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{
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"results": [
{
"id": "mp-558541",
"created_at": "2022-09-04T14:43:35.249682Z",
"structure_string": "H18 C6 Se2 S2 N4 Cl2\n1.0\n5.693720 0.000000 0.000000\n1.772237 8.112794 0.000000\n1.314418 2.847839 8.657813\nH C Se S N Cl\n18 6 2 2 4 2\ndirect\n0.548042 0.045748 0.837455 H\n0.285897 0.856553 0.067416 H\n0.630177 0.646763 0.000928 H\n0.180794 0.092307 0.515327 H\n0.198025 0.197090 0.306500 H\n0.801975 0.802910 0.693500 H\n0.714103 0.143447 0.932584 H\n0.157973 0.505295 0.867092 H\n0.141560 0.276023 0.932834 H\n0.451958 0.954252 0.162545 H\n0.819206 0.907693 0.484673 H\n0.813925 0.135276 0.739550 H\n0.842027 0.494705 0.132908 H\n0.369823 0.353237 0.999072 H\n0.186075 0.864724 0.260450 H\n0.858440 0.723977 0.067166 H\n0.983884 0.688745 0.566308 H\n0.016116 0.311255 0.433692 H\n0.175154 0.215055 0.420194 C\n0.259915 0.372409 0.903636 C\n0.824846 0.784945 0.579806 C\n0.657051 0.145881 0.822323 C\n0.740085 0.627591 0.096364 C\n0.342949 0.854119 0.177677 C\n0.447383 0.310282 0.440390 Se\n0.552617 0.689718 0.559610 Se\n0.533195 0.650233 0.256340 S\n0.466805 0.349767 0.743660 S\n0.705845 0.644607 0.376632 N\n0.294155 0.355393 0.623368 N\n0.655665 0.476963 0.700325 N\n0.344335 0.523037 0.299675 N\n0.720365 0.156068 0.204921 Cl\n0.279635 0.843932 0.795079 Cl\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.0850166839090837,
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"formula_full": "H18 C6 Se2 S2 N4 Cl2",
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"updated_at": "2021-11-28T01:36:20.857000Z",
"spacegroup": 2
},
{
"id": "mp-1193081",
"created_at": "2022-09-04T14:43:35.476052Z",
"structure_string": "Cs12 Cr4 O14\n1.0\n-5.976991 -0.000127 4.282697\n-0.000234 -9.932075 -0.000032\n5.994024 0.000168 8.120148\nCs Cr O\n12 4 14\ndirect\n0.624047 0.286007 0.720062 Cs\n0.875976 0.786000 0.779941 Cs\n0.375964 0.713995 0.279942 Cs\n0.124036 0.214012 0.220054 Cs\n0.252677 0.972762 0.549536 Cs\n0.247344 0.472757 0.950466 Cs\n0.747340 0.027262 0.450470 Cs\n0.752680 0.527241 0.049538 Cs\n0.370464 0.855624 0.916535 Cs\n0.129540 0.355632 0.583471 Cs\n0.629547 0.144397 0.083462 Cs\n0.870452 0.644370 0.416535 Cs\n0.045102 0.133705 0.872210 Cr\n0.545006 0.366232 0.372218 Cr\n0.454904 0.633794 0.627772 Cr\n0.954926 0.866216 0.127786 Cr\n0.500009 0.500002 0.499976 O\n0.000019 0.999995 0.000009 O\n0.549925 0.582449 0.784155 O\n0.950086 0.082443 0.715805 O\n0.450064 0.417582 0.215820 O\n0.049928 0.917548 0.284187 O\n0.568314 0.782474 0.569225 O\n0.931716 0.282433 0.930770 O\n0.431630 0.217512 0.430795 O\n0.068342 0.717512 0.069231 O\n0.214169 0.660579 0.638246 O\n0.285848 0.160568 0.861767 O\n0.785753 0.339462 0.361764 O\n0.714190 0.839435 0.138251 O\n",
"nsites": 30,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Cs-O",
"density": 4.566650927396978,
"density_atomic": 0.04070522891437854,
"volume": 737.0060505765373,
"volume_molar": 14.794513925145289,
"formula_full": "Cs12 Cr4 O14",
"formula_reduced": "Cs6Cr2O7",
"formula_anonymous": "A2B6C7",
"energy": -174.51286432,
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"total_magnetization": 4e-07,
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"updated_at": "2021-11-28T01:36:16.120000Z",
"spacegroup": 14
},
{
"id": "mp-640470",
"created_at": "2022-09-04T14:43:35.251355Z",
"structure_string": "Pu4 In2 Pt4\n1.0\n7.915305 0.000000 0.000000\n0.000000 7.915305 0.000000\n0.000000 0.000000 3.760671\nPu In Pt\n4 2 4\ndirect\n0.668079 0.168079 0.500000 Pu\n0.168079 0.331921 0.500000 Pu\n0.331921 0.831921 0.500000 Pu\n0.831921 0.668079 0.500000 Pu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.866332 0.366332 0.000000 Pt\n0.633668 0.866332 0.000000 Pt\n0.133668 0.633668 0.000000 Pt\n0.366332 0.133668 0.000000 Pt\n",
"nsites": 10,
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],
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"density": 13.996568345888535,
"density_atomic": 0.042442342976149565,
"volume": 235.61375972150006,
"volume_molar": 14.188992260356917,
"formula_full": "Pu4 In2 Pt4",
"formula_reduced": "Pu2InPt2",
"formula_anonymous": "AB2C2",
"energy": -94.26264739,
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"updated_at": "2021-11-28T01:36:22.447000Z",
"spacegroup": 127
},
{
"id": "mp-640044",
"created_at": "2022-09-04T14:43:35.397756Z",
"structure_string": "Pu4 Sn2 Pd4\n1.0\n7.567178 0.000000 0.000000\n0.000000 7.567178 0.000000\n0.000000 0.000000 3.825313\nPu Sn Pd\n4 2 4\ndirect\n0.674603 0.174603 0.500000 Pu\n0.174603 0.325397 0.500000 Pu\n0.325397 0.825397 0.500000 Pu\n0.825397 0.674603 0.500000 Pu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.870075 0.370075 0.000000 Pd\n0.370075 0.129925 0.000000 Pd\n0.629925 0.870075 0.000000 Pd\n0.129925 0.629925 0.000000 Pd\n",
"nsites": 10,
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"Pd"
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"chemical_system": "Pd-Pu-Sn",
"density": 12.425665886358633,
"density_atomic": 0.04565255873969934,
"volume": 219.0457725933339,
"volume_molar": 13.19124475440007,
"formula_full": "Pu4 Sn2 Pd4",
"formula_reduced": "Pu2SnPd2",
"formula_anonymous": "AB2C2",
"energy": -83.83469947,
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"updated_at": "2021-11-28T01:36:14.441000Z",
"spacegroup": 127
},
{
"id": "mp-1195469",
"created_at": "2022-09-04T14:43:34.297402Z",
"structure_string": "Ba8 Ge8 S24\n1.0\n5.835115 0.000000 0.000000\n0.000000 13.551095 0.000000\n0.000000 6.724819 14.105682\nBa Ge S\n8 8 24\ndirect\n0.740491 0.393807 0.136519 Ba\n0.240491 0.106193 0.863481 Ba\n0.259509 0.606193 0.863481 Ba\n0.759509 0.893807 0.136519 Ba\n0.246944 0.030337 0.362967 Ba\n0.746944 0.469663 0.637033 Ba\n0.753056 0.969663 0.637033 Ba\n0.253056 0.530337 0.362967 Ba\n0.840735 0.266624 0.425374 Ge\n0.340735 0.233376 0.574626 Ge\n0.159265 0.733376 0.574626 Ge\n0.659265 0.766624 0.425374 Ge\n0.155451 0.193133 0.074937 Ge\n0.655451 0.306867 0.925063 Ge\n0.844549 0.806867 0.925063 Ge\n0.344549 0.693133 0.074937 Ge\n0.756734 0.432567 0.321604 S\n0.256734 0.067433 0.678396 S\n0.243266 0.567433 0.678396 S\n0.743266 0.932567 0.321604 S\n0.235167 0.261409 0.424665 S\n0.735167 0.238591 0.575335 S\n0.764833 0.738591 0.575335 S\n0.264833 0.761409 0.424665 S\n0.749871 0.124588 0.400117 S\n0.249871 0.375412 0.599883 S\n0.250129 0.875412 0.599883 S\n0.750129 0.624588 0.400117 S\n0.237451 0.255610 0.179124 S\n0.737451 0.244390 0.820876 S\n0.762549 0.744390 0.820876 S\n0.262549 0.755610 0.179124 S\n0.760766 0.186397 0.074930 S\n0.260766 0.313603 0.925070 S\n0.239234 0.813603 0.925070 S\n0.739234 0.686397 0.074930 S\n0.248359 0.026154 0.100568 S\n0.748359 0.473846 0.899432 S\n0.751641 0.973846 0.899432 S\n0.251641 0.526154 0.100568 S\n",
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"elements": [
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"Ge",
"S"
],
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"density": 3.646468550650359,
"density_atomic": 0.03586262647963889,
"volume": 1115.3672758103792,
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"formula_full": "Ba8 Ge8 S24",
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"updated_at": "2021-11-28T01:36:19.180000Z",
"spacegroup": 14
},
{
"id": "mp-556500",
"created_at": "2022-09-04T14:43:35.825110Z",
"structure_string": "N2 Cl2 O2 F8\n1.0\n-3.081409 3.081409 5.502929\n3.081409 -3.081409 5.502929\n3.081409 3.081409 -5.502929\nN Cl O F\n2 2 2 8\ndirect\n0.329214 0.329214 0.000000 N\n0.829214 0.829214 0.000000 N\n0.500053 0.000053 0.500000 Cl\n0.000053 0.500053 0.500000 Cl\n0.728571 0.728571 0.000000 O\n0.228571 0.228571 0.000000 O\n0.970580 0.755596 0.500000 F\n0.534768 0.034768 0.813051 F\n0.255596 0.470580 0.500000 F\n0.034768 0.221717 0.500000 F\n0.470580 0.970580 0.214984 F\n0.721717 0.534768 0.500000 F\n0.755596 0.255596 0.785016 F\n0.221717 0.721717 0.186949 F\n",
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"elements": [
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"density": 2.247697071579463,
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"volume": 209.00303573016055,
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"formula_full": "N2 Cl2 O2 F8",
"formula_reduced": "NClOF4",
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"energy": -58.58460330999999,
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"spacegroup": 108
},
{
"id": "mp-13925",
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"structure_string": "Cs2 Na1 Y1 F6\n1.0\n0.000000 4.600704 4.600704\n4.600704 0.000000 4.600704\n4.600704 4.600704 0.000000\nCs Na Y F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.760719 0.760719 0.239281 F\n0.760719 0.239281 0.760719 F\n0.239281 0.760719 0.239281 F\n0.760719 0.239281 0.239281 F\n0.239281 0.239281 0.760719 F\n0.239281 0.760719 0.760719 F\n",
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"volume": 194.76139351969945,
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"formula_full": "Cs2 Na1 Y1 F6",
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{
"id": "mp-29388",
"created_at": "2022-09-04T14:43:35.517120Z",
"structure_string": "K8 Ge8 Se20\n1.0\n11.913123 0.000000 0.000000\n0.000000 10.074855 0.000000\n0.000000 0.027623 10.434394\nK Ge Se\n8 8 20\ndirect\n0.492519 0.638359 0.666051 K\n0.992519 0.361641 0.333949 K\n0.507481 0.361641 0.333949 K\n0.007481 0.638359 0.666051 K\n0.750000 0.040777 0.581498 K\n0.250000 0.959223 0.418502 K\n0.750000 0.406220 0.892595 K\n0.250000 0.593780 0.107405 K\n0.087891 0.232949 0.736812 Ge\n0.587891 0.767051 0.263188 Ge\n0.912109 0.767051 0.263188 Ge\n0.412109 0.232949 0.736812 Ge\n0.750000 0.088648 0.179213 Ge\n0.250000 0.911352 0.820787 Ge\n0.750000 0.798646 0.946051 Ge\n0.250000 0.201354 0.053949 Ge\n0.574098 0.316289 0.643710 Se\n0.074098 0.683711 0.356290 Se\n0.425902 0.683711 0.356290 Se\n0.925902 0.316289 0.643710 Se\n0.083387 0.296290 0.959040 Se\n0.583387 0.703710 0.040960 Se\n0.916613 0.703710 0.040960 Se\n0.416613 0.296290 0.959040 Se\n0.084872 0.994839 0.711093 Se\n0.584872 0.005161 0.288907 Se\n0.915128 0.005161 0.288907 Se\n0.415128 0.994839 0.711093 Se\n0.750000 0.315850 0.199554 Se\n0.250000 0.684150 0.800446 Se\n0.750000 0.734516 0.733319 Se\n0.250000 0.265484 0.266681 Se\n0.750000 0.035858 0.955665 Se\n0.250000 0.964142 0.044335 Se\n0.750000 0.674756 0.372596 Se\n0.250000 0.325244 0.627404 Se\n",
"nsites": 36,
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"volume": 1252.3671335592774,
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"formula_full": "K8 Ge8 Se20",
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{
"id": "mp-1102897",
"created_at": "2022-09-04T14:43:35.662891Z",
"structure_string": "Eu4 Zn4 Pd4\n1.0\n4.573203 0.000000 0.000000\n0.000000 7.239279 0.000000\n0.000000 0.000000 7.816079\nEu Zn Pd\n4 4 4\ndirect\n0.250000 0.013027 0.305580 Eu\n0.250000 0.513027 0.194420 Eu\n0.750000 0.986973 0.694420 Eu\n0.750000 0.486973 0.805580 Eu\n0.250000 0.666055 0.576402 Zn\n0.250000 0.166055 0.923598 Zn\n0.750000 0.333945 0.423598 Zn\n0.750000 0.833945 0.076402 Zn\n0.250000 0.293209 0.601109 Pd\n0.250000 0.793209 0.898891 Pd\n0.750000 0.706791 0.398891 Pd\n0.750000 0.206791 0.101109 Pd\n",
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"formula_full": "Eu4 Zn4 Pd4",
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{
"id": "mp-662",
"created_at": "2022-09-04T14:43:35.664370Z",
"structure_string": "Ni2 Se2\n1.0\n1.845917 -3.197223 0.000000\n1.845917 3.197223 0.000000\n0.000000 0.000000 5.215140\nNi Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"formula_full": "Ni2 Se2",
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{
"id": "mp-1195063",
"created_at": "2022-09-04T14:43:35.665724Z",
"structure_string": "Ba2 Dy4 Si6 O20\n1.0\n12.302679 0.000000 0.000000\n0.000000 5.456560 0.000000\n0.000000 1.949658 6.653364\nBa Dy Si O\n2 4 6 20\ndirect\n0.250000 0.237581 0.017881 Ba\n0.750000 0.762419 0.982119 Ba\n0.098448 0.839703 0.685369 Dy\n0.598448 0.160297 0.314631 Dy\n0.901552 0.160297 0.314631 Dy\n0.401552 0.839703 0.685369 Dy\n0.250000 0.416248 0.489347 Si\n0.750000 0.583752 0.510653 Si\n0.062281 0.696083 0.213675 Si\n0.562281 0.303917 0.786325 Si\n0.937719 0.303917 0.786325 Si\n0.437719 0.696083 0.213675 Si\n0.250000 0.626498 0.616010 O\n0.750000 0.373502 0.383990 O\n0.250000 0.122217 0.633446 O\n0.750000 0.877783 0.366554 O\n0.142856 0.451050 0.339284 O\n0.642856 0.548950 0.660716 O\n0.857144 0.548950 0.660716 O\n0.357144 0.451050 0.339284 O\n0.945872 0.567961 0.190891 O\n0.445872 0.432039 0.809109 O\n0.054128 0.432039 0.809109 O\n0.554128 0.567961 0.190891 O\n0.123904 0.832944 0.003238 O\n0.623904 0.167056 0.996762 O\n0.876096 0.167056 0.996762 O\n0.376096 0.832944 0.003238 O\n0.051974 0.899344 0.350885 O\n0.551974 0.100656 0.649115 O\n0.948026 0.100656 0.649115 O\n0.448026 0.899344 0.350885 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Dy",
"Si",
"O"
],
"chemical_system": "Ba-Dy-O-Si",
"density": 5.25386592027256,
"density_atomic": 0.0716456895205007,
"volume": 446.6423620759979,
"volume_molar": 8.405447418126704,
"formula_full": "Ba2 Dy4 Si6 O20",
"formula_reduced": "BaDy2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -269.15610801,
"energy_per_atom": -8.4111283753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.41610801,
"band_gap": 4.8053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.876000Z",
"spacegroup": 11
},
{
"id": "mp-726886",
"created_at": "2022-09-04T14:43:35.885568Z",
"structure_string": "Cd3 P6 O24\n1.0\n6.157290 -10.664738 0.000000\n6.157290 10.664738 0.000000\n0.000000 0.000000 5.525117\nCd P O\n3 6 24\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.185585 0.643411 0.508882 P\n0.457825 0.814415 0.508882 P\n0.356589 0.542175 0.508882 P\n0.814415 0.356589 0.491118 P\n0.542175 0.185585 0.491118 P\n0.643411 0.457825 0.491118 P\n0.226708 0.539528 0.448631 O\n0.312820 0.773292 0.448631 O\n0.460472 0.687180 0.448631 O\n0.773292 0.460472 0.551369 O\n0.687180 0.226708 0.551369 O\n0.539528 0.312820 0.551369 O\n0.158898 0.645289 0.775882 O\n0.486391 0.841102 0.775882 O\n0.354711 0.513609 0.775882 O\n0.841102 0.354711 0.224118 O\n0.513609 0.158898 0.224118 O\n0.645289 0.486391 0.224118 O\n0.087445 0.623937 0.328001 O\n0.536492 0.912555 0.328001 O\n0.376063 0.463508 0.328001 O\n0.912555 0.376063 0.671999 O\n0.463508 0.087445 0.671999 O\n0.623937 0.536492 0.671999 O\n0.887485 0.622554 0.990337 O\n0.735069 0.112515 0.990337 O\n0.377446 0.264931 0.990337 O\n0.112515 0.377446 0.009663 O\n0.264931 0.887485 0.009663 O\n0.622554 0.735069 0.009663 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 2.0757469100341748,
"density_atomic": 0.045478137013284535,
"volume": 725.6233910892267,
"volume_molar": 13.24183696935713,
"formula_full": "Cd3 P6 O24",
"formula_reduced": "Cd(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -206.32068517,
"energy_per_atom": -6.2521419748484846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.83268517,
"band_gap": 0.2756000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.948000Z",
"spacegroup": 147
}
]
}