar": 7.294808523322224,
"formula_full": "Li2 Fe4 O2 F6",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -92.72202507,
"energy_per_atom": -6.6230017907142855,
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"updated_at": "2021-11-28T01:38:28.512000Z",
"spacegroup": 164
},
{
"id": "mp-1237159",
"created_at": "2022-09-04T14:48:05.083579Z",
"structure_string": "Te4 S12 N8\n1.0\n0.000000 0.000000 7.019932\n7.638320 0.000000 0.000000\n0.000000 11.542873 0.000000\nTe S N\n4 12 8\ndirect\n0.109368 0.805075 0.250000 Te\n0.390632 0.305075 0.250000 Te\n0.890632 0.194925 0.750000 Te\n0.609368 0.694925 0.750000 Te\n0.642810 0.041526 0.250000 S\n0.857190 0.541526 0.250000 S\n0.357190 0.958474 0.750000 S\n0.142810 0.458474 0.750000 S\n0.381381 0.509357 0.041206 S\n0.118619 0.009357 0.458794 S\n0.618619 0.490643 0.541206 S\n0.881381 0.990643 0.958794 S\n0.618619 0.490643 0.958794 S\n0.881381 0.990643 0.541206 S\n0.381381 0.509357 0.458794 S\n0.118619 0.009357 0.041206 S\n0.941903 0.637066 0.140815 N\n0.558097 0.137066 0.359185 N\n0.058097 0.362934 0.640815 N\n0.441903 0.862934 0.859185 N\n0.058097 0.362934 0.859185 N\n0.441903 0.862934 0.640815 N\n0.941903 0.637066 0.359185 N\n0.558097 0.137066 0.140815 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Te",
"S",
"N"
],
"chemical_system": "N-S-Te",
"density": 2.7023066557309963,
"density_atomic": 0.03877631817632952,
"volume": 618.934471572664,
"volume_molar": 15.530460454278339,
"formula_full": "Te4 S12 N8",
"formula_reduced": "TeS3N2",
"formula_anonymous": "AB2C3",
"energy": -115.09853652,
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"updated_at": "2021-11-28T01:38:28.514000Z",
"spacegroup": 62
},
{
"id": "mp-570203",
"created_at": "2022-09-04T14:48:10.770407Z",
"structure_string": "Mn8 Co8 Sb8\n1.0\n0.000000 5.784897 5.784897\n5.784897 0.000000 5.784897\n5.784897 5.784897 0.000000\nMn Co Sb\n8 8 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.120791 0.120791 0.120791 Co\n0.637627 0.120791 0.120791 Co\n0.120791 0.120791 0.637627 Co\n0.879209 0.362373 0.879209 Co\n0.120791 0.637627 0.120791 Co\n0.362373 0.879209 0.879209 Co\n0.879209 0.879209 0.362373 Co\n0.879209 0.879209 0.879209 Co\n0.250000 0.250000 0.250000 Sb\n0.268005 0.731995 0.268005 Sb\n0.268005 0.268005 0.731995 Sb\n0.731995 0.268005 0.268005 Sb\n0.268005 0.731995 0.731995 Sb\n0.731995 0.731995 0.268005 Sb\n0.731995 0.268005 0.731995 Sb\n0.750000 0.750000 0.750000 Sb\n",
"nsites": 24,
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"elements": [
"Mn",
"Co",
"Sb"
],
"chemical_system": "Co-Mn-Sb",
"density": 8.084535366858974,
"density_atomic": 0.0619861058855115,
"volume": 387.1835414911862,
"volume_molar": 9.71530744506343,
"formula_full": "Mn8 Co8 Sb8",
"formula_reduced": "MnCoSb",
"formula_anonymous": "ABC",
"energy": -167.54166515,
"energy_per_atom": -6.980902714583333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.514000Z",
"spacegroup": 225
},
{
"id": "mp-1197630",
"created_at": "2022-09-04T14:48:12.976311Z",
"structure_string": "Nd2 S6 N6 O24\n1.0\n7.999698 -5.223418 0.000000\n7.999698 5.223418 0.000000\n4.589057 0.000000 8.379726\nNd S N O\n2 6 6 24\ndirect\n0.706356 0.706356 0.706356 Nd\n0.293644 0.293644 0.293644 Nd\n0.037407 0.769766 0.765824 S\n0.769766 0.765824 0.037407 S\n0.765824 0.037407 0.769766 S\n0.962593 0.234176 0.230234 S\n0.230234 0.962593 0.234176 S\n0.234176 0.230234 0.962593 S\n0.962111 0.705081 0.958518 N\n0.705081 0.958518 0.962111 N\n0.958518 0.962111 0.705081 N\n0.037889 0.041482 0.294919 N\n0.294919 0.037889 0.041482 N\n0.041482 0.294919 0.037889 N\n0.983878 0.696249 0.694512 O\n0.696249 0.694512 0.983878 O\n0.694512 0.983878 0.696249 O\n0.016122 0.305488 0.303751 O\n0.303751 0.016122 0.305488 O\n0.305488 0.303751 0.016122 O\n0.204761 0.738143 0.733103 O\n0.738143 0.733103 0.204761 O\n0.733103 0.204761 0.738143 O\n0.795239 0.266897 0.261857 O\n0.261857 0.795239 0.266897 O\n0.266897 0.261857 0.795239 O\n0.529924 0.762180 0.542283 O\n0.762180 0.542283 0.529924 O\n0.542283 0.529924 0.762180 O\n0.470076 0.457717 0.237820 O\n0.237820 0.470076 0.457717 O\n0.457717 0.237820 0.470076 O\n0.435108 0.846652 0.747721 O\n0.846652 0.747721 0.435108 O\n0.747721 0.435108 0.846652 O\n0.564892 0.252279 0.153348 O\n0.153348 0.564892 0.252279 O\n0.252279 0.153348 0.564892 O\n",
"nsites": 38,
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"elements": [
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"N",
"O"
],
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"density": 2.249993508952707,
"density_atomic": 0.054261951550407896,
"volume": 700.3065484052673,
"volume_molar": 11.098275288542824,
"formula_full": "Nd2 S6 N6 O24",
"formula_reduced": "NdS3(NO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -219.73929728,
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"updated_at": "2021-11-28T01:38:28.514000Z",
"spacegroup": 155
},
{
"id": "mp-22253",
"created_at": "2022-09-04T14:47:58.678850Z",
"structure_string": "Zn1 In2 S4\n1.0\n1.961854 -3.398030 0.000000\n1.961854 3.398030 0.000000\n0.000000 0.000000 12.664460\nZn In S\n1 2 4\ndirect\n0.000000 0.000000 0.703319 Zn\n0.666667 0.333333 0.392805 In\n0.333333 0.666667 0.076102 In\n0.333333 0.666667 0.743299 S\n0.333333 0.666667 0.270073 S\n0.000000 0.000000 0.492177 S\n0.000000 0.000000 0.990225 S\n",
"nsites": 7,
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"elements": [
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"In",
"S"
],
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"density": 4.16286119709467,
"density_atomic": 0.04145600753909531,
"volume": 168.85369372336717,
"volume_molar": 14.526581592114937,
"formula_full": "Zn1 In2 S4",
"formula_reduced": "Zn(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -29.256794209999995,
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"updated_at": "2021-11-28T01:38:28.515000Z",
"spacegroup": 156
},
{
"id": "mp-582201",
"created_at": "2022-09-04T14:48:14.025111Z",
"structure_string": "Ge16 Pd42\n1.0\n-6.641687 6.641687 5.086117\n6.641687 -6.641687 5.086117\n6.641687 6.641687 -5.086117\nGe Pd\n16 42\ndirect\n0.027864 0.308481 0.528186 Ge\n0.255473 0.148891 0.300447 Ge\n0.691519 0.219704 0.719383 Ge\n0.222136 0.441519 0.971814 Ge\n0.401555 0.794973 0.800447 Ge\n0.044973 0.744527 0.893418 Ge\n0.205027 0.005473 0.606582 Ge\n0.848445 0.955027 0.699553 Ge\n0.398891 0.598445 0.393418 Ge\n0.749679 0.777864 0.219383 Ge\n0.994527 0.601109 0.199553 Ge\n0.851109 0.151555 0.106582 Ge\n0.558481 0.530296 0.780617 Ge\n0.780296 0.499679 0.471814 Ge\n0.469704 0.250321 0.028186 Ge\n0.500321 0.972136 0.280617 Ge\n0.201350 0.857522 0.162422 Pd\n0.561704 0.043857 0.075904 Pd\n0.293857 0.717953 0.982153 Pd\n0.967953 0.485800 0.924096 Pd\n0.142478 0.304900 0.343828 Pd\n0.502434 0.269013 0.793706 Pd\n0.406957 0.941613 0.642930 Pd\n0.774692 0.041271 0.293706 Pd\n0.058387 0.701317 0.465343 Pd\n0.829054 0.638831 0.024154 Pd\n0.747566 0.480987 0.706294 Pd\n0.054900 0.579054 0.690223 Pd\n0.888831 0.364677 0.309777 Pd\n0.514200 0.438296 0.482153 Pd\n0.635323 0.945100 0.524154 Pd\n0.951317 0.985973 0.142930 Pd\n0.235973 0.593043 0.534657 Pd\n0.288928 0.951350 0.843828 Pd\n0.048650 0.892478 0.337578 Pd\n0.730987 0.524692 0.233421 Pd\n0.420946 0.111169 0.475846 Pd\n0.519013 0.225308 0.266579 Pd\n0.014027 0.156957 0.965343 Pd\n0.956143 0.032047 0.517847 Pd\n0.843043 0.808387 0.857070 Pd\n0.282047 0.264200 0.575904 Pd\n0.695100 0.038928 0.837578 Pd\n0.554900 0.711072 0.662422 Pd\n0.750000 0.250000 0.500000 Pd\n0.475308 0.708729 0.206294 Pd\n0.291271 0.497566 0.766579 Pd\n0.195100 0.170946 0.809777 Pd\n0.735800 0.311704 0.017847 Pd\n0.958729 0.252434 0.733421 Pd\n0.614677 0.804900 0.975846 Pd\n0.298683 0.764027 0.357070 Pd\n0.961072 0.798650 0.656172 Pd\n0.688296 0.706143 0.424096 Pd\n0.107522 0.445100 0.156172 Pd\n0.500000 0.500000 0.000000 Pd\n0.361169 0.385323 0.190223 Pd\n0.191613 0.048683 0.034657 Pd\n",
"nsites": 58,
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"elements": [
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"Pd"
],
"chemical_system": "Ge-Pd",
"density": 10.420758769161543,
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"volume": 897.4352986731377,
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"formula_full": "Ge16 Pd42",
"formula_reduced": "Ge8Pd21",
"formula_anonymous": "A8B21",
"energy": -319.40475244,
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"updated_at": "2021-11-28T01:38:28.517000Z",
"spacegroup": 88
},
{
"id": "mp-1216867",
"created_at": "2022-09-04T14:48:10.155729Z",
"structure_string": "Ti3 Mn3 Si12\n1.0\n12.803889 0.000000 0.000000\n0.000000 4.536114 0.000000\n0.000000 2.247338 3.980370\nTi Mn Si\n3 3 12\ndirect\n0.249098 0.000000 0.500000 Ti\n0.585634 0.500000 0.500000 Ti\n0.081283 0.500000 0.500000 Ti\n0.911734 0.500000 0.000000 Mn\n0.418002 0.500000 0.000000 Mn\n0.754980 0.000000 0.500000 Mn\n0.914081 0.841731 0.332191 Si\n0.417290 0.832992 0.326706 Si\n0.752242 0.330428 0.839274 Si\n0.252545 0.322483 0.841617 Si\n0.584224 0.837151 0.832088 Si\n0.079252 0.833798 0.844772 Si\n0.914081 0.158269 0.667809 Si\n0.417290 0.167008 0.673294 Si\n0.752242 0.669572 0.160726 Si\n0.252545 0.677517 0.158383 Si\n0.584224 0.162849 0.167912 Si\n0.079252 0.166202 0.155228 Si\n",
"nsites": 18,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Ti",
"density": 4.636138828287938,
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"volume": 231.1794921494916,
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"formula_full": "Ti3 Mn3 Si12",
"formula_reduced": "TiMnSi4",
"formula_anonymous": "ABC4",
"energy": -122.65890993,
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{
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{
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"formula_full": "Na2 In1 Ag1 Br6",
"formula_reduced": "Na2InAgBr6",
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"spacegroup": 225
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{
"id": "mp-557122",
"created_at": "2022-09-04T14:48:07.452470Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.684466 5.659228 0.000000\n-2.684466 5.659228 0.000000\n0.000000 3.639565 6.834246\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.303528 0.303528 0.154249 Se\n0.696472 0.696472 0.845751 Se\n0.850313 0.850313 0.667172 O\n0.671058 0.671058 0.071865 O\n0.149687 0.149687 0.332828 O\n0.328942 0.328942 0.928135 O\n0.631711 0.132346 0.205363 O\n0.368289 0.867654 0.794637 O\n0.132346 0.631711 0.205363 O\n0.867654 0.368289 0.794637 O\n",
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"spacegroup": 12
}
]
}