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{
"id": "mp-4983",
"created_at": "2022-09-04T14:44:12.357146Z",
"structure_string": "Nd14 Al14 Co12\n1.0\n13.850959 0.000000 0.000000\n0.000000 13.850959 0.000000\n0.000000 0.000000 4.175154\nNd Al Co\n14 14 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.868493 0.368493 0.500000 Nd\n0.368493 0.131507 0.500000 Nd\n0.631507 0.868493 0.500000 Nd\n0.131507 0.631507 0.500000 Nd\n0.047686 0.261476 0.000000 Nd\n0.261476 0.952314 0.000000 Nd\n0.738524 0.047686 0.000000 Nd\n0.952314 0.738524 0.000000 Nd\n0.452314 0.761476 0.000000 Nd\n0.547686 0.238524 0.000000 Nd\n0.761476 0.547686 0.000000 Nd\n0.238524 0.452314 0.000000 Nd\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.714435 0.214435 0.500000 Al\n0.214435 0.285565 0.500000 Al\n0.785565 0.714435 0.500000 Al\n0.285565 0.785565 0.500000 Al\n0.138929 0.098129 0.500000 Al\n0.098129 0.861071 0.500000 Al\n0.901871 0.138929 0.500000 Al\n0.861071 0.901871 0.500000 Al\n0.361071 0.598129 0.500000 Al\n0.638929 0.401871 0.500000 Al\n0.598129 0.638929 0.500000 Al\n0.401871 0.361071 0.500000 Al\n0.573432 0.073432 0.500000 Co\n0.073432 0.426568 0.500000 Co\n0.926568 0.573432 0.500000 Co\n0.426568 0.926568 0.500000 Co\n0.335343 0.288483 0.000000 Co\n0.288483 0.664657 0.000000 Co\n0.711517 0.335343 0.000000 Co\n0.664657 0.711517 0.000000 Co\n0.164657 0.788483 0.000000 Co\n0.835343 0.211517 0.000000 Co\n0.788483 0.835343 0.000000 Co\n0.211517 0.164657 0.000000 Co\n",
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{
"id": "mp-1247595",
"created_at": "2022-09-04T14:44:12.423865Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O23\n1.0\n7.648315 0.000807 0.002582\n0.000807 7.648315 0.002582\n0.002623 0.002623 7.707227\nSr Ca Mn Cr O\n1 7 7 1 23\ndirect\n0.256269 0.256269 0.250652 Sr\n0.266125 0.266125 0.741880 Ca\n0.260454 0.742201 0.252719 Ca\n0.265813 0.736468 0.740979 Ca\n0.742201 0.260454 0.252719 Ca\n0.736468 0.265813 0.740979 Ca\n0.742014 0.742014 0.252758 Ca\n0.734293 0.734293 0.740924 Ca\n0.999326 0.999326 0.505487 Mn\n0.999257 0.502036 0.001672 Mn\n0.999275 0.501431 0.496300 Mn\n0.502036 0.999257 0.001672 Mn\n0.501431 0.999275 0.496300 Mn\n0.501050 0.501050 0.999389 Mn\n0.500739 0.500739 0.498092 Mn\n0.998674 0.998674 0.987088 Cr\n0.995731 0.995731 0.758375 O\n0.995887 0.497877 0.249972 O\n0.998119 0.503521 0.750339 O\n0.497877 0.995887 0.249972 O\n0.503521 0.998119 0.750339 O\n0.503069 0.503069 0.249628 O\n0.501173 0.501173 0.748897 O\n0.238704 0.996792 0.026613 O\n0.247720 0.995724 0.482271 O\n0.249491 0.503288 0.991322 O\n0.250165 0.502798 0.508963 O\n0.760528 0.998870 0.035315 O\n0.752811 0.999133 0.471690 O\n0.750596 0.501369 0.993360 O\n0.749668 0.501540 0.506900 O\n0.996792 0.238704 0.026613 O\n0.995724 0.247720 0.482271 O\n0.998870 0.760528 0.035315 O\n0.999133 0.752811 0.471690 O\n0.503288 0.249491 0.991322 O\n0.502798 0.250165 0.508963 O\n0.501369 0.750596 0.993360 O\n0.501540 0.749668 0.506900 O\n",
"nsites": 39,
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"elements": [
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"Cr",
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],
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"density": 4.319284956204827,
"density_atomic": 0.08650376868667146,
"volume": 450.84740921824294,
"volume_molar": 6.961709127163028,
"formula_full": "Sr1 Ca7 Mn7 Cr1 O23",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -299.39036128,
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"spacegroup": 8
},
{
"id": "mp-1190588",
"created_at": "2022-09-04T14:44:13.660959Z",
"structure_string": "Ba2 Cd1 B6 O12\n1.0\n6.293109 -3.615579 0.000000\n6.293109 3.615579 0.000000\n4.215851 0.000000 5.907812\nBa Cd B O\n2 1 6 12\ndirect\n0.791466 0.791466 0.791466 Ba\n0.208534 0.208534 0.208534 Ba\n0.000000 0.000000 0.000000 Cd\n0.367534 0.632891 0.756378 B\n0.632891 0.756378 0.367534 B\n0.756378 0.367534 0.632891 B\n0.632466 0.367109 0.243622 B\n0.367109 0.243622 0.632466 B\n0.243622 0.632466 0.367109 B\n0.163383 0.663898 0.914266 O\n0.663898 0.914266 0.163383 O\n0.914266 0.163383 0.663898 O\n0.836617 0.336102 0.085734 O\n0.336102 0.085734 0.836617 O\n0.085734 0.836617 0.336102 O\n0.542410 0.422269 0.797852 O\n0.422269 0.797852 0.542410 O\n0.797852 0.542410 0.422269 O\n0.457590 0.577731 0.202148 O\n0.577731 0.202148 0.457590 O\n0.202148 0.457590 0.577731 O\n",
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],
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"density": 3.977258358340241,
"density_atomic": 0.0781123175293196,
"volume": 268.8436429007194,
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"formula_full": "Ba2 Cd1 B6 O12",
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"updated_at": "2021-11-28T01:36:30.219000Z",
"spacegroup": 148
},
{
"id": "mp-561894",
"created_at": "2022-09-04T14:44:13.687805Z",
"structure_string": "Ba4 Co2 Mo2 O12\n1.0\n3.309117 -4.683575 -0.000053\n5.095083 0.089437 8.601118\n-5.096498 -0.090561 2.867748\nBa Co Mo O\n4 2 2 12\ndirect\n0.249980 0.125044 0.625037 Ba\n0.249980 0.625044 0.125037 Ba\n0.750020 0.374956 0.874963 Ba\n0.750020 0.874956 0.374963 Ba\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.750000 0.750000 Mo\n0.500000 0.250000 0.250000 Mo\n0.732276 0.633841 0.098447 O\n0.732276 0.133841 0.598446 O\n0.267724 0.866159 0.401554 O\n0.267724 0.366159 0.901553 O\n0.741930 0.870772 0.870841 O\n0.741930 0.370772 0.370841 O\n0.741575 0.629050 0.629047 O\n0.741575 0.129050 0.129047 O\n0.258425 0.870950 0.870953 O\n0.258425 0.370950 0.370953 O\n0.258070 0.629228 0.629159 O\n0.258070 0.129228 0.129159 O\n",
"nsites": 20,
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"density_atomic": 0.07215861766196882,
"volume": 277.16717209981965,
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"formula_full": "Ba4 Co2 Mo2 O12",
"formula_reduced": "Ba2CoMoO6",
"formula_anonymous": "ABC2D6",
"energy": -152.09096082000002,
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"updated_at": "2021-11-28T01:36:33.605000Z",
"spacegroup": 139
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{
"id": "mp-1203184",
"created_at": "2022-09-04T14:44:13.692483Z",
"structure_string": "V4 P4 O28\n1.0\n7.486657 0.000000 0.000000\n0.000000 7.532741 0.000000\n0.000000 1.948768 9.523709\nV P O\n4 4 28\ndirect\n0.150008 0.508713 0.280885 V\n0.650008 0.491287 0.219115 V\n0.849992 0.491287 0.719115 V\n0.349992 0.508713 0.780885 V\n0.157655 0.744549 0.522207 P\n0.657655 0.255451 0.977793 P\n0.842345 0.255451 0.477793 P\n0.342345 0.744549 0.022207 P\n0.145371 0.698082 0.369526 O\n0.645371 0.301918 0.130474 O\n0.854629 0.301918 0.630474 O\n0.354629 0.698082 0.869526 O\n0.317538 0.622776 0.597281 O\n0.817538 0.377224 0.902719 O\n0.682462 0.377224 0.402719 O\n0.182462 0.622776 0.097281 O\n0.981564 0.658129 0.595792 O\n0.481564 0.341871 0.904208 O\n0.018436 0.341871 0.404208 O\n0.518436 0.658129 0.095792 O\n0.187015 0.938423 0.518683 O\n0.687015 0.061577 0.981317 O\n0.812985 0.061577 0.481317 O\n0.312985 0.938423 0.018683 O\n0.100870 0.221103 0.148963 O\n0.600870 0.778897 0.351037 O\n0.899130 0.778897 0.851037 O\n0.399130 0.221103 0.648963 O\n0.145999 0.432806 0.808854 O\n0.645999 0.567194 0.691146 O\n0.854001 0.567194 0.191146 O\n0.354001 0.432806 0.308854 O\n0.509901 0.913608 0.305044 O\n0.009901 0.086392 0.194956 O\n0.490099 0.086392 0.694956 O\n0.990099 0.913608 0.805044 O\n",
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"chemical_system": "O-P-V",
"density": 2.398085068888428,
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"spacegroup": 14
},
{
"id": "mp-1210868",
"created_at": "2022-09-04T14:44:12.333613Z",
"structure_string": "Nd14 Br6 O36\n1.0\n7.863092 -13.619274 0.000000\n7.863092 13.619274 0.000000\n0.000000 0.000000 4.389023\nNd Br O\n14 6 36\ndirect\n0.530169 0.874179 0.750000 Nd\n0.469831 0.125821 0.250000 Nd\n0.344010 0.469831 0.750000 Nd\n0.655990 0.530169 0.250000 Nd\n0.125821 0.655990 0.750000 Nd\n0.874179 0.344010 0.250000 Nd\n0.890009 0.151477 0.750000 Nd\n0.109991 0.848523 0.250000 Nd\n0.261468 0.109991 0.750000 Nd\n0.738532 0.890009 0.250000 Nd\n0.848523 0.738532 0.750000 Nd\n0.151477 0.261468 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.250000 Nd\n0.557770 0.616905 0.750000 Br\n0.442230 0.383095 0.250000 Br\n0.059135 0.442230 0.750000 Br\n0.940865 0.557770 0.250000 Br\n0.383095 0.940865 0.750000 Br\n0.616905 0.059135 0.250000 Br\n0.833929 0.358840 0.750000 O\n0.166071 0.641160 0.250000 O\n0.524911 0.166071 0.750000 O\n0.475089 0.833929 0.250000 O\n0.641160 0.475089 0.750000 O\n0.358840 0.524911 0.250000 O\n0.721345 0.969750 0.750000 O\n0.278655 0.030250 0.250000 O\n0.248405 0.278655 0.750000 O\n0.751595 0.721345 0.250000 O\n0.030250 0.751595 0.750000 O\n0.969750 0.248405 0.250000 O\n0.812482 0.970163 0.750000 O\n0.187518 0.029837 0.250000 O\n0.157682 0.187518 0.750000 O\n0.842318 0.812482 0.250000 O\n0.029837 0.842318 0.750000 O\n0.970163 0.157682 0.250000 O\n0.822489 0.259086 0.750000 O\n0.177511 0.740914 0.250000 O\n0.436597 0.177511 0.750000 O\n0.563403 0.822489 0.250000 O\n0.740914 0.563403 0.750000 O\n0.259086 0.436597 0.250000 O\n0.744002 0.813781 0.750000 O\n0.255998 0.186219 0.250000 O\n0.069779 0.255998 0.750000 O\n0.930221 0.744002 0.250000 O\n0.186219 0.930221 0.750000 O\n0.813781 0.069779 0.250000 O\n0.435507 0.703905 0.750000 O\n0.564493 0.296095 0.250000 O\n0.268398 0.564493 0.750000 O\n0.731602 0.435507 0.250000 O\n0.296095 0.731602 0.750000 O\n0.703905 0.268398 0.250000 O\n",
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{
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"structure_string": "Pr3 In3 Pt3\n1.0\n3.885549 -6.729969 0.000000\n3.885549 6.729969 0.000000\n0.000000 0.000000 4.106357\nPr In Pt\n3 3 3\ndirect\n0.591623 0.000000 0.000000 Pr\n0.000000 0.591623 0.000000 Pr\n0.408377 0.408377 0.000000 Pr\n0.251142 0.000000 0.500000 In\n0.000000 0.251142 0.500000 In\n0.748858 0.748858 0.500000 In\n0.333333 0.666667 0.500000 Pt\n0.666667 0.333333 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Al4 Ru2\n1.0\n0.000000 4.029420 4.420188\n2.370067 0.000000 4.420188\n2.370067 4.029420 0.000000\nAl Ru\n4 2\ndirect\n0.579071 0.920929 0.579071 Al\n0.920929 0.579071 0.920929 Al\n0.670929 0.329071 0.670929 Al\n0.329071 0.670929 0.329071 Al\n0.250000 0.250000 0.250000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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{
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}