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{
"id": "mp-567301",
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"structure_string": "Yb4 Hg24 As16 Br28\n1.0\n12.681793 0.000000 0.000000\n0.000000 12.681793 0.000000\n0.000000 0.000000 12.681793\nYb Hg As Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.190986 0.293894 0.459865 Hg\n0.706106 0.540135 0.809014 Hg\n0.293894 0.040135 0.690986 Hg\n0.459865 0.190986 0.293894 Hg\n0.793894 0.459865 0.309014 Hg\n0.959865 0.190986 0.206106 Hg\n0.190986 0.206106 0.959865 Hg\n0.309014 0.793894 0.459865 Hg\n0.309014 0.706106 0.959865 Hg\n0.959865 0.309014 0.706106 Hg\n0.793894 0.040135 0.809014 Hg\n0.040135 0.690986 0.293894 Hg\n0.206106 0.540135 0.690986 Hg\n0.206106 0.959865 0.190986 Hg\n0.690986 0.206106 0.540135 Hg\n0.540135 0.690986 0.206106 Hg\n0.040135 0.809014 0.793894 Hg\n0.459865 0.309014 0.793894 Hg\n0.809014 0.706106 0.540135 Hg\n0.540135 0.809014 0.706106 Hg\n0.690986 0.293894 0.040135 Hg\n0.706106 0.959865 0.309014 Hg\n0.293894 0.459865 0.190986 Hg\n0.809014 0.793894 0.040135 Hg\n0.270854 0.229146 0.770854 As\n0.770854 0.270854 0.229146 As\n0.770854 0.229146 0.729146 As\n0.729146 0.729146 0.729146 As\n0.342115 0.842115 0.657885 As\n0.657885 0.157885 0.342115 As\n0.157885 0.342115 0.657885 As\n0.657885 0.342115 0.842115 As\n0.157885 0.157885 0.157885 As\n0.270854 0.270854 0.270854 As\n0.729146 0.770854 0.229146 As\n0.842115 0.657885 0.342115 As\n0.842115 0.842115 0.842115 As\n0.229146 0.729146 0.770854 As\n0.229146 0.770854 0.270854 As\n0.342115 0.657885 0.157885 As\n0.544442 0.452767 0.283393 Br\n0.455558 0.952767 0.216607 Br\n0.216607 0.044442 0.452767 Br\n0.716607 0.044442 0.047233 Br\n0.783393 0.955558 0.547233 Br\n0.952767 0.216607 0.455558 Br\n0.716607 0.455558 0.547233 Br\n0.000000 0.000000 0.000000 Br\n0.952767 0.283393 0.955558 Br\n0.452767 0.283393 0.544442 Br\n0.283393 0.544442 0.452767 Br\n0.452767 0.216607 0.044442 Br\n0.544442 0.047233 0.783393 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.283393 0.955558 0.952767 Br\n0.500000 0.500000 0.000000 Br\n0.455558 0.547233 0.716607 Br\n0.783393 0.544442 0.047233 Br\n0.547233 0.716607 0.455558 Br\n0.044442 0.452767 0.216607 Br\n0.547233 0.783393 0.955558 Br\n0.955558 0.952767 0.283393 Br\n0.047233 0.783393 0.544442 Br\n0.216607 0.455558 0.952767 Br\n0.044442 0.047233 0.716607 Br\n0.047233 0.716607 0.044442 Br\n0.955558 0.547233 0.783393 Br\n",
"nsites": 72,
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"elements": [
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"formula_full": "Yb4 Hg24 As16 Br28",
"formula_reduced": "YbHg6As4Br7",
"formula_anonymous": "AB4C6D7",
"energy": -185.19870645,
"energy_per_atom": -2.57220425625,
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"spacegroup": 205
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{
"id": "mp-720260",
"created_at": "2022-09-04T14:47:56.466133Z",
"structure_string": "Mg1 P1 H1 O9\n1.0\n3.730704 -3.903940 0.000000\n3.730704 3.903940 0.000000\n-0.354516 0.000000 5.388248\nMg P H O\n1 1 1 9\ndirect\n0.980752 0.980752 0.980752 Mg\n0.519613 0.519613 0.519613 P\n0.361227 0.361227 0.361227 H\n0.478800 0.787119 0.456701 O\n0.787119 0.456701 0.478800 O\n0.456701 0.478800 0.787119 O\n0.957930 0.388972 0.043008 O\n0.388972 0.043008 0.957930 O\n0.043008 0.957930 0.388972 O\n0.912674 0.021543 0.571237 O\n0.021543 0.571237 0.912674 O\n0.571237 0.912674 0.021543 O\n",
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"density_atomic": 0.0764556785164515,
"volume": 156.95367869134634,
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"formula_full": "Mg1 P1 H1 O9",
"formula_reduced": "MgPHO9",
"formula_anonymous": "ABCD9",
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{
"id": "mp-1175166",
"created_at": "2022-09-04T14:47:46.153796Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.459782 6.382531 0.000000\n-1.459782 6.382531 0.000000\n0.000000 2.996891 11.573774\nLi Mn Co O\n7 2 3 12\ndirect\n0.667512 0.667512 0.587639 Li\n0.330966 0.330966 0.422883 Li\n0.001478 0.001478 0.244122 Li\n0.667985 0.667985 0.074502 Li\n0.327724 0.327724 0.911075 Li\n0.005454 0.005454 0.755282 Li\n0.668620 0.668620 0.836819 Li\n0.006708 0.006708 0.997222 Mn\n0.000126 0.000126 0.500879 Mn\n0.317399 0.317399 0.678127 Co\n0.672551 0.672551 0.329330 Co\n0.328406 0.328406 0.164799 Co\n0.503899 0.503899 0.387792 O\n0.164831 0.164831 0.216246 O\n0.839639 0.839639 0.049127 O\n0.499284 0.499284 0.893000 O\n0.173135 0.173135 0.703061 O\n0.846108 0.846108 0.543701 O\n0.839430 0.839430 0.780428 O\n0.499702 0.499702 0.607380 O\n0.158841 0.158841 0.452039 O\n0.829457 0.829457 0.287831 O\n0.496202 0.496202 0.113635 O\n0.154544 0.154544 0.963082 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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"updated_at": "2021-11-28T01:38:21.063000Z",
"spacegroup": 8
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{
"id": "mp-1032543",
"created_at": "2022-09-04T14:47:55.721121Z",
"structure_string": "Hf1 Mg6 Zn1 O8\n1.0\n8.907485 0.000000 0.000000\n-0.000000 4.348660 0.000000\n0.000000 0.000000 4.348660\nHf Mg Zn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260875 0.000000 0.500000 Mg\n0.739125 0.000000 0.500000 Mg\n0.260875 0.500000 -0.000000 Mg\n0.739125 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.268160 -0.000000 -0.000000 O\n0.731840 0.000000 0.000000 O\n0.255928 0.500000 0.500000 O\n0.744072 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Hf1 Mg6 Zn1 O8",
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{
"id": "mp-1106350",
"created_at": "2022-09-04T14:47:56.305603Z",
"structure_string": "Pd2 N8 Cl4 O2\n1.0\n7.648408 0.000000 0.000000\n0.000000 7.648408 0.000000\n0.000000 0.000000 6.031425\nPd N Cl O\n2 8 4 2\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.727287 0.669395 0.000000 N\n0.272713 0.330605 0.000000 N\n0.227287 0.830605 0.000000 N\n0.772713 0.169395 0.000000 N\n0.330605 0.727287 0.000000 N\n0.669395 0.272713 0.000000 N\n0.169395 0.227287 0.000000 N\n0.830605 0.772713 0.000000 N\n0.802543 0.302543 0.500000 Cl\n0.197457 0.697457 0.500000 Cl\n0.302543 0.197457 0.500000 Cl\n0.697457 0.802543 0.500000 Cl\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Pd2 N8 Cl4 O2",
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{
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"structure_string": "Mg4 Ni2 W2 O12\n1.0\n5.220444 0.000000 0.000000\n0.000000 5.011549 0.000000\n0.000000 4.876654 8.300615\nMg Ni W O\n4 2 2 12\ndirect\n0.054934 0.294470 0.734586 Mg\n0.554934 0.705530 0.765414 Mg\n0.945066 0.705530 0.265414 Mg\n0.445066 0.294470 0.234586 Mg\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.293359 0.707297 0.602370 O\n0.793359 0.292703 0.897630 O\n0.706641 0.292703 0.397630 O\n0.206641 0.707297 0.102370 O\n0.198723 0.365093 0.443063 O\n0.698723 0.634907 0.056937 O\n0.801277 0.634907 0.556937 O\n0.301277 0.365093 0.943063 O\n0.404270 0.051297 0.793055 O\n0.904270 0.948703 0.706945 O\n0.095730 0.051297 0.293055 O\n0.595730 0.948703 0.206945 O\n",
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{
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"structure_string": "Sr1 Mg6 Co1 O8\n1.0\n8.673820 0.000000 0.000000\n0.000000 4.500254 0.000000\n0.000000 0.000000 4.500254\nSr Mg Co O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237972 0.000000 0.500000 Mg\n0.762028 0.000000 0.500000 Mg\n0.237972 0.500000 0.000000 Mg\n0.762028 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.227305 0.000000 0.000000 O\n0.772695 0.000000 0.000000 O\n0.248700 0.500000 0.500000 O\n0.751300 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Sr2 Fe1 Co1 O6\n1.0\n3.864563 0.000000 0.000000\n0.000000 3.864563 0.000000\n0.000000 0.000000 7.872226\nSr Fe Co O\n2 1 1 6\ndirect\n0.500000 0.500000 0.746709 Sr\n0.500000 0.500000 0.253291 Sr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.750515 O\n0.000000 0.000000 0.249485 O\n",
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{
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"elements": [
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],
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"formula_full": "Pr4 H32 S6 O40",
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"updated_at": "2021-11-28T01:38:19.439000Z",
"spacegroup": 15
},
{
"id": "mp-761038",
"created_at": "2022-09-04T14:48:02.903613Z",
"structure_string": "Li10 Ni4 P6 O24\n1.0\n8.318733 0.000000 0.000000\n4.155142 7.253441 0.000000\n4.116620 2.372865 7.848414\nLi Ni P O\n10 4 6 24\ndirect\n0.272209 0.926815 0.133197 Li\n0.923093 0.687214 0.112086 Li\n0.692797 0.275115 0.101532 Li\n0.899820 0.462382 0.420489 Li\n0.483802 0.213561 0.408540 Li\n0.516198 0.786439 0.591460 Li\n0.100180 0.537618 0.579511 Li\n0.307203 0.724885 0.898468 Li\n0.076907 0.312786 0.887914 Li\n0.727791 0.073185 0.866803 Li\n0.654370 0.653655 0.043485 Ni\n0.142794 0.126754 0.575702 Ni\n0.857206 0.873246 0.424298 Ni\n0.345630 0.346345 0.956515 Ni\n0.954833 0.254870 0.248446 P\n0.546937 0.957602 0.242596 P\n0.253805 0.544659 0.243291 P\n0.746195 0.455341 0.756709 P\n0.453063 0.042398 0.757404 P\n0.045167 0.745130 0.751554 P\n0.143939 0.206267 0.097826 O\n0.834527 0.475290 0.204575 O\n0.498889 0.837152 0.193598 O\n0.547924 0.151770 0.098211 O\n0.199918 0.543670 0.100949 O\n0.998850 0.201124 0.412174 O\n0.753581 0.845282 0.266921 O\n0.406203 0.999682 0.413149 O\n0.474730 0.484487 0.198501 O\n0.138665 0.748212 0.265945 O\n0.193368 0.398109 0.416307 O\n0.836691 0.145523 0.267730 O\n0.163309 0.854477 0.732270 O\n0.806632 0.601891 0.583693 O\n0.861335 0.251788 0.734055 O\n0.525270 0.515513 0.801499 O\n0.593797 0.000318 0.586851 O\n0.246419 0.154718 0.733079 O\n0.001150 0.798876 0.587826 O\n0.800082 0.456330 0.899051 O\n0.452076 0.848230 0.901789 O\n0.501111 0.162848 0.806402 O\n0.165473 0.524710 0.795425 O\n0.856061 0.793733 0.902174 O\n",
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"formula_full": "Li10 Ni4 P6 O24",
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{
"id": "mp-1218154",
"created_at": "2022-09-04T14:47:55.902636Z",
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{
"id": "mp-1234421",
"created_at": "2022-09-04T14:47:55.904991Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.131893 4.131647 3.038467\n-0.092453 4.888095 -4.195025\n-4.887471 0.092951 -4.194964\nCa Mn O F\n1 6 5 7\ndirect\n0.833234 0.407564 0.925771 Ca\n0.833335 0.894465 0.438878 Mn\n0.715826 0.407678 0.447301 Mn\n0.333345 0.690733 0.642476 Mn\n0.191589 0.280424 0.353019 Mn\n0.475149 0.980236 0.052859 Mn\n0.950903 0.885994 0.925754 Mn\n0.645388 0.641056 0.599625 O\n0.928317 0.201683 0.310456 O\n0.738274 0.022906 0.131664 O\n0.021281 0.733652 0.692344 O\n0.333235 0.974595 0.358564 O\n0.653337 0.064800 0.720149 F\n0.333425 0.388233 0.945159 F\n0.281848 0.878868 0.908626 F\n0.384773 0.424910 0.454225 F\n0.662666 0.640422 0.089677 F\n0.004171 0.243615 0.693082 F\n0.013237 0.613168 0.268702 F\n",
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]
}