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{
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"results": [
{
"id": "mp-998297",
"created_at": "2022-09-04T14:44:56.185347Z",
"structure_string": "Cs1 Sr1 Br3\n1.0\n4.270706 4.273152 0.000000\n-4.270706 4.273152 0.000000\n0.000000 0.001765 6.033992\nCs Sr Br\n1 1 3\ndirect\n0.995612 0.995612 0.996817 Cs\n0.495057 0.495057 0.484340 Sr\n0.495410 0.996498 0.485573 Br\n0.508003 0.508003 0.984434 Br\n0.996498 0.495410 0.485573 Br\n",
"nsites": 5,
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"elements": [
"Cs",
"Sr",
"Br"
],
"chemical_system": "Br-Cs-Sr",
"density": 3.4701505104726746,
"density_atomic": 0.022703209781605036,
"volume": 220.23317619393103,
"volume_molar": 26.525503741234672,
"formula_full": "Cs1 Sr1 Br3",
"formula_reduced": "CsSrBr3",
"formula_anonymous": "ABC3",
"energy": -19.15157323,
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"updated_at": "2021-11-28T01:36:46.852000Z",
"spacegroup": 8
},
{
"id": "mp-557089",
"created_at": "2022-09-04T14:42:04.434942Z",
"structure_string": "Rb4 Zn6 P8 O28\n1.0\n7.343174 0.000000 0.000000\n0.000000 7.309056 0.000000\n0.000000 0.522601 13.421135\nRb Zn P O\n4 6 8 28\ndirect\n0.750492 0.053686 0.416610 Rb\n0.250492 0.946314 0.583390 Rb\n0.993292 0.611114 0.093337 Rb\n0.493292 0.388886 0.906663 Rb\n0.620408 0.791802 0.736814 Zn\n0.999919 0.209553 0.901526 Zn\n0.089191 0.451639 0.613272 Zn\n0.120408 0.208198 0.263186 Zn\n0.499919 0.790447 0.098474 Zn\n0.589191 0.548361 0.386728 Zn\n0.512233 0.432906 0.611942 P\n0.986385 0.635637 0.816205 P\n0.486385 0.364363 0.183795 P\n0.287936 0.834762 0.310068 P\n0.787936 0.165238 0.689932 P\n0.275695 0.888417 0.892055 P\n0.012233 0.567094 0.388058 P\n0.775695 0.111583 0.107945 P\n0.346453 0.766263 0.979121 O\n0.279691 0.342617 0.168389 O\n0.779691 0.657383 0.831611 O\n0.149868 0.661102 0.305470 O\n0.649868 0.338898 0.694530 O\n0.066236 0.470607 0.875320 O\n0.446653 0.776763 0.378538 O\n0.890496 0.122850 0.201828 O\n0.685645 0.002941 0.646503 O\n0.040606 0.647868 0.706253 O\n0.829589 0.662717 0.367256 O\n0.011043 0.364092 0.365246 O\n0.571669 0.186971 0.131640 O\n0.736068 0.913519 0.079586 O\n0.540606 0.352132 0.293747 O\n0.566236 0.529393 0.124680 O\n0.390496 0.877150 0.798172 O\n0.329589 0.337283 0.632744 O\n0.236068 0.086481 0.920414 O\n0.089286 0.607403 0.490836 O\n0.511043 0.635908 0.634754 O\n0.946653 0.223237 0.621462 O\n0.185645 0.997059 0.353497 O\n0.335346 0.873197 0.200807 O\n0.589286 0.392597 0.509164 O\n0.071669 0.813029 0.868360 O\n0.846453 0.233737 0.020879 O\n0.835346 0.126803 0.799193 O\n",
"nsites": 46,
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"elements": [
"Rb",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Rb-Zn",
"density": 3.2967096096408492,
"density_atomic": 0.06385920069971772,
"volume": 720.3347285272761,
"volume_molar": 9.430341585886183,
"formula_full": "Rb4 Zn6 P8 O28",
"formula_reduced": "Rb2Zn3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -309.98448615,
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"updated_at": "2021-11-28T01:35:45.396000Z",
"spacegroup": 4
},
{
"id": "mp-1203946",
"created_at": "2022-09-04T14:48:06.325850Z",
"structure_string": "Zn16 P16 H80 O96\n1.0\n-0.000000 0.000000 8.418831\n9.297867 0.000000 -0.000000\n0.000000 26.016014 0.000000\nZn P H O\n16 16 80 96\ndirect\n0.361123 0.033552 0.543503 Zn\n0.138877 0.533552 0.956497 Zn\n0.638877 0.966448 0.043503 Zn\n0.861123 0.466448 0.456497 Zn\n0.638877 0.966448 0.456497 Zn\n0.861123 0.466448 0.043503 Zn\n0.361123 0.033552 0.956497 Zn\n0.138877 0.533552 0.543503 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.949222 0.495691 0.250000 Zn\n0.550778 0.995691 0.250000 Zn\n0.050778 0.504309 0.750000 Zn\n0.449222 0.004309 0.750000 Zn\n0.199795 0.274793 0.462675 P\n0.300205 0.774793 0.037325 P\n0.800205 0.725207 0.962675 P\n0.699795 0.225207 0.537325 P\n0.800205 0.725207 0.537325 P\n0.699795 0.225207 0.962675 P\n0.199795 0.274793 0.037325 P\n0.300205 0.774793 0.462675 P\n0.943686 0.183645 0.393894 P\n0.556314 0.683645 0.106106 P\n0.056314 0.816355 0.893894 P\n0.443686 0.316355 0.606106 P\n0.056314 0.816355 0.606106 P\n0.443686 0.316355 0.893894 P\n0.943686 0.183645 0.106106 P\n0.556314 0.683645 0.393894 P\n0.522895 0.800081 0.573416 H\n0.977105 0.300081 0.926584 H\n0.477105 0.199919 0.073416 H\n0.022895 0.699919 0.426584 H\n0.477105 0.199919 0.426584 H\n0.022895 0.699919 0.073416 H\n0.522895 0.800081 0.926584 H\n0.977105 0.300081 0.573416 H\n0.355851 0.803163 0.599143 H\n0.144149 0.303163 0.900857 H\n0.644149 0.196837 0.099143 H\n0.855851 0.696837 0.400857 H\n0.644149 0.196837 0.400857 H\n0.855851 0.696837 0.099143 H\n0.355851 0.803163 0.900857 H\n0.144149 0.303163 0.599143 H\n0.920403 0.779533 0.220588 H\n0.579597 0.279533 0.279412 H\n0.079597 0.220467 0.720588 H\n0.420403 0.720467 0.779412 H\n0.079597 0.220467 0.779412 H\n0.420403 0.720467 0.720588 H\n0.920403 0.779533 0.279412 H\n0.579597 0.279533 0.220588 H\n0.003362 0.223009 0.280600 H\n0.496638 0.723009 0.219400 H\n0.996638 0.776991 0.780600 H\n0.503362 0.276991 0.719400 H\n0.996638 0.776991 0.719400 H\n0.503362 0.276991 0.780600 H\n0.003362 0.223009 0.219400 H\n0.496638 0.723009 0.280600 H\n0.693750 0.526550 0.317936 H\n0.806250 0.026550 0.182064 H\n0.306250 0.473450 0.817936 H\n0.193750 0.973450 0.682064 H\n0.306250 0.473450 0.682064 H\n0.193750 0.973450 0.817936 H\n0.693750 0.526550 0.182064 H\n0.806250 0.026550 0.317936 H\n0.807674 0.405575 0.340276 H\n0.692326 0.905575 0.159724 H\n0.192326 0.594425 0.840276 H\n0.307674 0.094425 0.659724 H\n0.192326 0.594425 0.659724 H\n0.307674 0.094425 0.840276 H\n0.807674 0.405575 0.159724 H\n0.692326 0.905575 0.340276 H\n0.051678 0.556309 0.345298 H\n0.448322 0.056309 0.154702 H\n0.948322 0.443691 0.845298 H\n0.551678 0.943691 0.654702 H\n0.948322 0.443691 0.654702 H\n0.551678 0.943691 0.845298 H\n0.051678 0.556309 0.154702 H\n0.448322 0.056309 0.345298 H\n0.204324 0.486490 0.317895 H\n0.295676 0.986490 0.182105 H\n0.795676 0.513510 0.817895 H\n0.704324 0.013510 0.682105 H\n0.795676 0.513510 0.682105 H\n0.704324 0.013510 0.817895 H\n0.204324 0.486490 0.182105 H\n0.295676 0.986490 0.317895 H\n0.408084 0.408592 0.356418 H\n0.091916 0.908592 0.143582 H\n0.591916 0.591408 0.856418 H\n0.908084 0.091408 0.643582 H\n0.591916 0.591408 0.643582 H\n0.908084 0.091408 0.856418 H\n0.408084 0.408592 0.143582 H\n0.091916 0.908592 0.356418 H\n0.331641 0.273145 0.329967 H\n0.168359 0.773145 0.170033 H\n0.668359 0.726855 0.829967 H\n0.831641 0.226855 0.670033 H\n0.668359 0.726855 0.670033 H\n0.831641 0.226855 0.829967 H\n0.331641 0.273145 0.170033 H\n0.168359 0.773145 0.329967 H\n0.948335 0.130082 0.339365 O\n0.551665 0.630082 0.160635 O\n0.051665 0.869918 0.839365 O\n0.448335 0.369918 0.660635 O\n0.051665 0.869918 0.660635 O\n0.448335 0.369918 0.839365 O\n0.948335 0.130082 0.160635 O\n0.551665 0.630082 0.339365 O\n0.192752 0.139070 0.496875 O\n0.307248 0.639070 0.003125 O\n0.807248 0.860930 0.996875 O\n0.692752 0.360930 0.503125 O\n0.807248 0.860930 0.503125 O\n0.692752 0.360930 0.996875 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O\n0.112784 0.554567 0.313013 O\n0.387216 0.054567 0.186987 O\n0.887216 0.445433 0.813013 O\n0.612784 0.945433 0.686987 O\n0.887216 0.445433 0.686987 O\n0.612784 0.945433 0.813013 O\n0.112784 0.554567 0.186987 O\n0.387216 0.054567 0.313013 O\n0.361162 0.374252 0.324500 O\n0.138838 0.874252 0.175500 O\n0.638838 0.625748 0.824500 O\n0.861162 0.125748 0.675500 O\n0.638838 0.625748 0.675500 O\n0.861162 0.125748 0.824500 O\n0.361162 0.374252 0.175500 O\n0.138838 0.874252 0.324500 O\n",
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"elements": [
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],
"chemical_system": "H-O-P-Zn",
"density": 2.5756203362895658,
"density_atomic": 0.1021380250852567,
"volume": 2036.4599748857308,
"volume_molar": 5.89608106772497,
"formula_full": "Zn16 P16 H80 O96",
"formula_reduced": "ZnPH5O6",
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"energy": -1215.28431797,
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"updated_at": "2021-11-28T01:38:26.800000Z",
"spacegroup": 62
},
{
"id": "mp-1173427",
"created_at": "2022-09-04T14:42:29.162310Z",
"structure_string": "P4 H52 Au2 C18 Cl6 O8\n1.0\n6.728102 -9.244576 0.000000\n6.728102 9.244576 0.000000\n0.000000 0.000000 9.393783\nP H Au C Cl O\n4 52 2 18 6 8\ndirect\n0.296399 0.983997 0.249918 P\n0.016003 0.703601 0.249918 P\n0.703601 0.016003 0.749918 P\n0.983997 0.296399 0.749918 P\n0.666001 0.982532 0.000307 H\n0.017468 0.333999 0.000307 H\n0.847442 0.681835 0.082208 H\n0.318165 0.152558 0.082208 H\n0.885038 0.542070 0.104073 H\n0.457930 0.114962 0.104073 H\n0.358434 0.814259 0.154663 H\n0.867969 0.954331 0.155247 H\n0.185741 0.641566 0.154663 H\n0.045669 0.132031 0.155247 H\n0.479257 0.923200 0.250049 H\n0.825532 0.811669 0.250147 H\n0.188331 0.174468 0.250147 H\n0.076800 0.520743 0.250049 H\n0.185579 0.641597 0.345411 H\n0.867902 0.954383 0.344456 H\n0.358403 0.814421 0.345411 H\n0.045617 0.132098 0.344456 H\n0.546720 0.453279 0.372185 H\n0.885147 0.542101 0.395897 H\n0.457899 0.114853 0.395897 H\n0.847443 0.681966 0.417269 H\n0.318034 0.152557 0.417269 H\n0.457597 0.542403 0.456081 H\n0.665869 0.982538 0.499632 H\n0.017462 0.334131 0.499632 H\n0.982532 0.666001 0.500307 H\n0.333999 0.017468 0.500307 H\n0.681835 0.847442 0.582208 H\n0.152558 0.318165 0.582208 H\n0.542070 0.885038 0.604073 H\n0.114962 0.457930 0.604073 H\n0.641566 0.185741 0.654663 H\n0.954331 0.867969 0.655247 H\n0.814259 0.358434 0.654663 H\n0.132031 0.045669 0.655247 H\n0.811669 0.825532 0.750147 H\n0.520743 0.076800 0.750049 H\n0.923200 0.479257 0.750049 H\n0.174468 0.188331 0.750147 H\n0.641597 0.185579 0.845411 H\n0.954383 0.867902 0.844456 H\n0.814421 0.358403 0.845411 H\n0.132098 0.045617 0.844456 H\n0.453279 0.546720 0.872185 H\n0.542101 0.885147 0.895897 H\n0.114853 0.457899 0.895897 H\n0.681966 0.847443 0.917269 H\n0.152557 0.318034 0.917269 H\n0.542403 0.457597 0.956081 H\n0.982538 0.665869 0.999632 H\n0.334131 0.017462 0.999632 H\n0.075997 0.924003 0.249913 Au\n0.924003 0.075997 0.749913 Au\n0.923049 0.642448 0.093947 C\n0.357552 0.076951 0.093947 C\n0.127752 0.619551 0.249972 C\n0.886148 0.906774 0.249888 C\n0.380449 0.872248 0.249972 C\n0.093226 0.113852 0.249888 C\n0.488125 0.511875 0.356394 C\n0.923058 0.642500 0.405977 C\n0.357500 0.076942 0.405977 C\n0.642448 0.923049 0.593947 C\n0.076951 0.357552 0.593947 C\n0.906774 0.886148 0.749888 C\n0.619551 0.127752 0.749972 C\n0.872248 0.380449 0.749972 C\n0.113852 0.093226 0.749888 C\n0.511875 0.488125 0.856394 C\n0.642500 0.923058 0.905977 C\n0.076942 0.357500 0.905977 C\n0.574171 0.645337 0.261591 Cl\n0.723906 0.276094 0.249790 Cl\n0.354663 0.425829 0.261591 Cl\n0.425829 0.354663 0.761591 Cl\n0.276094 0.723906 0.749790 Cl\n0.645337 0.574171 0.761591 Cl\n0.678805 0.321195 0.121328 O\n0.680221 0.141132 0.250689 O\n0.858868 0.319779 0.250689 O\n0.677551 0.322449 0.376326 O\n0.321195 0.678805 0.621328 O\n0.319779 0.858868 0.750689 O\n0.141132 0.680221 0.750689 O\n0.322449 0.677551 0.876326 O\n",
"nsites": 90,
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"elements": [
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"C",
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"O"
],
"chemical_system": "Au-C-Cl-H-O-P",
"density": 1.6016939015760192,
"density_atomic": 0.0770180335998195,
"volume": 1168.5574896346213,
"volume_molar": 7.819130765257701,
"formula_full": "P4 H52 Au2 C18 Cl6 O8",
"formula_reduced": "P2H26AuC9Cl3O4",
"formula_anonymous": "AB2C3D4E9F26",
"energy": -447.21812736,
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"updated_at": "2021-11-28T01:35:47.240000Z",
"spacegroup": 36
},
{
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