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{
"id": "mp-18805",
"created_at": "2022-09-04T14:41:05.347669Z",
"structure_string": "Sr2 Co1 Mo1 O6\n1.0\n-2.780232 2.780232 3.937287\n2.780232 -2.780232 3.937287\n2.780232 2.780232 -3.937287\nSr Co Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Mo\n0.252250 0.252250 0.000000 O\n0.286946 0.215931 0.502877 O\n0.215931 0.713054 0.928985 O\n0.784069 0.286946 0.071015 O\n0.747750 0.747750 0.000000 O\n0.713054 0.784069 0.497123 O\n",
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{
"id": "mp-1225143",
"created_at": "2022-09-04T14:41:03.270054Z",
"structure_string": "Gd1 Si2 Ni10\n1.0\n-2.369326 3.972662 4.102502\n2.369326 -3.972662 4.102502\n2.369326 3.972662 -4.102502\nGd Si Ni\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Gd\n0.247260 0.747260 0.500000 Si\n0.752740 0.252740 0.500000 Si\n0.643687 0.643687 0.000000 Ni\n0.356313 0.356313 0.000000 Ni\n0.347849 0.000000 0.347849 Ni\n0.652151 0.000000 0.652151 Ni\n0.804504 0.500000 0.304504 Ni\n0.195496 0.500000 0.695496 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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"formula_full": "Gd1 Si2 Ni10",
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"updated_at": "2021-11-28T01:34:59.562000Z",
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},
{
"id": "mp-698711",
"created_at": "2022-09-04T14:41:03.296597Z",
"structure_string": "Sr9 Nd1 Fe5 Mo5 O30\n1.0\n5.637495 0.000000 0.000000\n2.813397 9.385222 0.000000\n2.806031 2.638741 12.150629\nSr Nd Fe Mo O\n9 1 5 5 30\ndirect\n0.396664 0.062424 0.145925 Sr\n0.601075 0.447421 0.349819 Sr\n0.800713 0.849491 0.552527 Sr\n0.994263 0.256016 0.753262 Sr\n0.211119 0.633022 0.948602 Sr\n0.798531 0.349345 0.046730 Sr\n0.003171 0.748775 0.248886 Sr\n0.199352 0.152229 0.451611 Sr\n0.597906 0.959149 0.843942 Sr\n0.408273 0.529361 0.666258 Nd\n0.201900 0.401425 0.197602 Fe\n0.398101 0.797615 0.400768 Fe\n0.601255 0.199161 0.602160 Fe\n0.800782 0.598022 0.799817 Fe\n0.398778 0.301469 0.900944 Fe\n0.002201 0.999961 0.997774 Mo\n0.602312 0.697045 0.100670 Mo\n0.797704 0.100432 0.303654 Mo\n0.999588 0.502167 0.499016 Mo\n0.200257 0.898177 0.696986 Mo\n0.294046 0.349758 0.051056 O\n0.503719 0.748429 0.246793 O\n0.695094 0.154804 0.451292 O\n0.898334 0.551983 0.648594 O\n0.110461 0.942075 0.843504 O\n0.354638 0.574267 0.143328 O\n0.566984 0.971999 0.345851 O\n0.736218 0.384509 0.544590 O\n0.946306 0.775591 0.740836 O\n0.158208 0.169168 0.939918 O\n0.334262 0.874159 0.042790 O\n0.525908 0.269797 0.245698 O\n0.745882 0.672222 0.439827 O\n0.133043 0.475109 0.835376 O\n0.934238 0.075765 0.641731 O\n0.899527 0.050702 0.152626 O\n0.094737 0.452684 0.349244 O\n0.304237 0.850913 0.553004 O\n0.493685 0.263938 0.743626 O\n0.694690 0.652452 0.954688 O\n0.865323 0.526171 0.158619 O\n0.072901 0.924605 0.361504 O\n0.253372 0.336201 0.557187 O\n0.464723 0.715811 0.750758 O\n0.674460 0.124817 0.953887 O\n0.851287 0.824241 0.057937 O\n0.032672 0.223441 0.262439 O\n0.261564 0.622854 0.465839 O\n0.447477 0.026524 0.656277 O\n0.638059 0.432307 0.854229 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Nd",
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"O"
],
"chemical_system": "Fe-Mo-Nd-O-Sr",
"density": 5.609514150574463,
"density_atomic": 0.07777509031201714,
"volume": 642.8793563518939,
"volume_molar": 7.74301995129861,
"formula_full": "Sr9 Nd1 Fe5 Mo5 O30",
"formula_reduced": "Sr9NdFe5(MoO6)5",
"formula_anonymous": "AB5C5D9E30",
"energy": -392.70379277,
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"band_gap": 0.5386000000000006,
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"updated_at": "2021-11-28T01:35:14.607000Z",
"spacegroup": 1
},
{
"id": "mp-1100597",
"created_at": "2022-09-04T14:41:05.273650Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.910228 0.000000 0.000000\n0.000000 10.283047 0.000000\n0.000000 3.564468 9.706103\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.998219 0.748509 Li\n0.500000 0.993541 0.260265 Li\n0.000000 0.742606 0.749313 Li\n0.000000 0.740253 0.249186 Li\n0.500000 0.511262 0.754821 Li\n0.500000 0.504915 0.241642 Li\n0.000000 0.257054 0.742924 Li\n0.000000 0.259683 0.246310 Li\n0.000000 0.498135 0.004285 Li\n0.000000 0.998254 0.001606 Mn\n0.500000 0.256412 0.002215 Mn\n0.000000 0.000265 0.501068 Co\n0.500000 0.728909 0.991776 Co\n0.500000 0.749565 0.496659 Co\n0.000000 0.499627 0.499899 Co\n0.500000 0.250324 0.502340 Co\n0.500000 0.117630 0.894517 O\n0.500000 0.112358 0.393291 O\n0.000000 0.884503 0.893336 O\n0.000000 0.865329 0.382085 O\n0.500000 0.636888 0.873141 O\n0.500000 0.617491 0.386623 O\n0.000000 0.356868 0.888349 O\n0.000000 0.367587 0.385610 O\n0.500000 0.887234 0.607380 O\n0.500000 0.895481 0.113225 O\n0.000000 0.631796 0.613852 O\n0.000000 0.633655 0.119086 O\n0.500000 0.382183 0.615734 O\n0.500000 0.356435 0.115290 O\n0.000000 0.135057 0.618700 O\n0.000000 0.130483 0.106964 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.133277304829526,
"density_atomic": 0.11016819829386626,
"volume": 290.4649481027379,
"volume_molar": 5.4663150103774445,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.33760605,
"energy_per_atom": -6.4793001890625,
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"updated_at": "2021-11-28T01:35:15.006000Z",
"spacegroup": 6
},
{
"id": "mp-1226399",
"created_at": "2022-09-04T14:41:10.183161Z",
"structure_string": "Cs4 Fe1 Sb1 Cl12\n1.0\n7.400518 0.000000 0.000000\n0.000000 7.400518 0.000000\n0.000000 0.000000 10.608472\nCs Fe Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.757467 Cs\n0.000000 0.500000 0.242533 Cs\n0.500000 0.000000 0.242533 Cs\n0.000000 0.500000 0.757467 Cs\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.785672 Cl\n0.500000 0.500000 0.259588 Cl\n0.741887 0.741887 0.500000 Cl\n0.217824 0.217824 0.000000 Cl\n0.741887 0.258113 0.500000 Cl\n0.217824 0.782176 0.000000 Cl\n0.000000 0.000000 0.214328 Cl\n0.500000 0.500000 0.740412 Cl\n0.258113 0.258113 0.500000 Cl\n0.782176 0.782176 0.000000 Cl\n0.258113 0.741887 0.500000 Cl\n0.782176 0.217824 0.000000 Cl\n",
"nsites": 18,
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"elements": [
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"Sb",
"Cl"
],
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"density": 3.242939481350568,
"density_atomic": 0.03098100002558526,
"volume": 581.0012583562484,
"volume_molar": 19.438174219769188,
"formula_full": "Cs4 Fe1 Sb1 Cl12",
"formula_reduced": "Cs4FeSbCl12",
"formula_anonymous": "ABC4D12",
"energy": -69.45991535,
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"updated_at": "2021-11-28T01:35:11.155000Z",
"spacegroup": 123
},
{
"id": "mp-1201898",
"created_at": "2022-09-04T14:41:05.279543Z",
"structure_string": "U8 Cl4 O44\n1.0\n9.897624 0.000000 0.000000\n0.000000 10.336429 0.000000\n-7.243913 0.000000 10.691012\nU Cl O\n8 4 44\ndirect\n0.519968 0.558846 0.368765 U\n0.519968 0.941154 0.868765 U\n0.480032 0.441154 0.631235 U\n0.480032 0.058846 0.131235 U\n0.111154 0.627832 0.382461 U\n0.111154 0.872168 0.882461 U\n0.888846 0.372168 0.617539 U\n0.888846 0.127832 0.117539 U\n0.236931 0.697534 0.230754 Cl\n0.236931 0.802466 0.730754 Cl\n0.763069 0.302466 0.769246 Cl\n0.763069 0.197534 0.269246 Cl\n0.626991 0.699839 0.467526 O\n0.626991 0.800161 0.967526 O\n0.373009 0.300161 0.532474 O\n0.373009 0.199839 0.032474 O\n0.413873 0.410611 0.284519 O\n0.413873 0.089389 0.784519 O\n0.586127 0.589389 0.715481 O\n0.586127 0.910611 0.215481 O\n0.210875 0.783163 0.448810 O\n0.210875 0.716837 0.948810 O\n0.789125 0.216837 0.551190 O\n0.789125 0.283163 0.051190 O\n0.065727 0.471976 0.302002 O\n0.065727 0.028024 0.802002 O\n0.934273 0.528024 0.697998 O\n0.934273 0.971976 0.197998 O\n0.372604 0.557186 0.452351 O\n0.372604 0.942814 0.952351 O\n0.627396 0.442814 0.547649 O\n0.627396 0.057186 0.047649 O\n0.793339 0.455513 0.459127 O\n0.793339 0.044487 0.959127 O\n0.206661 0.544487 0.540873 O\n0.206661 0.955513 0.040873 O\n0.546551 0.609352 0.241408 O\n0.546551 0.890648 0.741408 O\n0.453449 0.390648 0.758592 O\n0.453449 0.109352 0.258592 O\n0.954697 0.692361 0.433940 O\n0.954697 0.807639 0.933940 O\n0.045303 0.307639 0.566060 O\n0.045303 0.192361 0.066060 O\n0.940301 0.708949 0.244017 O\n0.940301 0.791051 0.744017 O\n0.059699 0.291051 0.755983 O\n0.059699 0.208949 0.255983 O\n0.060817 0.470496 0.013635 O\n0.060817 0.029504 0.513635 O\n0.939183 0.529504 0.986365 O\n0.939183 0.970496 0.486365 O\n0.434872 0.019327 0.455932 O\n0.434872 0.480673 0.955932 O\n0.565128 0.980673 0.544068 O\n0.565128 0.519327 0.044068 O\n",
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"volume": 1093.755611751598,
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"formula_full": "U8 Cl4 O44",
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{
"id": "mp-1218545",
"created_at": "2022-09-04T14:41:02.059982Z",
"structure_string": "Sr4 V2 As4 O18\n1.0\n8.274702 3.810292 0.000000\n-8.274702 3.810292 0.000000\n0.000000 3.554046 6.043566\nSr V As O\n4 2 4 18\ndirect\n0.043183 0.954576 0.251254 Sr\n0.954576 0.043183 0.751254 Sr\n0.624978 0.377047 0.250021 Sr\n0.377047 0.624978 0.750021 Sr\n0.469222 0.977834 0.025015 V\n0.977834 0.469222 0.525015 V\n0.421780 0.576534 0.250824 As\n0.576534 0.421780 0.750824 As\n0.837386 0.161480 0.249992 As\n0.161480 0.837386 0.749992 As\n0.227487 0.504521 0.484921 O\n0.494424 0.773435 0.018725 O\n0.773435 0.494424 0.518725 O\n0.504521 0.227487 0.984921 O\n0.211611 0.785838 0.245729 O\n0.785838 0.211611 0.745729 O\n0.652451 0.691951 0.271218 O\n0.307383 0.346868 0.228641 O\n0.346868 0.307383 0.728641 O\n0.691951 0.652451 0.771218 O\n0.393830 0.938006 0.773126 O\n0.063213 0.604421 0.731626 O\n0.604421 0.063213 0.231626 O\n0.938006 0.393830 0.273126 O\n0.985684 0.784130 0.977924 O\n0.216062 0.013245 0.521095 O\n0.013245 0.216062 0.021095 O\n0.784130 0.985684 0.477924 O\n",
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"spacegroup": 9
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{
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"created_at": "2022-09-04T14:41:02.119149Z",
"structure_string": "Co6 W2\n1.0\n2.556659 -4.428263 0.000000\n2.556659 4.428263 0.000000\n0.000000 0.000000 4.092751\nCo W\n6 2\ndirect\n0.838265 0.161735 0.750000 Co\n0.838265 0.676530 0.750000 Co\n0.323470 0.161735 0.750000 Co\n0.161735 0.838265 0.250000 Co\n0.161735 0.323470 0.250000 Co\n0.676530 0.838265 0.250000 Co\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n",
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{
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