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{
"id": "mp-1219357",
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"structure_string": "Sm2 Co17 N2\n1.0\n4.233271 4.718351 0.000000\n-4.233271 4.718351 0.000000\n0.000000 0.884180 6.315524\nSm Co N\n2 17 2\ndirect\n0.349920 0.349920 0.333059 Sm\n0.650080 0.650080 0.666941 Sm\n0.099360 0.099360 0.090181 Co\n0.900640 0.900640 0.909819 Co\n0.654436 0.654436 0.133675 Co\n0.652818 0.142650 0.660284 Co\n0.142650 0.652818 0.660284 Co\n0.345564 0.345564 0.866325 Co\n0.347182 0.857350 0.339716 Co\n0.857350 0.347182 0.339716 Co\n0.718420 0.281580 0.000000 Co\n0.283001 0.997243 0.716350 Co\n0.002757 0.716999 0.283650 Co\n0.716999 0.002757 0.283650 Co\n0.997243 0.283001 0.716350 Co\n0.281580 0.718420 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
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{
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{
"id": "mp-1219247",
"created_at": "2022-09-04T14:41:10.297796Z",
"structure_string": "Sm2 Fe17 C2\n1.0\n4.330407 4.836751 0.000000\n-4.330407 4.836751 0.000000\n0.000000 0.953601 6.431063\nSm Fe C\n2 17 2\ndirect\n0.347343 0.347343 0.333445 Sm\n0.652657 0.652657 0.666555 Sm\n0.658045 0.658045 0.147443 Fe\n0.656323 0.145807 0.658566 Fe\n0.145807 0.656323 0.658566 Fe\n0.341955 0.341955 0.852557 Fe\n0.343677 0.854193 0.341434 Fe\n0.854193 0.343677 0.341434 Fe\n0.095628 0.095628 0.095648 Fe\n0.904372 0.904372 0.904352 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.714024 0.285976 0.000000 Fe\n0.285551 0.000865 0.713904 Fe\n0.999135 0.714449 0.286096 Fe\n0.714449 0.999135 0.286096 Fe\n0.000865 0.285551 0.713904 Fe\n0.285976 0.714024 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
"id": "mp-1204346",
"created_at": "2022-09-04T14:41:01.529854Z",
"structure_string": "Fe4 S4 O34\n1.0\n7.273285 0.000000 0.000000\n0.984165 8.889333 0.000000\n0.769178 4.141654 9.974964\nFe S O\n4 4 34\ndirect\n0.314823 0.569192 0.442088 Fe\n0.685177 0.430808 0.557912 Fe\n0.291640 0.305052 0.788587 Fe\n0.708360 0.694948 0.211413 Fe\n0.298948 0.872286 0.152990 S\n0.701052 0.127714 0.847010 S\n0.018747 0.395577 0.348623 S\n0.981253 0.604423 0.651377 S\n0.511416 0.854175 0.137075 O\n0.488584 0.145825 0.862925 O\n0.251903 0.047790 0.128154 O\n0.748097 0.952210 0.871846 O\n0.253404 0.783011 0.299379 O\n0.746596 0.216989 0.700621 O\n0.216713 0.810024 0.067809 O\n0.783287 0.189976 0.932191 O\n0.096773 0.659563 0.524077 O\n0.903227 0.340437 0.475923 O\n0.056665 0.432086 0.735666 O\n0.943335 0.567914 0.264334 O\n0.027355 0.286806 0.279741 O\n0.972645 0.713194 0.720259 O\n0.210281 0.415047 0.384518 O\n0.789719 0.584953 0.615482 O\n0.418808 0.429581 0.619846 O\n0.581192 0.570419 0.380154 O\n0.540381 0.220647 0.314113 O\n0.459619 0.779353 0.685887 O\n0.162203 0.204318 0.934609 O\n0.837797 0.795682 0.065391 O\n0.339575 0.490192 0.904970 O\n0.660425 0.509808 0.095030 O\n0.229486 0.497149 0.994413 O\n0.770514 0.502851 0.005587 O\n0.424358 0.824726 0.561360 O\n0.575642 0.175274 0.438640 O\n0.195150 0.969407 0.780878 O\n0.804850 0.030593 0.219122 O\n0.200157 0.112757 0.704944 O\n0.799843 0.887243 0.295056 O\n0.304608 0.946987 0.509320 O\n0.695392 0.053013 0.490680 O\n",
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"elements": [
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],
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"density": 2.3060120309049257,
"density_atomic": 0.0651235658604172,
"volume": 644.9278298123421,
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"formula_full": "Fe4 S4 O34",
"formula_reduced": "Fe2S2O17",
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"energy": -241.4393652,
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{
"id": "mp-1223491",
"created_at": "2022-09-04T14:40:59.565970Z",
"structure_string": "La2 Mn17 C2\n1.0\n-4.396183 2.495402 4.135920\n0.000000 -4.994848 4.138379\n4.396183 2.495402 4.135920\nLa Mn C\n2 17 2\ndirect\n0.638615 0.660729 0.638615 La\n0.361385 0.339271 0.361385 La\n0.906513 0.905678 0.906513 Mn\n0.093487 0.094322 0.093487 Mn\n0.735839 0.000000 0.264161 Mn\n0.992150 0.281310 0.718285 Mn\n0.281715 0.718690 0.007850 Mn\n0.007850 0.718690 0.281715 Mn\n0.718285 0.281310 0.992150 Mn\n0.264161 0.000000 0.735839 Mn\n0.334091 0.336437 0.872138 Mn\n0.341320 0.870866 0.341320 Mn\n0.872138 0.336437 0.334091 Mn\n0.665909 0.663563 0.127862 Mn\n0.658680 0.129134 0.658680 Mn\n0.127862 0.663563 0.665909 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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"formula_full": "La2 Mn17 C2",
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{
"id": "mp-1219352",
"created_at": "2022-09-04T14:46:16.084399Z",
"structure_string": "Sm2 Mn17 C2\n1.0\n4.320487 4.798598 0.000000\n-4.320487 4.798598 0.000000\n0.000000 0.949565 6.397188\nSm Mn C\n2 17 2\ndirect\n0.355824 0.355824 0.344639 Sm\n0.644176 0.644176 0.655361 Sm\n0.094770 0.094770 0.094618 Mn\n0.905230 0.905230 0.905382 Mn\n0.729314 0.270686 0.000000 Mn\n0.281398 0.006586 0.719720 Mn\n0.993414 0.718602 0.280280 Mn\n0.718602 0.993414 0.280280 Mn\n0.006586 0.281398 0.719720 Mn\n0.270686 0.729314 0.000000 Mn\n0.133480 0.664520 0.662050 Mn\n0.654401 0.654401 0.128585 Mn\n0.664520 0.133480 0.662050 Mn\n0.866520 0.335480 0.337950 Mn\n0.345599 0.345599 0.871415 Mn\n0.335480 0.866520 0.337950 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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"structure_string": "Ce2 Mn17 C2\n1.0\n-4.315579 2.451694 4.073200\n0.000000 -4.948063 4.099750\n4.315579 2.451694 4.073200\nCe Mn C\n2 17 2\ndirect\n0.644237 0.659107 0.644237 Ce\n0.355763 0.340893 0.355763 Ce\n0.903529 0.902717 0.903529 Mn\n0.096471 0.097283 0.096471 Mn\n0.729209 0.000000 0.270791 Mn\n0.995779 0.278975 0.721590 Mn\n0.278410 0.721025 0.004221 Mn\n0.004221 0.721025 0.278410 Mn\n0.721590 0.278975 0.995779 Mn\n0.270791 0.000000 0.729209 Mn\n0.339074 0.340209 0.860890 Mn\n0.349705 0.865455 0.349705 Mn\n0.860890 0.340209 0.339074 Mn\n0.660926 0.659791 0.139110 Mn\n0.650295 0.134545 0.650295 Mn\n0.139110 0.659791 0.660926 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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{
"id": "mp-1217725",
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"structure_string": "Tb2 Fe17 C2\n1.0\n4.303597 2.497975 4.137623\n-4.303597 2.497975 4.137623\n0.000000 -5.007929 4.144813\nTb Fe C\n2 17 2\ndirect\n0.652766 0.652766 0.664642 Tb\n0.347234 0.347234 0.335358 Tb\n0.903327 0.903327 0.903648 Fe\n0.096673 0.096673 0.096352 Fe\n0.344728 0.344728 0.854816 Fe\n0.343786 0.853132 0.341890 Fe\n0.853132 0.343786 0.341890 Fe\n0.655272 0.655272 0.145184 Fe\n0.656214 0.146868 0.658110 Fe\n0.146868 0.656214 0.658110 Fe\n0.285322 0.714678 0.000000 Fe\n0.714030 0.998161 0.285959 Fe\n0.001839 0.285970 0.714041 Fe\n0.285970 0.001839 0.714041 Fe\n0.998161 0.714030 0.285959 Fe\n0.714678 0.285322 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
"id": "mp-1220610",
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"structure_string": "Nd2 Co17 N2\n1.0\n4.271884 4.727316 0.000000\n-4.271884 4.727316 0.000000\n0.000000 0.904479 6.363230\nNd Co N\n2 17 2\ndirect\n0.650261 0.650261 0.664696 Nd\n0.349739 0.349739 0.335304 Nd\n0.910929 0.910929 0.892649 Co\n0.089071 0.089071 0.107351 Co\n0.345039 0.345039 0.867495 Co\n0.863582 0.342032 0.343132 Co\n0.342032 0.863582 0.343132 Co\n0.654961 0.654961 0.132505 Co\n0.136418 0.657968 0.656868 Co\n0.657968 0.136418 0.656868 Co\n0.718656 0.281344 0.000000 Co\n0.996552 0.716954 0.279114 Co\n0.283046 0.003448 0.720886 Co\n0.003448 0.283046 0.720886 Co\n0.716954 0.996552 0.279114 Co\n0.281344 0.718656 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
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{
"id": "mp-1220651",
"created_at": "2022-09-04T14:47:40.973026Z",
"structure_string": "Nd2 Mn17 C2\n1.0\n4.322430 2.483073 4.120912\n-4.322430 2.483073 4.120912\n0.000000 -4.970920 4.123906\nNd Mn C\n2 17 2\ndirect\n0.645356 0.645356 0.661555 Nd\n0.354644 0.354644 0.338445 Nd\n0.908489 0.908489 0.907458 Mn\n0.091511 0.091511 0.092542 Mn\n0.268248 0.731752 0.000000 Mn\n0.720443 0.996586 0.282183 Mn\n0.003414 0.279557 0.717817 Mn\n0.279557 0.003414 0.717817 Mn\n0.996586 0.720443 0.282183 Mn\n0.731752 0.268248 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.869315 0.333821 0.335827 Mn\n0.343754 0.343754 0.865349 Mn\n0.333821 0.869315 0.335827 Mn\n0.130685 0.666179 0.664173 Mn\n0.656246 0.656246 0.134651 Mn\n0.666179 0.130685 0.664173 Mn\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"C"
],
"chemical_system": "C-Mn-Nd",
"density": 7.792545219613161,
"density_atomic": 0.07906311337308712,
"volume": 265.6105875935357,
"volume_molar": 7.616877837307531,
"formula_full": "Nd2 Mn17 C2",
"formula_reduced": "Nd2Mn17C2",
"formula_anonymous": "A2B2C17",
"energy": -184.25129837,
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"energy_uncorrected": -184.25129837,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.2221053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.704000Z",
"spacegroup": 12
},
{
"id": "mp-1217454",
"created_at": "2022-09-04T14:48:14.781808Z",
"structure_string": "Th2 Mn17 C2\n1.0\n-4.351501 2.470305 4.115057\n0.000000 -4.968134 4.131509\n4.351501 2.470305 4.115057\nTh Mn C\n2 17 2\ndirect\n0.644031 0.665926 0.644031 Th\n0.355969 0.334074 0.355969 Th\n0.343047 0.863060 0.343047 Mn\n0.861524 0.339671 0.340150 Mn\n0.340150 0.339671 0.861524 Mn\n0.656953 0.136940 0.656953 Mn\n0.138476 0.660329 0.659850 Mn\n0.659850 0.660329 0.138476 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.733776 0.000000 0.266224 Mn\n0.996449 0.278548 0.722541 Mn\n0.277459 0.721452 0.003551 Mn\n0.003551 0.721452 0.277459 Mn\n0.722541 0.278548 0.996449 Mn\n0.266224 0.000000 0.733776 Mn\n0.906379 0.902151 0.906379 Mn\n0.093621 0.097849 0.093621 Mn\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Th",
"Mn",
"C"
],
"chemical_system": "C-Mn-Th",
"density": 8.85236329009542,
"density_atomic": 0.0787256589558825,
"volume": 266.74911685106764,
"volume_molar": 7.64952728229913,
"formula_full": "Th2 Mn17 C2",
"formula_reduced": "Th2Mn17C2",
"formula_anonymous": "A2B2C17",
"energy": -190.37157203,
"energy_per_atom": -9.065312953809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.37157203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0284429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.719000Z",
"spacegroup": 12
},
{
"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 2.1786972423754616,
"density_atomic": 0.10302694701752069,
"volume": 1514.166968118261,
"volume_molar": 5.845209369327307,
"formula_full": "Mg8 H72 Se8 O68",
"formula_reduced": "Mg2H18Se2O17",
"formula_anonymous": "A2B2C17D18",
"energy": -849.24734975,
"energy_per_atom": -5.443893267628205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -802.53134975,
"band_gap": 3.9035,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.272000Z",
"spacegroup": 14
}
]
}