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{
"id": "mp-9429",
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"structure_string": "U2 Se6\n1.0\n4.034830 0.000000 0.000000\n0.000000 5.714253 0.000000\n0.000000 1.329903 10.110009\nU Se\n2 6\ndirect\n0.750000 0.782403 0.860674 U\n0.250000 0.217597 0.139326 U\n0.750000 0.384338 0.311639 Se\n0.250000 0.615662 0.688361 Se\n0.250000 0.734693 0.064780 Se\n0.750000 0.265307 0.935220 Se\n0.250000 0.031111 0.689617 Se\n0.750000 0.968889 0.310383 Se\n",
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{
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"updated_at": "2021-11-28T01:35:27.975000Z",
"spacegroup": 187
},
{
"id": "mp-1225695",
"created_at": "2022-09-04T14:41:49.137654Z",
"structure_string": "Cu1 Ni1\n1.0\n1.309856 -2.067449 0.000000\n1.309857 2.067449 0.000000\n0.000000 0.000000 4.140653\nCu Ni\n1 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
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"density": 9.05113306839456,
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"volume": 22.426286039980635,
"volume_molar": 6.752712562839319,
"formula_full": "Cu1 Ni1",
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"updated_at": "2021-11-28T01:35:27.181000Z",
"spacegroup": 65
},
{
"id": "mp-15121",
"created_at": "2022-09-04T14:41:49.149409Z",
"structure_string": "Rb2 Fe4 Te6\n1.0\n5.129413 -6.696949 0.000000\n5.129413 6.696949 0.000000\n0.000000 0.000000 5.614409\nRb Fe Te\n2 4 6\ndirect\n0.652196 0.347804 0.750000 Rb\n0.347804 0.652196 0.250000 Rb\n0.876080 0.876080 0.500000 Fe\n0.123920 0.123920 0.000000 Fe\n0.876080 0.876080 0.000000 Fe\n0.123920 0.123920 0.500000 Fe\n0.866272 0.133728 0.250000 Te\n0.133728 0.866272 0.750000 Te\n0.863148 0.619431 0.250000 Te\n0.136852 0.380569 0.750000 Te\n0.619431 0.863148 0.750000 Te\n0.380569 0.136852 0.250000 Te\n",
"nsites": 12,
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"elements": [
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"density": 4.993404914878359,
"density_atomic": 0.03111018140919755,
"volume": 385.7258124651201,
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"formula_full": "Rb2 Fe4 Te6",
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"formula_anonymous": "AB2C3",
"energy": -60.612287390000006,
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"updated_at": "2021-11-28T01:35:30.632000Z",
"spacegroup": 63
},
{
"id": "mp-1179919",
"created_at": "2022-09-04T14:41:49.155693Z",
"structure_string": "Pr1 As12 Ru4\n1.0\n-4.303442 4.303442 4.303442\n4.303442 -4.303442 4.303442\n4.303442 4.303442 -4.303442\nPr As Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.150000 0.800723 0.650724 As\n0.850000 0.199277 0.349276 As\n0.150000 0.499276 0.349276 As\n0.850000 0.500724 0.650724 As\n0.650724 0.150000 0.800723 As\n0.349276 0.850000 0.199277 As\n0.349276 0.150000 0.499276 As\n0.650724 0.850000 0.500724 As\n0.800723 0.650724 0.150000 As\n0.199277 0.349276 0.850000 As\n0.499276 0.349276 0.150000 As\n0.500724 0.650724 0.850000 As\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 17,
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"elements": [
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"As",
"Ru"
],
"chemical_system": "As-Pr-Ru",
"density": 7.522854684296768,
"density_atomic": 0.05332625287053805,
"volume": 318.79232244709704,
"volume_molar": 11.293013170492507,
"formula_full": "Pr1 As12 Ru4",
"formula_reduced": "Pr(As3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -105.63548645,
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"updated_at": "2021-11-28T01:35:30.438000Z",
"spacegroup": 204
},
{
"id": "mp-1206312",
"created_at": "2022-09-04T14:41:49.164679Z",
"structure_string": "Sm1 Cr2 Si2 C1\n1.0\n3.982086 0.000000 0.000000\n0.000000 3.982086 0.000000\n0.000000 0.000000 5.310703\nSm Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.267931 Si\n0.500000 0.500000 0.732069 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"Cr",
"Si",
"C"
],
"chemical_system": "C-Cr-Si-Sm",
"density": 6.359913089982454,
"density_atomic": 0.07124886753760144,
"volume": 84.21186479677748,
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"formula_full": "Sm1 Cr2 Si2 C1",
"formula_reduced": "SmCr2Si2C",
"formula_anonymous": "ABC2D2",
"energy": -46.65218671,
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"updated_at": "2021-11-28T01:35:27.881000Z",
"spacegroup": 123
},
{
"id": "mp-1208877",
"created_at": "2022-09-04T14:41:49.167121Z",
"structure_string": "Sr2 Eu1 Ta1 Cu2 O8\n1.0\n3.943722 0.000000 0.000000\n0.000000 3.943722 0.000000\n0.000000 0.000000 11.781661\nSr Eu Ta Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.200232 Sr\n0.500000 0.500000 0.799768 Sr\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.355711 Cu\n0.000000 0.000000 0.644289 Cu\n0.000000 0.000000 0.168369 O\n0.000000 0.000000 0.831631 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.367411 O\n0.000000 0.500000 0.632589 O\n0.500000 0.000000 0.367411 O\n0.500000 0.000000 0.632589 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cu-Eu-O-Sr-Ta",
"density": 6.91656699801306,
"density_atomic": 0.07640273880283925,
"volume": 183.2395044911628,
"volume_molar": 7.882100634560246,
"formula_full": "Sr2 Eu1 Ta1 Cu2 O8",
"formula_reduced": "Sr2EuTa(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -110.47184145,
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"updated_at": "2021-11-28T01:35:28.016000Z",
"spacegroup": 123
},
{
"id": "mp-6071",
"created_at": "2022-09-04T14:41:49.185764Z",
"structure_string": "Sr6 Li2 Ir2 O12\n1.0\n4.682899 -4.865518 0.000000\n4.682899 4.865518 0.000000\n-0.372359 0.000000 6.742711\nSr Li Ir O\n6 2 2 12\ndirect\n0.391754 0.108246 0.750000 Sr\n0.108246 0.750000 0.391754 Sr\n0.250000 0.608246 0.891754 Sr\n0.891754 0.250000 0.608246 Sr\n0.608246 0.891754 0.250000 Sr\n0.750000 0.391754 0.108246 Sr\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.281349 0.952798 0.084424 O\n0.415576 0.547202 0.218651 O\n0.218651 0.415576 0.547202 O\n0.547202 0.218651 0.415576 O\n0.084424 0.281349 0.952798 O\n0.952798 0.084424 0.281349 O\n0.915576 0.718651 0.047202 O\n0.047202 0.915576 0.718651 O\n0.452798 0.781349 0.584424 O\n0.781349 0.584424 0.452798 O\n0.584424 0.452798 0.781349 O\n0.718651 0.047202 0.915576 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.031371555052918,
"density_atomic": 0.07160020483742868,
"volume": 307.2616908003537,
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"formula_full": "Sr6 Li2 Ir2 O12",
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"updated_at": "2021-11-28T01:35:26.897000Z",
"spacegroup": 167
},
{
"id": "mp-1245274",
"created_at": "2022-09-04T14:41:49.192042Z",
"structure_string": "Ga50 As50\n1.0\n13.739200 -0.818752 -0.276891\n-0.762115 12.685021 -0.230927\n-0.290588 -0.278831 13.522266\nGa As\n50 50\ndirect\n0.120249 0.423066 0.939609 Ga\n0.884413 0.621088 0.629415 Ga\n0.957244 0.242324 0.627708 Ga\n0.364431 0.166670 0.795156 Ga\n0.996806 0.316864 0.808153 Ga\n0.882563 0.636317 0.924548 Ga\n0.820811 0.344689 0.046865 Ga\n0.729195 0.589093 0.012972 Ga\n0.481488 0.711303 0.315976 Ga\n0.114240 0.370448 0.145419 Ga\n0.995291 0.592635 0.335414 Ga\n0.542795 0.829767 0.965233 Ga\n0.791374 0.150161 0.410678 Ga\n0.936225 0.821087 0.582652 Ga\n0.597564 0.792581 0.786199 Ga\n0.840961 0.227253 0.193858 Ga\n0.712204 0.639672 0.484253 Ga\n0.846061 0.687820 0.354145 Ga\n0.768950 0.990780 0.686223 Ga\n0.543125 0.210432 0.324533 Ga\n0.356723 0.443744 0.816461 Ga\n0.367228 0.223490 0.393542 Ga\n0.082771 0.831907 0.470693 Ga\n0.544649 0.743003 0.136332 Ga\n0.086335 0.706556 0.747473 Ga\n0.516891 0.480331 0.372040 Ga\n0.350338 0.928153 0.525283 Ga\n0.674198 0.986436 0.053100 Ga\n0.176353 0.678777 0.030960 Ga\n0.972398 0.101237 0.201926 Ga\n0.508865 0.010013 0.341670 Ga\n0.543203 0.337158 0.568180 Ga\n0.752004 0.740191 0.708674 Ga\n0.285652 0.582678 0.303165 Ga\n0.792056 0.387223 0.562282 Ga\n0.392481 0.667859 0.939628 Ga\n0.600606 0.564461 0.229772 Ga\n0.687361 0.525476 0.658063 Ga\n0.312560 0.415994 0.106929 Ga\n0.764876 0.179109 0.825430 Ga\n0.355734 0.448093 0.554155 Ga\n0.643659 0.439384 0.820077 Ga\n0.232809 0.697820 0.536513 Ga\n0.258083 0.263301 0.978984 Ga\n0.438732 0.733368 0.559997 Ga\n0.941327 0.340698 0.448758 Ga\n0.548908 0.089820 0.948280 Ga\n0.826105 0.007543 0.938892 Ga\n0.312973 0.786104 0.369028 Ga\n0.129762 0.860887 0.025601 Ga\n0.365141 0.112527 0.984874 As\n0.980354 0.030069 0.638480 As\n0.328594 0.862418 0.799317 As\n0.281453 0.036628 0.373414 As\n0.195338 0.850241 0.655571 As\n0.544627 0.259741 0.835672 As\n0.815838 0.382981 0.305721 As\n0.128674 0.745942 0.311599 As\n0.714453 0.846085 0.534530 As\n0.749233 0.683186 0.183941 As\n0.217493 0.586620 0.866553 As\n0.230754 0.028451 0.089374 As\n0.317674 0.620567 0.120118 As\n0.352953 0.388580 0.291026 As\n0.418768 0.002181 0.701593 As\n0.546112 0.860866 0.452486 As\n0.956988 0.547249 0.783901 As\n0.587507 0.989793 0.779127 As\n0.202965 0.444101 0.431516 As\n0.999690 0.630525 0.071350 As\n0.763661 0.181425 0.618447 As\n0.013348 0.550361 0.516598 As\n0.254209 0.555390 0.668419 As\n0.728305 0.876963 0.205309 As\n0.648054 0.359426 0.412445 As\n0.126382 0.029873 0.521776 As\n0.014492 0.806711 0.166994 As\n0.095489 0.158607 0.061334 As\n0.421577 0.715357 0.746073 As\n0.590364 0.185600 0.670385 As\n0.668726 0.399186 0.139253 As\n0.854619 0.824550 0.863700 As\n0.083647 0.302254 0.334822 As\n0.526973 0.565229 0.549057 As\n0.089891 0.035638 0.794569 As\n0.563421 0.220775 0.139789 As\n0.849502 0.880682 0.417121 As\n0.506351 0.469065 0.075650 As\n0.959654 0.471983 0.174736 As\n0.034994 0.855244 0.860243 As\n0.104668 0.106680 0.349647 As\n0.559707 0.571529 0.929313 As\n0.368171 0.257836 0.577516 As\n0.216980 0.272891 0.794579 As\n0.885052 0.930052 0.115837 As\n0.679339 0.103655 0.217134 As\n0.112831 0.424197 0.599395 As\n0.819727 0.383276 0.868292 As\n0.981978 0.131526 0.907084 As\n0.353763 0.930669 0.238630 As\n",
"nsites": 100,
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"elements": [
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],
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"density": 5.118591761564709,
"density_atomic": 0.042621542859908296,
"volume": 2346.231348984422,
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"formula_full": "Ga50 As50",
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"spacegroup": 1
},
{
"id": "mp-757022",
"created_at": "2022-09-04T14:41:49.243360Z",
"structure_string": "Mn2 Co5 O12\n1.0\n4.253244 2.453834 0.000000\n-4.253244 2.453834 0.000000\n0.000000 1.987613 9.440227\nMn Co O\n2 5 12\ndirect\n0.767952 0.232048 0.500000 Mn\n0.248237 0.751763 0.000000 Mn\n0.913670 0.086330 0.000000 Co\n0.981804 0.540391 0.729566 Co\n0.459609 0.018196 0.270434 Co\n0.577567 0.422433 0.000000 Co\n0.427179 0.572821 0.500000 Co\n0.050213 0.244551 0.621234 O\n0.755449 0.949787 0.378766 O\n0.852311 0.360246 0.107556 O\n0.639754 0.147689 0.892444 O\n0.710300 0.514194 0.610526 O\n0.485806 0.289700 0.389474 O\n0.537255 0.723281 0.106563 O\n0.276719 0.462745 0.893437 O\n0.404481 0.840447 0.609290 O\n0.159553 0.595519 0.390710 O\n0.217783 0.044220 0.110358 O\n0.955780 0.782217 0.889642 O\n",
"nsites": 19,
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"elements": [
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"density": 5.026978387486862,
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"volume": 197.0506677305753,
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"formula_full": "Mn2 Co5 O12",
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"energy": -137.98665607,
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