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{
"count": 146323,
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"results": [
{
"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,
"nelements": 6,
"elements": [
"P",
"H",
"Au",
"C",
"Cl",
"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,
"energy_per_atom": -4.969090304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.03812736,
"band_gap": 4.1684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.240000Z",
"spacegroup": 36
},
{
"id": "mp-772307",
"created_at": "2022-09-04T14:42:29.175900Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.634612 0.000000 0.000000\n-0.067052 8.656214 0.000000\n-0.014140 -0.270257 9.982267\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.253239 0.084129 0.123117 Na\n0.997934 0.250245 0.874103 Na\n0.256909 0.080237 0.622840 Li\n0.020140 0.263332 0.384815 Li\n0.478470 0.264749 0.386280 Li\n0.482436 0.266488 0.881667 Li\n0.520045 0.735151 0.115556 Li\n0.980176 0.734759 0.114836 Li\n0.515676 0.738311 0.616918 Li\n0.984661 0.739401 0.617100 Li\n0.749472 0.916054 0.375225 Li\n0.741935 0.914152 0.874616 Li\n0.746721 0.358216 0.115296 Mn\n0.748874 0.356177 0.609902 Mn\n0.250470 0.647748 0.388048 Mn\n0.249473 0.643594 0.887583 Mn\n0.249782 0.413644 0.150486 P\n0.254441 0.407255 0.645643 P\n0.750291 0.594726 0.353636 P\n0.745431 0.594711 0.852816 P\n0.749385 0.042318 0.134828 C\n0.747999 0.041910 0.632999 C\n0.250086 0.957988 0.371433 C\n0.258408 0.946962 0.859045 C\n0.248111 0.106940 0.355644 O\n0.275838 0.095144 0.842838 O\n0.750444 0.088780 0.012235 O\n0.749592 0.089043 0.511164 O\n0.746480 0.142124 0.234262 O\n0.744115 0.141396 0.732842 O\n0.060979 0.322422 0.101532 O\n0.432412 0.321235 0.094840 O\n0.065067 0.311877 0.600303 O\n0.434311 0.311836 0.589197 O\n0.254562 0.416345 0.307404 O\n0.750438 0.423644 0.399169 O\n0.267162 0.415997 0.801864 O\n0.732764 0.426658 0.902581 O\n0.251332 0.584300 0.104568 O\n0.749623 0.588949 0.196746 O\n0.251233 0.576322 0.597119 O\n0.748945 0.585517 0.695946 O\n0.566832 0.688729 0.406126 O\n0.935251 0.689005 0.406642 O\n0.566269 0.696004 0.902451 O\n0.933945 0.684239 0.906397 O\n0.250348 0.863868 0.267975 O\n0.247493 0.854810 0.754086 O\n0.252029 0.903510 0.491260 O\n0.251016 0.889245 0.977173 O\n0.750817 0.895132 0.160162 O\n0.750137 0.894675 0.658687 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7663575731913874,
"density_atomic": 0.09070487877238129,
"volume": 573.2877955825401,
"volume_molar": 6.639268848054158,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.27421087,
"energy_per_atom": -7.312965593653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.36621087,
"band_gap": 3.5518,
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"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.757000Z",
"spacegroup": 1
},
{
"id": "mp-738663",
"created_at": "2022-09-04T14:42:24.892915Z",
"structure_string": "Sn8 H40 C16 N8 O36 F8\n1.0\n9.870514 0.000000 0.000000\n0.000000 10.224494 0.000000\n0.000000 0.975289 12.634709\nSn H C N O F\n8 40 16 8 36 8\ndirect\n0.644843 0.510925 0.609672 Sn\n0.144843 0.489075 0.890328 Sn\n0.355157 0.489075 0.390328 Sn\n0.855157 0.510925 0.109672 Sn\n0.814911 0.128443 0.994385 Sn\n0.314911 0.871557 0.505615 Sn\n0.185089 0.871557 0.005615 Sn\n0.685089 0.128443 0.494385 Sn\n0.960712 0.874712 0.713958 H\n0.460712 0.125288 0.786042 H\n0.039288 0.125288 0.286042 H\n0.539288 0.874712 0.213958 H\n0.897440 0.026928 0.728098 H\n0.397440 0.973072 0.771902 H\n0.102560 0.973072 0.271902 H\n0.602560 0.026928 0.228098 H\n0.913154 0.644965 0.705167 H\n0.413154 0.355035 0.794833 H\n0.086846 0.355035 0.294833 H\n0.586846 0.644965 0.205167 H\n0.066331 0.002738 0.736078 H\n0.566331 0.997262 0.763922 H\n0.933669 0.997262 0.263922 H\n0.433669 0.002738 0.236078 H\n0.890181 0.695781 0.819271 H\n0.390181 0.304219 0.680729 H\n0.109819 0.304219 0.180729 H\n0.609819 0.695781 0.319271 H\n0.964530 0.404167 0.607749 H\n0.464530 0.595833 0.892251 H\n0.035470 0.595833 0.392251 H\n0.535470 0.404167 0.107749 H\n0.101253 0.370303 0.535366 H\n0.601253 0.629697 0.964634 H\n0.898747 0.629697 0.464634 H\n0.398747 0.370303 0.035366 H\n0.976666 0.256278 0.557074 H\n0.476666 0.743722 0.942926 H\n0.023334 0.743722 0.442926 H\n0.523334 0.256278 0.057074 H\n0.081632 0.295670 0.657251 H\n0.581632 0.704330 0.842749 H\n0.918368 0.704330 0.342749 H\n0.418368 0.295670 0.157251 H\n0.983231 0.999931 0.617794 H\n0.483231 0.000069 0.882206 H\n0.016769 0.000069 0.382206 H\n0.516769 0.999931 0.117794 H\n0.682453 0.813194 0.496120 C\n0.182453 0.186806 0.003880 C\n0.317547 0.186806 0.503880 C\n0.817547 0.813194 0.996120 C\n0.754398 0.264827 0.765067 C\n0.254398 0.735173 0.734933 C\n0.245602 0.735173 0.234933 C\n0.745602 0.264827 0.265067 C\n0.660395 0.826555 0.617207 C\n0.160395 0.173445 0.882793 C\n0.339605 0.173445 0.382793 C\n0.839605 0.826555 0.117207 C\n0.723801 0.379479 0.835387 C\n0.223801 0.620521 0.664613 C\n0.276199 0.620521 0.164613 C\n0.776199 0.379479 0.335387 C\n0.031286 0.330488 0.589560 N\n0.531286 0.669512 0.910440 N\n0.968714 0.669512 0.410440 N\n0.468714 0.330488 0.089560 N\n0.977755 0.976164 0.698431 N\n0.477755 0.023836 0.801569 N\n0.022245 0.023836 0.301569 N\n0.522245 0.976164 0.198431 N\n0.780843 0.152221 0.811501 O\n0.280843 0.847779 0.688499 O\n0.219157 0.847779 0.188499 O\n0.719157 0.152221 0.311501 O\n0.707274 0.916726 0.437275 O\n0.207274 0.083274 0.062725 O\n0.292726 0.083274 0.562725 O\n0.792726 0.916726 0.937275 O\n0.626547 0.723731 0.674977 O\n0.126547 0.276269 0.825023 O\n0.373453 0.276269 0.325023 O\n0.873453 0.723731 0.174977 O\n0.691027 0.489840 0.788562 O\n0.191027 0.510160 0.711438 O\n0.308973 0.510160 0.211438 O\n0.808973 0.489840 0.288562 O\n0.753935 0.289995 0.666003 O\n0.253935 0.710005 0.833997 O\n0.246065 0.710005 0.333997 O\n0.746065 0.289995 0.166003 O\n0.735221 0.357141 0.934395 O\n0.235221 0.642859 0.565605 O\n0.264779 0.642859 0.065605 O\n0.764779 0.357141 0.434395 O\n0.673066 0.699428 0.463126 O\n0.173066 0.300572 0.036874 O\n0.326934 0.300572 0.536874 O\n0.826934 0.699428 0.963126 O\n0.674693 0.939399 0.649753 O\n0.174693 0.060601 0.850247 O\n0.325307 0.060601 0.350247 O\n0.825307 0.939399 0.149753 O\n0.947523 0.706268 0.755246 O\n0.447523 0.293732 0.744754 O\n0.052477 0.293732 0.244754 O\n0.552477 0.706268 0.255246 O\n0.857350 0.551834 0.602369 F\n0.357350 0.448166 0.897631 F\n0.142650 0.448166 0.397631 F\n0.642650 0.551834 0.102369 F\n0.604409 0.112750 0.009455 F\n0.104409 0.887250 0.490545 F\n0.395591 0.887250 0.990545 F\n0.895591 0.112750 0.509455 F\n",
"nsites": 116,
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"elements": [
"Sn",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 2.633442224908854,
"density_atomic": 0.09097271419409343,
"volume": 1275.1076081176384,
"volume_molar": 6.619721982958049,
"formula_full": "Sn8 H40 C16 N8 O36 F8",
"formula_reduced": "Sn2H10C4N2O9F2",
"formula_anonymous": "A2B2C2D4E9F10",
"energy": -729.82798203,
"energy_per_atom": -6.29162053474138,
"energy_above_hull": null,
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"energy_uncorrected": -698.51198203,
"band_gap": 2.4831,
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"total_magnetization": 4.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.432000Z",
"spacegroup": 14
},
{
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