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{
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{
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{
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{
"id": "mp-1211018",
"created_at": "2022-09-04T14:46:56.816132Z",
"structure_string": "Lu12 Fe2 Pb3\n1.0\n-4.787525 4.787525 4.884430\n4.787525 -4.787525 4.884430\n4.787525 4.787525 -4.884430\nLu Fe Pb\n12 2 3\ndirect\n0.309605 0.309605 0.619209 Lu\n0.690395 0.690395 0.380791 Lu\n0.309605 0.690395 0.000000 Lu\n0.690395 0.309605 0.000000 Lu\n0.458339 0.212248 0.246091 Lu\n0.541661 0.787752 0.753909 Lu\n0.966157 0.212248 0.753909 Lu\n0.212248 0.966157 0.753909 Lu\n0.033843 0.787752 0.246091 Lu\n0.787752 0.033843 0.246091 Lu\n0.212248 0.458339 0.246091 Lu\n0.787752 0.541661 0.753909 Lu\n0.380809 0.380809 0.000000 Fe\n0.619191 0.619191 0.000000 Fe\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "P8 H8 N16\n1.0\n0.000000 -4.892731 0.000000\n-7.680212 0.000000 2.562526\n0.059483 0.000000 -8.316971\nP H N\n8 8 16\ndirect\n0.711789 0.318138 0.264373 P\n0.711789 0.681862 0.235627 P\n0.288211 0.681862 0.735627 P\n0.288211 0.318138 0.764373 P\n0.807427 0.181781 0.878143 P\n0.807427 0.818219 0.621857 P\n0.192573 0.818219 0.121857 P\n0.192573 0.181781 0.378143 P\n0.301202 0.455201 0.369282 H\n0.301202 0.544799 0.130718 H\n0.698798 0.544799 0.630718 H\n0.698798 0.455201 0.869282 H\n0.689825 0.043816 0.068444 H\n0.689825 0.956184 0.431556 H\n0.310175 0.956184 0.931556 H\n0.310175 0.043816 0.568444 H\n0.799460 0.500000 0.250000 N\n0.200540 0.500000 0.750000 N\n0.719267 0.169104 0.069190 N\n0.719267 0.830896 0.430810 N\n0.280733 0.830896 0.930810 N\n0.280733 0.169104 0.569190 N\n0.386454 0.333839 0.335417 N\n0.386454 0.666161 0.164583 N\n0.613546 0.666161 0.664583 N\n0.613546 0.333839 0.835417 N\n0.716476 0.000000 0.750000 N\n0.283524 0.000000 0.250000 N\n0.882355 0.245708 0.390969 N\n0.882355 0.754292 0.109031 N\n0.117645 0.754292 0.609031 N\n0.117645 0.245708 0.890969 N\n",
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"formula_full": "P8 H8 N16",
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{
"id": "mp-770552",
"created_at": "2022-09-04T14:46:56.832016Z",
"structure_string": "Li4 Ti2 Cr3 Ni3 O16\n1.0\n2.900905 5.116207 0.000000\n-2.900905 5.116207 0.000000\n0.000000 0.364306 9.445656\nLi Ti Cr Ni O\n4 2 3 3 16\ndirect\n0.660597 0.660597 0.108203 Li\n0.997741 0.997741 0.007202 Li\n0.997101 0.997101 0.504800 Li\n0.336646 0.336646 0.603967 Li\n0.663056 0.663056 0.499826 Ti\n0.332030 0.332030 0.001877 Ti\n0.346532 0.836073 0.780419 Cr\n0.836073 0.346532 0.780419 Cr\n0.170816 0.170816 0.278537 Cr\n0.829603 0.829603 0.791063 Ni\n0.167168 0.657116 0.288059 Ni\n0.657116 0.167168 0.288059 Ni\n0.337258 0.845022 0.404456 O\n0.520535 0.520535 0.657924 O\n0.648779 0.648779 0.896615 O\n0.007570 0.007570 0.696064 O\n0.000247 0.000247 0.196096 O\n0.845022 0.337258 0.404456 O\n0.509762 0.961614 0.658215 O\n0.961614 0.509762 0.658215 O\n0.168711 0.168711 0.899999 O\n0.836348 0.836348 0.404335 O\n0.032316 0.467947 0.156502 O\n0.467947 0.032316 0.156502 O\n0.327744 0.327744 0.389192 O\n0.177162 0.664120 0.908207 O\n0.473967 0.473967 0.166963 O\n0.664120 0.177162 0.908207 O\n",
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{
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"structure_string": "Al1 H6 N2 F3\n1.0\n-3.780059 0.000000 0.000000\n-1.890029 -3.754073 3.844090\n1.890029 3.577649 3.667710\nAl H N F\n1 6 2 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.121917 0.555200 0.799034 H\n0.878083 0.444800 0.200966 H\n0.140448 0.748861 0.602872 H\n0.286436 0.251139 0.397128 H\n0.859552 0.251139 0.397128 H\n0.713564 0.748861 0.602872 H\n0.996323 0.734067 0.726712 N\n0.003677 0.265933 0.273288 N\n0.245182 0.766119 0.256484 F\n0.754818 0.233881 0.743516 F\n0.500000 0.000000 0.000000 F\n",
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{
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"structure_string": "Li8 V8 S12 O48\n1.0\n8.788535 0.000000 0.000000\n0.000000 8.982581 0.000000\n0.000000 0.000000 12.461260\nLi V S O\n8 8 12 48\ndirect\n0.216374 0.277249 0.182269 Li\n0.783626 0.777249 0.182269 Li\n0.283626 0.777249 0.317731 Li\n0.716374 0.277249 0.317731 Li\n0.283626 0.722751 0.682269 Li\n0.716374 0.222751 0.682269 Li\n0.216374 0.222751 0.817731 Li\n0.783626 0.722751 0.817731 Li\n0.252464 0.962360 0.113728 V\n0.747536 0.462360 0.113728 V\n0.752464 0.962360 0.386272 V\n0.247536 0.462360 0.386272 V\n0.247536 0.037640 0.613728 V\n0.752464 0.537640 0.613728 V\n0.252464 0.537640 0.886272 V\n0.747536 0.037640 0.886272 V\n0.455029 0.250000 0.000000 S\n0.544971 0.750000 0.000000 S\n0.102415 0.605696 0.146753 S\n0.897585 0.105696 0.146753 S\n0.397585 0.105696 0.353247 S\n0.602415 0.605696 0.353247 S\n0.044971 0.750000 0.500000 S\n0.955029 0.250000 0.500000 S\n0.397585 0.394304 0.646753 S\n0.602415 0.894304 0.646753 S\n0.102415 0.894304 0.853247 S\n0.897585 0.394304 0.853247 S\n0.136630 0.574933 0.034330 O\n0.863370 0.074933 0.034330 O\n0.545095 0.361348 0.057261 O\n0.454905 0.861348 0.057261 O\n0.352817 0.175683 0.080603 O\n0.647183 0.675683 0.080603 O\n0.066162 0.113330 0.162742 O\n0.933838 0.613330 0.162742 O\n0.168651 0.751079 0.181791 O\n0.831349 0.251079 0.181791 O\n0.834421 0.984495 0.216178 O\n0.165579 0.484495 0.216178 O\n0.334421 0.984495 0.283822 O\n0.665579 0.484495 0.283822 O\n0.668651 0.751079 0.318209 O\n0.331349 0.251079 0.318209 O\n0.433838 0.613330 0.337258 O\n0.566162 0.113330 0.337258 O\n0.147183 0.675683 0.419397 O\n0.852817 0.175683 0.419397 O\n0.045095 0.361348 0.442739 O\n0.954905 0.861348 0.442739 O\n0.636630 0.574933 0.465670 O\n0.363370 0.074933 0.465670 O\n0.363370 0.425067 0.534330 O\n0.636630 0.925067 0.534330 O\n0.045095 0.138652 0.557261 O\n0.954905 0.638652 0.557261 O\n0.147183 0.824317 0.580603 O\n0.852817 0.324317 0.580603 O\n0.433838 0.886670 0.662742 O\n0.566162 0.386670 0.662742 O\n0.331349 0.248921 0.681791 O\n0.668651 0.748921 0.681791 O\n0.334421 0.515505 0.716178 O\n0.665579 0.015505 0.716178 O\n0.165579 0.015505 0.783822 O\n0.834421 0.515505 0.783822 O\n0.168651 0.748921 0.818209 O\n0.831349 0.248921 0.818209 O\n0.066162 0.386670 0.837258 O\n0.933838 0.886670 0.837258 O\n0.352817 0.324317 0.919397 O\n0.647183 0.824317 0.919397 O\n0.454905 0.638652 0.942739 O\n0.545095 0.138652 0.942739 O\n0.136630 0.925067 0.965670 O\n0.863370 0.425067 0.965670 O\n",
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{
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"elements": [
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],
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"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
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"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
"id": "mp-1444362",
"created_at": "2022-09-04T14:46:56.837636Z",
"structure_string": "Mg1 Co4 S8\n1.0\n6.218119 -3.336532 0.000000\n6.218119 3.336532 0.000000\n4.427796 0.000000 5.494732\nMg Co S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.270768 0.764296 0.764296 S\n0.235704 0.235704 0.729232 S\n0.729232 0.235704 0.235704 S\n0.235704 0.729232 0.235704 S\n0.266296 0.266296 0.266296 S\n0.733704 0.733704 0.733704 S\n0.764296 0.270768 0.764296 S\n0.764296 0.764296 0.270768 S\n",
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"volume_molar": 10.561810821487548,
"formula_full": "Mg1 Co4 S8",
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"formula_anonymous": "AB4C8",
"energy": -72.82792606,
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{
"id": "mp-1017062",
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"structure_string": "Mg12 W2 C2\n1.0\n4.174342 0.000000 0.000000\n0.000000 6.845774 0.000000\n0.000000 0.000000 11.432322\nMg W C\n12 2 2\ndirect\n0.000000 0.286256 0.085491 Mg\n0.000000 0.713743 0.085491 Mg\n0.000000 0.500000 0.824100 Mg\n0.500000 0.241813 0.896577 Mg\n0.500000 0.758187 0.896577 Mg\n0.500000 0.500000 0.648065 Mg\n0.000000 0.786256 0.585491 Mg\n0.000000 0.213744 0.585491 Mg\n0.000000 0.000000 0.324100 Mg\n0.500000 0.741813 0.396577 Mg\n0.500000 0.258187 0.396577 Mg\n0.500000 0.000000 0.148065 Mg\n0.000000 0.500000 0.296225 W\n0.000000 0.000000 0.796225 W\n0.500000 0.500000 0.267473 C\n0.500000 0.000000 0.767473 C\n",
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],
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{
"id": "mp-754266",
"created_at": "2022-09-04T14:46:56.845718Z",
"structure_string": "Li8 Ti1 S6\n1.0\n6.403306 -3.360275 0.000000\n6.403306 3.360275 0.000000\n4.639927 0.000000 5.546607\nLi Ti S\n8 1 6\ndirect\n0.516644 0.897203 0.227528 Li\n0.772472 0.483356 0.102797 Li\n0.102797 0.772472 0.483356 Li\n0.658565 0.658565 0.658565 Li\n0.341435 0.341435 0.341435 Li\n0.897203 0.227528 0.516644 Li\n0.227528 0.516644 0.897203 Li\n0.483356 0.102797 0.772472 Li\n0.000000 0.000000 0.000000 Ti\n0.378080 0.764202 0.088387 S\n0.911612 0.621920 0.235798 S\n0.235798 0.911613 0.621920 S\n0.764202 0.088388 0.378080 S\n0.088387 0.378080 0.764202 S\n0.621920 0.235798 0.911613 S\n",
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],
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"density": 2.057731828864254,
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"volume": 238.69123319406177,
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"formula_full": "Li8 Ti1 S6",
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}
]
}