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{
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{
"id": "mp-1104162",
"created_at": "2022-09-04T14:41:20.198557Z",
"structure_string": "Mn4 Zn2 S8\n1.0\n0.000000 5.064443 5.064443\n5.064443 0.000000 5.064443\n5.064443 5.064443 0.000000\nMn Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.847714 0.384095 0.384095 S\n0.384095 0.847714 0.384095 S\n0.384095 0.384095 0.847714 S\n0.384095 0.384095 0.384095 S\n0.402286 0.865905 0.865905 S\n0.865905 0.402286 0.865905 S\n0.865905 0.865905 0.402286 S\n0.865905 0.865905 0.865905 S\n",
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"formula_full": "Mn4 Zn2 S8",
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"spacegroup": 227
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{
"id": "mp-29679",
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"structure_string": "Hg4 P2 Cl4\n1.0\n4.083185 4.444248 0.000000\n-4.083185 4.444248 0.000000\n0.000000 3.465865 6.928021\nHg P Cl\n4 2 4\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.706657 0.706657 0.571626 Hg\n0.293343 0.293343 0.428374 Hg\n0.638141 0.638141 0.915745 P\n0.361859 0.361859 0.084255 P\n0.722616 0.277384 0.500000 Cl\n0.277384 0.722616 0.500000 Cl\n0.107550 0.107550 0.778831 Cl\n0.892450 0.892450 0.221169 Cl\n",
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"Cl"
],
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"volume": 251.44125404430164,
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"formula_full": "Hg4 P2 Cl4",
"formula_reduced": "Hg2PCl2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:35:17.980000Z",
"spacegroup": 12
},
{
"id": "mp-15547",
"created_at": "2022-09-04T14:41:20.525439Z",
"structure_string": "Na16 Zn8 Ga8 F56\n1.0\n3.712487 6.355088 0.000000\n-3.712487 6.355088 0.000000\n0.000000 4.074675 24.448928\nNa Zn Ga F\n16 8 8 56\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.212365 0.787635 0.250000 Na\n0.787635 0.212365 0.750000 Na\n0.204399 0.300644 0.249827 Na\n0.699356 0.795601 0.250173 Na\n0.795601 0.699356 0.750173 Na\n0.300644 0.204399 0.749827 Na\n0.865412 0.882223 0.378230 Na\n0.117777 0.134588 0.121770 Na\n0.134588 0.117777 0.621770 Na\n0.882223 0.865412 0.878230 Na\n0.369125 0.386298 0.372160 Zn\n0.613702 0.630875 0.127840 Zn\n0.630875 0.613702 0.627840 Zn\n0.386298 0.369125 0.872160 Zn\n0.865165 0.387718 0.374196 Zn\n0.612282 0.134835 0.125804 Zn\n0.134835 0.612282 0.625804 Zn\n0.387718 0.865165 0.874196 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.751392 0.248608 0.250000 Ga\n0.248608 0.751392 0.750000 Ga\n0.363052 0.889552 0.374769 Ga\n0.110448 0.636948 0.125231 Ga\n0.636948 0.110448 0.625231 Ga\n0.889552 0.363052 0.874769 Ga\n0.812930 0.364884 0.953131 F\n0.635116 0.187070 0.546869 F\n0.187070 0.635116 0.046869 F\n0.364884 0.812930 0.453131 F\n0.972799 0.357618 0.796831 F\n0.642382 0.027201 0.703169 F\n0.027201 0.642382 0.203169 F\n0.357618 0.972799 0.296831 F\n0.142174 0.020311 0.709537 F\n0.979689 0.857826 0.790463 F\n0.857826 0.979689 0.290463 F\n0.020311 0.142174 0.209537 F\n0.789707 0.869345 0.968308 F\n0.130655 0.210293 0.531692 F\n0.210293 0.130655 0.031692 F\n0.869345 0.789707 0.468308 F\n0.304578 0.642962 0.901532 F\n0.357038 0.695422 0.598468 F\n0.695422 0.357038 0.098468 F\n0.642962 0.304578 0.401532 F\n0.465124 0.091253 0.845053 F\n0.363807 0.858657 0.793480 F\n0.908747 0.534876 0.654947 F\n0.091253 0.465124 0.345053 F\n0.701398 0.656862 0.859368 F\n0.343138 0.298602 0.640632 F\n0.298602 0.343138 0.140632 F\n0.656862 0.701398 0.359368 F\n0.074061 0.069134 0.890890 F\n0.930866 0.925939 0.609110 F\n0.925939 0.930866 0.109110 F\n0.069134 0.074061 0.390890 F\n0.252490 0.421152 0.453242 F\n0.578849 0.747510 0.046758 F\n0.747510 0.578849 0.546758 F\n0.421151 0.252490 0.953242 F\n0.477166 0.362742 0.290355 F\n0.637258 0.522834 0.209645 F\n0.522834 0.637258 0.709645 F\n0.362742 0.477166 0.790355 F\n0.271447 0.701076 0.358656 F\n0.298924 0.728553 0.141344 F\n0.728553 0.298924 0.641344 F\n0.701076 0.271447 0.858656 F\n0.459450 0.074831 0.390108 F\n0.925169 0.540550 0.109892 F\n0.540550 0.925169 0.609892 F\n0.074831 0.459450 0.890108 F\n0.865767 0.418529 0.454926 F\n0.581471 0.134233 0.045074 F\n0.134233 0.581471 0.545074 F\n0.418529 0.865767 0.954926 F\n0.858657 0.363807 0.293480 F\n0.636193 0.141343 0.206520 F\n0.141343 0.636193 0.706520 F\n0.534876 0.908747 0.154947 F\n",
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"elements": [
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"Zn",
"Ga",
"F"
],
"chemical_system": "F-Ga-Na-Zn",
"density": 3.616855784845444,
"density_atomic": 0.07627923777135201,
"volume": 1153.6559956692427,
"volume_molar": 7.894862266520602,
"formula_full": "Na16 Zn8 Ga8 F56",
"formula_reduced": "Na2ZnGaF7",
"formula_anonymous": "ABC2D7",
"energy": -418.38632796,
"energy_per_atom": -4.754390090454546,
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"updated_at": "2021-11-28T01:35:18.865000Z",
"spacegroup": 15
},
{
"id": "mp-19879",
"created_at": "2022-09-04T14:41:19.541890Z",
"structure_string": "P4 Pd12\n1.0\n5.262463 0.000000 0.000000\n0.000000 6.054275 0.000000\n0.000000 0.000000 7.552832\nP Pd\n4 12\ndirect\n0.457420 0.881628 0.250000 P\n0.957420 0.618372 0.750000 P\n0.042580 0.381628 0.250000 P\n0.542580 0.118372 0.750000 P\n0.868670 0.027766 0.250000 Pd\n0.368670 0.472234 0.750000 Pd\n0.631330 0.527766 0.250000 Pd\n0.131330 0.972234 0.750000 Pd\n0.336953 0.174798 0.063133 Pd\n0.836953 0.325202 0.936867 Pd\n0.163047 0.674798 0.436867 Pd\n0.663047 0.825202 0.563133 Pd\n0.663047 0.825202 0.936867 Pd\n0.163047 0.674798 0.063133 Pd\n0.836953 0.325202 0.563133 Pd\n0.336953 0.174798 0.436867 Pd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "P-Pd",
"density": 9.667319545308365,
"density_atomic": 0.06649040202339494,
"volume": 240.6362349015476,
"volume_molar": 9.057157990834652,
"formula_full": "P4 Pd12",
"formula_reduced": "PPd3",
"formula_anonymous": "AB3",
"energy": -91.47948279,
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"updated_at": "2021-11-28T01:35:14.277000Z",
"spacegroup": 62
},
{
"id": "mp-18157",
"created_at": "2022-09-04T14:41:22.827504Z",
"structure_string": "Si4 P8 O28\n1.0\n12.193570 0.000000 0.000000\n0.000000 4.805481 0.000000\n0.000000 4.653177 7.766449\nSi P O\n4 8 28\ndirect\n0.352027 0.619538 0.154091 Si\n0.852027 0.380462 0.345909 Si\n0.647973 0.380462 0.845909 Si\n0.147973 0.619538 0.654091 Si\n0.199396 0.220400 0.052155 P\n0.699396 0.779600 0.447845 P\n0.800604 0.779600 0.947845 P\n0.300604 0.220400 0.552155 P\n0.018987 0.902472 0.303300 P\n0.518987 0.097528 0.196700 P\n0.981013 0.097528 0.696700 P\n0.481013 0.902472 0.803300 P\n0.264864 0.322793 0.159379 O\n0.764864 0.677207 0.340621 O\n0.735136 0.677207 0.840621 O\n0.235136 0.322793 0.659379 O\n0.240325 0.902985 0.072140 O\n0.740325 0.097015 0.427860 O\n0.759675 0.097015 0.927860 O\n0.259675 0.902985 0.572140 O\n0.187954 0.495935 0.867101 O\n0.687954 0.504065 0.632899 O\n0.812046 0.504065 0.132899 O\n0.312046 0.495935 0.367101 O\n0.423879 0.159472 0.625916 O\n0.923879 0.840528 0.874084 O\n0.576121 0.840528 0.374084 O\n0.076121 0.159472 0.125916 O\n0.536478 0.664049 0.762865 O\n0.036478 0.335951 0.737135 O\n0.463522 0.335951 0.237135 O\n0.963522 0.664049 0.262865 O\n0.561960 0.082471 0.850179 O\n0.061960 0.917529 0.649821 O\n0.438040 0.917529 0.149821 O\n0.938040 0.082471 0.350179 O\n0.390573 0.742131 0.937892 O\n0.890573 0.257869 0.562108 O\n0.609427 0.257869 0.062108 O\n0.109427 0.742131 0.437892 O\n",
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"volume": 455.082604511444,
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"formula_full": "Si4 P8 O28",
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},
{
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"structure_string": "U4 V8 O32\n1.0\n6.329261 0.000000 0.000000\n0.000000 10.653950 0.000000\n0.000000 0.000000 11.236584\nU V O\n4 8 32\ndirect\n0.392713 0.620614 0.250000 U\n0.607287 0.379386 0.750000 U\n0.892713 0.879386 0.250000 U\n0.107287 0.120614 0.750000 U\n0.819617 0.814888 0.600073 V\n0.680383 0.314888 0.100073 V\n0.680383 0.314888 0.399927 V\n0.819617 0.814888 0.899927 V\n0.319618 0.685112 0.899927 V\n0.319618 0.685112 0.600073 V\n0.180383 0.185112 0.399927 V\n0.180383 0.185112 0.100073 V\n0.145187 0.036888 0.139478 O\n0.053305 0.728808 0.942337 O\n0.697820 0.249033 0.250000 O\n0.197820 0.250967 0.250000 O\n0.645187 0.463112 0.360522 O\n0.946695 0.271192 0.442337 O\n0.651913 0.733447 0.250000 O\n0.446695 0.228808 0.442337 O\n0.837308 0.879550 0.413773 O\n0.837308 0.879550 0.086227 O\n0.553305 0.771192 0.942337 O\n0.151913 0.766553 0.250000 O\n0.854813 0.963112 0.860522 O\n0.662692 0.379550 0.913773 O\n0.162692 0.120450 0.913773 O\n0.354813 0.536888 0.860522 O\n0.354813 0.536888 0.639478 O\n0.802180 0.749033 0.750000 O\n0.348087 0.266553 0.750000 O\n0.645187 0.463112 0.139478 O\n0.302180 0.750967 0.750000 O\n0.162692 0.120450 0.586227 O\n0.337308 0.620450 0.086227 O\n0.854813 0.963112 0.639478 O\n0.446695 0.228808 0.057663 O\n0.946695 0.271192 0.057663 O\n0.053305 0.728808 0.557663 O\n0.337308 0.620450 0.413773 O\n0.848087 0.233447 0.750000 O\n0.145187 0.036888 0.360522 O\n0.662692 0.379550 0.586227 O\n0.553305 0.771192 0.557663 O\n",
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"formula_full": "U4 V8 O32",
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{
"id": "mp-17551",
"created_at": "2022-09-04T14:41:17.662871Z",
"structure_string": "Sr4 Ni4 P8 O28\n1.0\n8.335592 0.000000 0.000000\n0.000000 5.330772 0.000000\n0.000000 0.028282 12.795072\nSr Ni P O\n4 4 8 28\ndirect\n0.158651 0.214732 0.781625 Sr\n0.658651 0.285268 0.718375 Sr\n0.841349 0.785268 0.218375 Sr\n0.341349 0.714732 0.281625 Sr\n0.351069 0.686985 0.612541 Ni\n0.851069 0.813015 0.887459 Ni\n0.648931 0.313015 0.387459 Ni\n0.148931 0.186985 0.112541 Ni\n0.303571 0.191641 0.482457 P\n0.803571 0.308359 0.017543 P\n0.696429 0.808359 0.517543 P\n0.196429 0.691641 0.982457 P\n0.962960 0.747081 0.664234 P\n0.462960 0.752919 0.835766 P\n0.037040 0.252919 0.335766 P\n0.537040 0.247081 0.164234 P\n0.317205 0.309788 0.591545 O\n0.817205 0.190212 0.908455 O\n0.682795 0.690212 0.408455 O\n0.182795 0.809788 0.091545 O\n0.166022 0.407186 0.979053 O\n0.666022 0.092814 0.520947 O\n0.833978 0.592814 0.020947 O\n0.333978 0.907186 0.479053 O\n0.438638 0.018309 0.794516 O\n0.938638 0.481691 0.705484 O\n0.561362 0.981691 0.205484 O\n0.061362 0.518309 0.294516 O\n0.383463 0.736671 0.950738 O\n0.883463 0.763329 0.549262 O\n0.616537 0.263329 0.049262 O\n0.116537 0.236671 0.450738 O\n0.361747 0.325133 0.151988 O\n0.861747 0.174867 0.348012 O\n0.638253 0.674867 0.848012 O\n0.138253 0.825133 0.651988 O\n0.403932 0.331377 0.399359 O\n0.903932 0.168623 0.100641 O\n0.596068 0.668623 0.600641 O\n0.096068 0.831377 0.899359 O\n0.122008 0.056411 0.266110 O\n0.622008 0.443589 0.233890 O\n0.877992 0.943589 0.733890 O\n0.377992 0.556411 0.766110 O\n",
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{
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