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{
"id": "mp-1214473",
"created_at": "2022-09-04T14:45:27.016052Z",
"structure_string": "Ba4 Sm8 Co8 O24\n1.0\n5.610994 0.000000 0.000000\n0.000000 5.677422 0.000000\n0.000000 0.000000 19.982114\nBa Sm Co O\n4 8 8 24\ndirect\n0.226377 0.738926 0.000000 Ba\n0.773623 0.261074 0.000000 Ba\n0.273623 0.238926 0.500000 Ba\n0.726377 0.761074 0.500000 Ba\n0.245659 0.260202 0.315071 Sm\n0.754341 0.739798 0.684929 Sm\n0.754341 0.739798 0.315071 Sm\n0.254341 0.760202 0.184929 Sm\n0.245659 0.260202 0.684929 Sm\n0.745659 0.239798 0.815071 Sm\n0.745659 0.239798 0.184929 Sm\n0.254341 0.760202 0.815071 Sm\n0.249186 0.256787 0.100541 Co\n0.750814 0.743213 0.899459 Co\n0.750814 0.743213 0.100541 Co\n0.250814 0.756787 0.399459 Co\n0.249186 0.256787 0.899459 Co\n0.749186 0.243213 0.600541 Co\n0.749186 0.243213 0.399459 Co\n0.250814 0.756787 0.600541 Co\n0.000000 0.000000 0.110030 O\n0.000000 0.000000 0.889970 O\n0.500000 0.500000 0.389970 O\n0.500000 0.500000 0.610030 O\n0.287827 0.224896 0.000000 O\n0.712173 0.775104 0.000000 O\n0.212173 0.724896 0.500000 O\n0.787827 0.275104 0.500000 O\n0.315528 0.173280 0.208070 O\n0.684472 0.826720 0.791930 O\n0.684472 0.826720 0.208070 O\n0.184472 0.673280 0.291930 O\n0.315528 0.173280 0.791930 O\n0.815528 0.326720 0.708070 O\n0.815528 0.326720 0.291930 O\n0.184472 0.673280 0.708070 O\n0.000000 0.000000 0.384654 O\n0.000000 0.000000 0.615346 O\n0.500000 0.500000 0.115346 O\n0.500000 0.500000 0.884654 O\n0.000000 0.500000 0.124404 O\n0.000000 0.500000 0.875596 O\n0.500000 0.000000 0.375596 O\n0.500000 0.000000 0.624404 O\n",
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{
"id": "mp-1194994",
"created_at": "2022-09-04T14:45:27.374204Z",
"structure_string": "K4 Zn4 As12 F72\n1.0\n9.723285 0.000000 0.000000\n0.000000 10.670501 0.000000\n0.000000 0.000000 14.308293\nK Zn As F\n4 4 12 72\ndirect\n0.524832 0.922728 0.750000 K\n0.975168 0.422728 0.750000 K\n0.475168 0.077272 0.250000 K\n0.024832 0.577272 0.250000 K\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.106686 0.022849 0.750000 As\n0.393314 0.522849 0.750000 As\n0.893314 0.977151 0.250000 As\n0.606686 0.477151 0.250000 As\n0.694372 0.203562 0.549203 As\n0.805628 0.703562 0.950797 As\n0.305628 0.796438 0.049203 As\n0.194372 0.296438 0.450797 As\n0.305628 0.796438 0.450797 As\n0.194372 0.296438 0.049203 As\n0.694372 0.203562 0.950797 As\n0.805628 0.703562 0.549203 As\n0.106625 0.024672 0.622085 F\n0.393375 0.524672 0.877915 F\n0.893375 0.975328 0.122085 F\n0.606625 0.475328 0.377915 F\n0.893375 0.975328 0.377915 F\n0.606625 0.475328 0.122085 F\n0.106625 0.024672 0.877915 F\n0.393375 0.524672 0.622085 F\n0.156187 0.866019 0.750000 F\n0.343813 0.366019 0.750000 F\n0.843813 0.133981 0.250000 F\n0.656187 0.633981 0.250000 F\n0.281002 0.066417 0.750000 F\n0.218998 0.566417 0.750000 F\n0.718998 0.933583 0.250000 F\n0.781002 0.433583 0.250000 F\n0.061349 0.182718 0.750000 F\n0.438651 0.682718 0.750000 F\n0.938651 0.817282 0.250000 F\n0.561349 0.317282 0.250000 F\n0.933262 0.981387 0.750000 F\n0.566738 0.481387 0.750000 F\n0.066738 0.018613 0.250000 F\n0.433262 0.518613 0.250000 F\n0.824217 0.078654 0.554668 F\n0.675783 0.578654 0.945332 F\n0.175783 0.921346 0.054668 F\n0.324217 0.421346 0.445332 F\n0.175783 0.921346 0.445332 F\n0.324217 0.421346 0.054668 F\n0.824217 0.078654 0.945332 F\n0.675783 0.578654 0.554668 F\n0.791587 0.283877 0.466725 F\n0.708413 0.783877 0.033275 F\n0.208413 0.716123 0.966725 F\n0.291587 0.216123 0.533275 F\n0.208413 0.716123 0.533275 F\n0.291587 0.216123 0.966725 F\n0.791587 0.283877 0.033275 F\n0.708413 0.783877 0.466725 F\n0.607013 0.123845 0.460103 F\n0.892987 0.623845 0.039897 F\n0.392987 0.876155 0.960103 F\n0.107013 0.376155 0.539897 F\n0.392987 0.876155 0.539897 F\n0.107013 0.376155 0.960103 F\n0.607013 0.123845 0.039897 F\n0.892987 0.623845 0.460103 F\n0.564935 0.327701 0.548004 F\n0.935065 0.827701 0.951996 F\n0.435065 0.672299 0.048004 F\n0.064935 0.172299 0.451996 F\n0.435065 0.672299 0.451996 F\n0.064935 0.172299 0.048004 F\n0.564935 0.327701 0.951996 F\n0.935065 0.827701 0.548004 F\n0.597534 0.121772 0.632885 F\n0.902466 0.621772 0.867115 F\n0.402466 0.878228 0.132885 F\n0.097534 0.378228 0.367115 F\n0.402466 0.878228 0.367115 F\n0.097534 0.378228 0.132885 F\n0.597534 0.121772 0.867115 F\n0.902466 0.621772 0.632885 F\n0.780802 0.282105 0.639998 F\n0.719198 0.782105 0.860002 F\n0.219198 0.717895 0.139998 F\n0.280802 0.217895 0.360002 F\n0.219198 0.717895 0.360002 F\n0.280802 0.217895 0.139998 F\n0.780802 0.282105 0.860002 F\n0.719198 0.782105 0.639998 F\n",
"nsites": 92,
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"elements": [
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"Zn",
"As",
"F"
],
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"density": 3.003332657804184,
"density_atomic": 0.06197295090745437,
"volume": 1484.5186271246905,
"volume_molar": 9.717369710203087,
"formula_full": "K4 Zn4 As12 F72",
"formula_reduced": "KZnAs3F18",
"formula_anonymous": "ABC3D18",
"energy": -439.21740294,
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"band_gap": 4.3172,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.828000Z",
"spacegroup": 62
},
{
"id": "mp-1220441",
"created_at": "2022-09-04T14:45:27.391551Z",
"structure_string": "Nb4 Rh1\n1.0\n0.000000 2.284517 11.287729\n1.692700 0.000000 11.287729\n1.692700 2.284517 0.000000\nNb Rh\n4 1\ndirect\n0.406502 0.406502 0.593498 Nb\n0.802522 0.802522 0.197478 Nb\n0.197478 0.197478 0.802522 Nb\n0.593498 0.593498 0.406502 Nb\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 5,
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"elements": [
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"Rh"
],
"chemical_system": "Nb-Rh",
"density": 9.026154160595897,
"density_atomic": 0.05727420190080796,
"volume": 87.29933956407459,
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"formula_full": "Nb4 Rh1",
"formula_reduced": "Nb4Rh",
"formula_anonymous": "AB4",
"energy": -48.38787194,
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"updated_at": "2021-11-28T01:37:02.628000Z",
"spacegroup": 69
},
{
"id": "mp-1078123",
"created_at": "2022-09-04T14:45:27.392802Z",
"structure_string": "Ti4 H3\n1.0\n4.224535 0.000000 0.000000\n0.000000 4.224535 0.000000\n0.000000 0.000000 4.416433\nTi H\n4 3\ndirect\n0.256134 0.256134 0.261450 Ti\n0.743866 0.743866 0.261450 Ti\n0.743866 0.256134 0.738550 Ti\n0.256134 0.743866 0.738550 Ti\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 7,
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"elements": [
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"formula_full": "Ti4 H3",
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"updated_at": "2021-11-28T01:37:07.836000Z",
"spacegroup": 111
},
{
"id": "mp-568856",
"created_at": "2022-09-04T14:45:27.395199Z",
"structure_string": "Mn12 As8\n1.0\n1.714397 -6.525875 0.000000\n1.714397 6.525875 0.000000\n0.000000 0.000000 12.873034\nMn As\n12 8\ndirect\n0.827303 0.172697 0.893357 Mn\n0.441803 0.558197 0.132578 Mn\n0.030391 0.969609 0.812987 Mn\n0.766723 0.233277 0.178790 Mn\n0.628880 0.371120 0.979908 Mn\n0.233277 0.766723 0.678790 Mn\n0.891119 0.108881 0.639218 Mn\n0.371120 0.628880 0.479908 Mn\n0.172697 0.827303 0.393357 Mn\n0.969609 0.030391 0.312987 Mn\n0.108881 0.891119 0.139218 Mn\n0.558197 0.441803 0.632578 Mn\n0.734917 0.265083 0.530642 As\n0.265083 0.734917 0.030642 As\n0.597053 0.402947 0.267954 As\n0.662127 0.337873 0.797829 As\n0.402947 0.597053 0.767954 As\n0.990284 0.009716 0.996735 As\n0.337873 0.662127 0.297829 As\n0.009716 0.990284 0.496735 As\n",
"nsites": 20,
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"elements": [
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"density": 7.255809769357486,
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"volume": 288.0454774690223,
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"formula_full": "Mn12 As8",
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"updated_at": "2021-11-28T01:37:01.791000Z",
"spacegroup": 36
},
{
"id": "mp-10652",
"created_at": "2022-09-04T14:45:27.402004Z",
"structure_string": "Sm1 Te1\n1.0\n3.845178 0.000000 0.000000\n0.000000 3.845178 0.000000\n0.000000 0.000000 3.845178\nSm Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Te\n",
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"elements": [
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"formula_full": "Sm1 Te1",
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{
"id": "mp-753538",
"created_at": "2022-09-04T14:45:27.404927Z",
"structure_string": "Li28 Mn4 O20 F4\n1.0\n5.498230 0.069398 0.348705\n2.229078 2.362178 9.281290\n0.207721 -9.971091 0.629141\nLi Mn O F\n28 4 20 4\ndirect\n0.502585 0.370907 0.010578 Li\n0.752321 0.871069 0.260548 Li\n0.002560 0.370900 0.510573 Li\n0.252288 0.871071 0.760535 Li\n0.590757 0.055282 0.856974 Li\n0.840712 0.555375 0.107173 Li\n0.090715 0.055256 0.356976 Li\n0.340710 0.555364 0.607232 Li\n0.725724 0.246988 0.773930 Li\n0.975913 0.746988 0.024039 Li\n0.225759 0.247051 0.273900 Li\n0.475873 0.746995 0.524021 Li\n0.100360 0.230077 0.977772 Li\n0.350195 0.730073 0.227536 Li\n0.600397 0.230027 0.477837 Li\n0.850074 0.730057 0.727473 Li\n0.133479 0.468198 0.904779 Li\n0.383328 0.968020 0.154362 Li\n0.633400 0.468208 0.404789 Li\n0.883278 0.968057 0.654358 Li\n0.224861 0.116215 0.723043 Li\n0.474835 0.616191 0.973107 Li\n0.724884 0.116210 0.223037 Li\n0.974828 0.616181 0.473096 Li\n0.325610 0.346800 0.693549 Li\n0.575959 0.846645 0.943222 Li\n0.825597 0.346818 0.193530 Li\n0.075901 0.846629 0.443258 Li\n0.267336 0.485478 0.249608 Mn\n0.517375 0.985298 0.499171 Mn\n0.767270 0.485310 0.749560 Mn\n0.017199 0.985246 0.999186 Mn\n0.273469 0.031445 0.896787 O\n0.522988 0.531527 0.146399 O\n0.773496 0.031444 0.396743 O\n0.022943 0.531287 0.646483 O\n0.560392 0.118309 0.665607 O\n0.811052 0.618133 0.916011 O\n0.060414 0.118304 0.165597 O\n0.311058 0.618220 0.415918 O\n0.014603 0.321387 0.783642 O\n0.265081 0.820983 0.032744 O\n0.514703 0.321655 0.283637 O\n0.765064 0.820918 0.532751 O\n0.158287 0.397909 0.081836 O\n0.407362 0.897947 0.331645 O\n0.658114 0.397726 0.581921 O\n0.907266 0.897982 0.831630 O\n0.487929 0.444260 0.840584 O\n0.738398 0.944172 0.090300 O\n0.988020 0.444304 0.340528 O\n0.238418 0.944215 0.590263 O\n0.752200 0.188376 0.958165 F\n0.001234 0.689275 0.208030 F\n0.252108 0.188390 0.458158 F\n0.501263 0.689226 0.708024 F\n",
"nsites": 56,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.6421649694294667,
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"volume": 509.1175152383596,
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"formula_full": "Li28 Mn4 O20 F4",
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"energy": -318.44267858,
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"updated_at": "2021-11-28T01:37:01.589000Z",
"spacegroup": 1
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{
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{
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}