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{
"id": "mp-676713",
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"structure_string": "Hf8 Pb1 O24\n1.0\n4.135348 8.275369 0.000000\n-4.135348 8.275369 0.000000\n0.000000 4.102825 8.279689\nHf Pb O\n8 1 24\ndirect\n0.818395 0.309180 0.754158 Hf\n0.690820 0.181605 0.245842 Hf\n0.309180 0.818395 0.754158 Hf\n0.054861 0.563519 0.753954 Hf\n0.181605 0.690820 0.245842 Hf\n0.945139 0.436481 0.246046 Hf\n0.563519 0.054861 0.753954 Hf\n0.436481 0.945139 0.246046 Hf\n0.500000 0.500000 0.500000 Pb\n0.748191 0.251809 0.000000 O\n0.678083 0.203168 0.737257 O\n0.796832 0.321917 0.262743 O\n0.559150 0.559150 0.737073 O\n0.321862 0.321862 0.738191 O\n0.440850 0.440850 0.262927 O\n0.186011 0.186011 0.252240 O\n0.251809 0.748191 0.000000 O\n0.203168 0.678083 0.737257 O\n0.000000 0.500000 0.000000 O\n0.143781 0.619354 0.499912 O\n0.321917 0.796832 0.262743 O\n0.938173 0.438079 0.747484 O\n0.856219 0.380646 0.500088 O\n0.061827 0.561921 0.252516 O\n0.813989 0.813989 0.747760 O\n0.938122 0.938122 0.251246 O\n0.678138 0.678138 0.261809 O\n0.061878 0.061878 0.748754 O\n0.500000 0.000000 0.000000 O\n0.438079 0.938173 0.747484 O\n0.561921 0.061827 0.252516 O\n0.380646 0.856219 0.500088 O\n0.619354 0.143781 0.499912 O\n",
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"spacegroup": 12
},
{
"id": "mp-730487",
"created_at": "2022-09-04T14:44:19.330391Z",
"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.275991 -6.524341 0.000000\n8.275991 6.524341 0.000000\n3.132555 0.000000 10.062115\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.069881 0.148797 0.655539 Mo\n0.655539 0.069881 0.148797 Mo\n0.148797 0.655539 0.069881 Mo\n0.930119 0.851203 0.344461 Mo\n0.344461 0.930119 0.851203 Mo\n0.851203 0.344461 0.930119 Mo\n0.063711 0.832524 0.719484 Mo\n0.719484 0.063711 0.832524 Mo\n0.832524 0.719484 0.063711 Mo\n0.936289 0.167476 0.280516 Mo\n0.280516 0.936289 0.167476 Mo\n0.167476 0.280516 0.936289 Mo\n0.638175 0.638175 0.638175 N\n0.361825 0.361825 0.361825 N\n0.209928 0.214871 0.573862 O\n0.573862 0.209928 0.214871 O\n0.214871 0.573862 0.209928 O\n0.790072 0.785129 0.426138 O\n0.426138 0.790072 0.785129 O\n0.785129 0.426138 0.790072 O\n0.172711 0.969663 0.792132 O\n0.792132 0.172711 0.969663 O\n0.969663 0.792132 0.172711 O\n0.827289 0.030337 0.207868 O\n0.207868 0.827289 0.030337 O\n0.030337 0.207868 0.827289 O\n0.939007 0.255091 0.581829 O\n0.581829 0.939007 0.255091 O\n0.255091 0.581829 0.939007 O\n0.060993 0.744909 0.418171 O\n0.418171 0.060993 0.744909 O\n0.744909 0.418171 0.060993 O\n0.913364 0.024562 0.787513 O\n0.787513 0.913364 0.024562 O\n0.024562 0.787513 0.913364 O\n0.086636 0.975438 0.212487 O\n0.212487 0.086636 0.975438 O\n0.975438 0.212487 0.086636 O\n0.092441 0.991276 0.579996 O\n0.579996 0.092441 0.991276 O\n0.991276 0.579996 0.092441 O\n0.907559 0.008724 0.420004 O\n0.420004 0.907559 0.008724 O\n0.008724 0.420004 0.907559 O\n0.206044 0.720302 0.670486 O\n0.670486 0.206044 0.720302 O\n0.720302 0.670486 0.206044 O\n0.793956 0.279698 0.329514 O\n0.329514 0.793956 0.279698 O\n0.279698 0.329514 0.793956 O\n0.939633 0.777054 0.676532 O\n0.676532 0.939633 0.777054 O\n0.777054 0.676532 0.939633 O\n0.060367 0.222946 0.323468 O\n0.323468 0.060367 0.222946 O\n0.222946 0.323468 0.060367 O\n0.486188 0.887737 0.463699 O\n0.463699 0.486188 0.887737 O\n0.887737 0.463699 0.486188 O\n0.513812 0.112263 0.536301 O\n0.536301 0.513812 0.112263 O\n0.112263 0.536301 0.513812 O\n0.490376 0.499326 0.769368 O\n0.769368 0.490376 0.499326 O\n0.499326 0.769368 0.490376 O\n0.509624 0.500674 0.230632 O\n0.230632 0.509624 0.500674 O\n0.500674 0.230632 0.509624 O\n",
"nsites": 69,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ce-Mo-N-O",
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"density_atomic": 0.0634999169190106,
"volume": 1086.6155949149406,
"volume_molar": 9.483698644331758,
"formula_full": "Ce1 Mo12 N2 O54",
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"formula_anonymous": "AB2C12D54",
"energy": -478.97073415,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.042000Z",
"spacegroup": 148
},
{
"id": "mp-1196708",
"created_at": "2022-09-04T14:44:19.343841Z",
"structure_string": "Ge14 N4 O30\n1.0\n3.780196 6.948074 0.000000\n-3.780196 6.948074 0.000000\n0.000000 0.958165 15.079451\nGe N O\n14 4 30\ndirect\n0.280752 0.235597 0.161422 Ge\n0.764403 0.719248 0.338578 Ge\n0.719248 0.764403 0.838578 Ge\n0.235597 0.280752 0.661422 Ge\n0.659202 0.356687 0.347235 Ge\n0.643313 0.340798 0.152765 Ge\n0.340798 0.643313 0.652765 Ge\n0.356687 0.659202 0.847235 Ge\n0.233457 0.375175 0.365073 Ge\n0.624825 0.766543 0.134927 Ge\n0.766543 0.624825 0.634927 Ge\n0.375175 0.233457 0.865073 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.325565 0.845876 0.493029 N\n0.154124 0.674435 0.006971 N\n0.674435 0.154124 0.506971 N\n0.845876 0.325565 0.993029 N\n0.403490 0.456079 0.345298 O\n0.543921 0.596510 0.154702 O\n0.596510 0.543921 0.654702 O\n0.456079 0.403490 0.845298 O\n0.228521 0.241038 0.276948 O\n0.758962 0.771479 0.223052 O\n0.771479 0.758962 0.723052 O\n0.241038 0.228521 0.776948 O\n0.782463 0.217537 0.250000 O\n0.217537 0.782463 0.750000 O\n0.384256 0.989448 0.127225 O\n0.010552 0.615744 0.372775 O\n0.615744 0.010552 0.872775 O\n0.989448 0.384256 0.627225 O\n0.275078 0.245154 0.466966 O\n0.754846 0.724922 0.033034 O\n0.724922 0.754846 0.533034 O\n0.245154 0.275078 0.966966 O\n0.452060 0.309532 0.128675 O\n0.690468 0.547940 0.371325 O\n0.547940 0.690468 0.871325 O\n0.309532 0.452060 0.628675 O\n0.045595 0.408420 0.116116 O\n0.591580 0.954405 0.383884 O\n0.954405 0.591580 0.883884 O\n0.408420 0.045595 0.616116 O\n0.781955 0.163921 0.443266 O\n0.836079 0.218045 0.056734 O\n0.218045 0.836079 0.556734 O\n0.163921 0.781955 0.943266 O\n",
"nsites": 48,
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"elements": [
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"N",
"O"
],
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"density": 3.2554988671584373,
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"volume": 792.126020262387,
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"formula_full": "Ge14 N4 O30",
"formula_reduced": "Ge7N2O15",
"formula_anonymous": "A2B7C15",
"energy": -320.33363407,
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},
{
"id": "mp-1216972",
"created_at": "2022-09-04T14:44:19.410721Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n-3.484042 3.559384 4.967008\n3.484042 -3.559384 4.967008\n3.484042 3.559384 -4.967008\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.624467 0.874467 0.750000 Cu\n0.375533 0.125533 0.250000 Cu\n0.232705 0.742910 0.489795 S\n0.753115 0.742910 0.010205 S\n0.755569 0.738604 0.483035 S\n0.755569 0.272533 0.016965 S\n0.767295 0.257090 0.510205 S\n0.246885 0.257090 0.989795 S\n0.244431 0.261396 0.516965 S\n0.244431 0.727467 0.983035 S\n",
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"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 3.9314833269588547,
"density_atomic": 0.056821796340801485,
"volume": 246.3843261137303,
"volume_molar": 10.598293520818768,
"formula_full": "Ti2 Cr2 Cu2 S8",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -93.00394058,
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"spacegroup": 74
},
{
"id": "mp-1174838",
"created_at": "2022-09-04T14:44:19.418960Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n-5.781327 0.089539 0.490890\n0.152428 -7.378406 6.419153\n3.212198 7.604498 3.099875\nLi Mn Co O\n14 4 6 24\ndirect\n0.917975 0.666861 0.835554 Li\n0.415339 0.666496 0.831128 Li\n0.666611 0.166679 0.833331 Li\n0.166618 0.166683 0.833333 Li\n0.417075 0.166670 0.333376 Li\n0.916236 0.166700 0.333341 Li\n0.594621 0.333329 0.193291 Li\n0.095189 0.330460 0.191777 Li\n0.238153 0.002859 0.474911 Li\n0.738714 0.999971 0.473371 Li\n0.846194 0.841407 0.170353 Li\n0.345251 0.840690 0.170545 Li\n0.988106 0.492669 0.496160 Li\n0.487174 0.491956 0.496351 Li\n0.012263 0.003176 0.013038 Mn\n0.512219 0.003381 0.012886 Mn\n0.821117 0.329939 0.653771 Mn\n0.321072 0.330135 0.653598 Mn\n0.166690 0.666656 0.333335 Co\n0.743256 0.496235 0.001041 Co\n0.242463 0.495438 0.000522 Co\n0.090886 0.837897 0.666124 Co\n0.590086 0.837099 0.665623 Co\n0.666684 0.666665 0.333341 Co\n0.786340 0.148819 0.074752 O\n0.286071 0.148657 0.074663 O\n0.546967 0.184492 0.591875 O\n0.047244 0.184660 0.591968 O\n0.544525 0.650987 0.086369 O\n0.040425 0.651143 0.076657 O\n0.292910 0.682177 0.590010 O\n0.788826 0.682348 0.580314 O\n0.215153 0.336420 0.438093 O\n0.715568 0.336648 0.438601 O\n0.118179 0.996944 0.228559 O\n0.617774 0.996730 0.228087 O\n0.969144 0.824693 0.414388 O\n0.469744 0.822342 0.414116 O\n0.863619 0.510997 0.252571 O\n0.364210 0.508636 0.252284 O\n0.608963 0.482616 0.744241 O\n0.109196 0.482656 0.744173 O\n0.724372 0.850700 0.922418 O\n0.224148 0.850656 0.922482 O\n0.895845 0.992167 0.762452 O\n0.395409 0.992720 0.762390 O\n0.937903 0.340597 0.904251 O\n0.437472 0.341146 0.904183 O\n",
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"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -314.7608595,
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},
{
"id": "mp-1043430",
"created_at": "2022-09-04T14:44:19.454330Z",
"structure_string": "Ca2 Cr8 O12\n1.0\n1.552200 -5.174823 0.000000\n1.552200 5.174823 0.000000\n0.000000 0.000000 15.144402\nCa Cr O\n2 8 12\ndirect\n0.336825 0.663175 0.750000 Ca\n0.663175 0.336825 0.250000 Ca\n0.136859 0.863141 0.043252 Cr\n0.589425 0.410575 0.633068 Cr\n0.863141 0.136859 0.956748 Cr\n0.410575 0.589425 0.366932 Cr\n0.136859 0.863141 0.456748 Cr\n0.863141 0.136859 0.543251 Cr\n0.410575 0.589425 0.133068 Cr\n0.589425 0.410575 0.866932 Cr\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.962964 0.037036 0.843024 O\n0.037036 0.962964 0.156976 O\n0.037036 0.962964 0.343024 O\n0.962964 0.037036 0.656976 O\n0.211301 0.788699 0.914403 O\n0.788699 0.211301 0.085597 O\n0.788699 0.211301 0.414403 O\n0.211301 0.788699 0.585597 O\n0.673949 0.326051 0.750000 O\n0.326051 0.673949 0.250000 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.696631209303563,
"density_atomic": 0.09042684469924987,
"volume": 243.29058559070234,
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"formula_full": "Ca2 Cr8 O12",
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"formula_anonymous": "AB4C6",
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{
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