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{
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"results": [
{
"id": "mp-1227960",
"created_at": "2022-09-04T14:48:08.323192Z",
"structure_string": "Ba1 La2 Co3 O9\n1.0\n2.761046 -4.782272 0.000000\n2.761046 4.782272 0.000000\n0.000000 0.000000 6.701020\nBa La Co O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.334806 La\n0.333333 0.666667 0.665194 La\n0.000000 0.000000 0.500000 Co\n0.666667 0.333333 0.835258 Co\n0.333333 0.666667 0.164742 Co\n0.656500 0.828250 0.345612 O\n0.343500 0.171750 0.654388 O\n0.000000 0.500000 0.000000 O\n0.828250 0.656500 0.654388 O\n0.500000 0.000000 0.000000 O\n0.171750 0.343500 0.345612 O\n0.828250 0.171750 0.654388 O\n0.500000 0.500000 0.000000 O\n0.171750 0.828250 0.345612 O\n",
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"density": 6.905705172639008,
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"volume": 176.96151419413286,
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"formula_full": "Ba1 La2 Co3 O9",
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{
"id": "mp-1247633",
"created_at": "2022-09-04T14:48:08.333213Z",
"structure_string": "Sr1 Ca7 Mn6 Cr2 O23\n1.0\n7.636311 0.003234 0.010805\n0.003253 7.669192 0.013428\n0.010834 0.013900 7.694918\nSr Ca Mn Cr O\n1 7 6 2 23\ndirect\n0.256231 0.256815 0.250943 Sr\n0.264976 0.251354 0.734614 Ca\n0.267974 0.728756 0.262301 Ca\n0.262997 0.750965 0.737300 Ca\n0.733077 0.260393 0.238077 Ca\n0.735127 0.269695 0.737337 Ca\n0.754383 0.748248 0.260839 Ca\n0.725294 0.731519 0.746446 Ca\n0.996728 0.000487 0.512799 Mn\n0.001812 0.509797 0.005085 Mn\n0.999905 0.505038 0.505117 Mn\n0.506318 0.002007 0.492006 Mn\n0.499911 0.501926 0.996585 Mn\n0.503105 0.501711 0.496864 Mn\n0.990497 0.991216 0.978846 Cr\n0.498415 0.997290 0.992536 Cr\n0.946906 0.939886 0.763313 O\n0.966412 0.462006 0.258391 O\n0.028282 0.553881 0.756677 O\n0.443778 0.976800 0.242471 O\n0.559125 0.021418 0.739887 O\n0.531828 0.525808 0.245882 O\n0.474204 0.476144 0.747834 O\n0.246561 0.008855 0.931818 O\n0.251638 0.004961 0.537207 O\n0.251059 0.499698 0.033675 O\n0.251675 0.502997 0.475642 O\n0.749199 0.983091 0.048679 O\n0.758944 0.010993 0.428532 O\n0.751835 0.503474 0.964846 O\n0.752105 0.506401 0.535969 O\n0.995019 0.213662 0.022337 O\n0.001844 0.251191 0.561612 O\n0.022700 0.791035 0.085892 O\n0.006413 0.755997 0.449965 O\n0.509485 0.249077 0.019020 O\n0.507909 0.252236 0.475453 O\n0.490222 0.750187 0.959090 O\n0.506104 0.752984 0.518114 O\n",
"nsites": 39,
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.310381099545789,
"density_atomic": 0.0865425542099108,
"volume": 450.6453542543322,
"volume_molar": 6.958589118358085,
"formula_full": "Sr1 Ca7 Mn6 Cr2 O23",
"formula_reduced": "SrCa7Mn6Cr2O23",
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"energy": -302.25983028,
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"updated_at": "2021-11-28T01:38:28.561000Z",
"spacegroup": 1
},
{
"id": "mp-1222713",
"created_at": "2022-09-04T14:48:08.336356Z",
"structure_string": "La1 U1 S2\n1.0\n6.850040 -1.983506 0.000000\n6.850040 1.983506 0.000000\n6.275693 0.000000 3.387184\nLa U S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 U\n0.243955 0.243955 0.243955 S\n0.756045 0.756045 0.756045 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"U",
"S"
],
"chemical_system": "La-S-U",
"density": 7.957115691487263,
"density_atomic": 0.043457484147144926,
"volume": 92.04398456330777,
"volume_molar": 13.857545778787664,
"formula_full": "La1 U1 S2",
"formula_reduced": "LaUS2",
"formula_anonymous": "ABC2",
"energy": -32.395815129999995,
"energy_per_atom": -8.098953782499999,
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"energy_uncorrected": -31.38981513,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:27.906000Z",
"spacegroup": 166
},
{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
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"elements": [
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],
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"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
"volume_molar": 7.086679507886183,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -1248.49985897,
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"spacegroup": 1
},
{
"id": "mp-1035896",
"created_at": "2022-09-04T14:48:08.320089Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n4.289141 0.000000 0.000000\n0.000000 8.606299 0.000000\n0.000000 0.000000 8.841876\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.731203 0.000000 Mg\n0.500000 0.268797 0.000000 Mg\n0.500000 0.744517 0.500000 Mg\n0.500000 0.255483 0.500000 Mg\n0.500000 0.000000 0.736470 Mg\n0.500000 0.500000 0.750146 Mg\n0.500000 0.000000 0.263530 Mg\n0.500000 0.500000 0.249854 Mg\n0.000000 0.734993 0.745235 Mg\n0.000000 0.265007 0.745235 Mg\n0.000000 0.734993 0.254765 Mg\n0.000000 0.265007 0.254765 Mg\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.741657 O\n0.000000 0.500000 0.719850 O\n0.000000 0.000000 0.258343 O\n0.000000 0.500000 0.280150 O\n0.500000 0.750671 0.753364 O\n0.500000 0.249329 0.753364 O\n0.500000 0.750671 0.246636 O\n0.500000 0.249329 0.246636 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.743226 0.000000 O\n0.000000 0.256774 0.000000 O\n0.000000 0.754801 0.500000 O\n0.000000 0.245199 0.500000 O\n",
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"formula_full": "Y1 Mg14 C1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -204.30639159,
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"spacegroup": 47
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{
"id": "mp-567248",
"created_at": "2022-09-04T14:48:08.330876Z",
"structure_string": "Yb4 Mn2 Sn5\n1.0\n2.310660 8.360104 0.000000\n-2.310660 8.360104 0.000000\n0.000000 2.305924 7.340751\nYb Mn Sn\n4 2 5\ndirect\n0.079494 0.079494 0.136794 Yb\n0.150263 0.150263 0.562422 Yb\n0.920506 0.920506 0.863206 Yb\n0.849737 0.849737 0.437578 Yb\n0.723992 0.723992 0.888639 Mn\n0.276008 0.276008 0.111361 Mn\n0.570756 0.570756 0.838646 Sn\n0.695939 0.695939 0.255899 Sn\n0.500000 0.500000 0.500000 Sn\n0.429244 0.429244 0.161354 Sn\n0.304061 0.304061 0.744101 Sn\n",
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"formula_full": "Yb4 Mn2 Sn5",
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"spacegroup": 12
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{
"id": "mp-792972",
"created_at": "2022-09-04T14:48:08.378571Z",
"structure_string": "Mn3 Cu2 Sn1 P6 O24\n1.0\n7.464026 -4.276718 0.000000\n7.464026 4.276718 0.000000\n5.013564 0.000000 6.990435\nMn Cu Sn P O\n3 2 1 6 24\ndirect\n0.143266 0.143266 0.143266 Mn\n0.357238 0.357238 0.357238 Mn\n0.642607 0.642607 0.642607 Mn\n0.002444 0.002444 0.002444 Cu\n0.499495 0.499495 0.499495 Cu\n0.857284 0.857284 0.857284 Sn\n0.043459 0.452541 0.747388 P\n0.452541 0.747388 0.043459 P\n0.747388 0.043459 0.452541 P\n0.962328 0.535806 0.254971 P\n0.254971 0.962328 0.535806 P\n0.535806 0.254971 0.962328 P\n0.502006 0.309704 0.124002 O\n0.124002 0.502006 0.309704 O\n0.258669 0.916037 0.059439 O\n0.309704 0.124002 0.502006 O\n0.611079 0.800418 0.019824 O\n0.437297 0.578490 0.240306 O\n0.916037 0.059439 0.258669 O\n0.578490 0.240306 0.437297 O\n0.991934 0.380602 0.195592 O\n0.240306 0.437297 0.578490 O\n0.947644 0.734762 0.089000 O\n0.195592 0.991934 0.380602 O\n0.800418 0.019824 0.611079 O\n0.059439 0.258669 0.916037 O\n0.765255 0.552156 0.420991 O\n0.019824 0.611079 0.800418 O\n0.420991 0.765255 0.552156 O\n0.089000 0.947644 0.734762 O\n0.552156 0.420991 0.765255 O\n0.380602 0.195592 0.991934 O\n0.696521 0.879555 0.489887 O\n0.734762 0.089000 0.947644 O\n0.879555 0.489887 0.696521 O\n0.489887 0.696521 0.879555 O\n",
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],
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"formula_full": "Mn3 Cu2 Sn1 P6 O24",
"formula_reduced": "Mn3Cu2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.07933621,
"energy_per_atom": -7.529981561388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.58733621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8295972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.350000Z",
"spacegroup": 146
}
]
}