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{
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{
"id": "mp-1193786",
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{
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"structure_string": "Fe16 H16 O32\n1.0\n11.216604 0.087750 -0.799436\n0.047689 5.738086 -0.004559\n-0.110764 -0.004611 11.816293\nFe H O\n16 16 32\ndirect\n0.341733 0.023898 0.093444 Fe\n0.150717 0.997683 0.650168 Fe\n0.849795 0.200165 0.569113 Fe\n0.674603 0.255313 0.127493 Fe\n0.667431 0.036742 0.859359 Fe\n0.867909 0.979608 0.303940 Fe\n0.172027 0.213211 0.388221 Fe\n0.375818 0.224387 0.813192 Fe\n0.346249 0.517686 0.103277 Fe\n0.153890 0.471561 0.654023 Fe\n0.857526 0.740031 0.575581 Fe\n0.721166 0.762892 0.122251 Fe\n0.663310 0.513880 0.860063 Fe\n0.889345 0.501351 0.309664 Fe\n0.174268 0.706544 0.391531 Fe\n0.345680 0.764612 0.813642 Fe\n0.020694 0.971240 0.459332 H\n0.371150 0.962260 0.607312 H\n0.754557 0.438938 0.693956 H\n0.929257 0.220410 0.128057 H\n0.714592 0.895509 0.685978 H\n0.624871 0.989434 0.303288 H\n0.488893 0.280109 0.017033 H\n0.232425 0.329077 0.221441 H\n0.368763 0.473427 0.622443 H\n0.229007 0.468369 0.916340 H\n0.522219 0.792894 0.939109 H\n0.005764 0.471633 0.510135 H\n0.653371 0.454692 0.319597 H\n0.197742 0.771538 0.188800 H\n0.518947 0.702772 0.202736 H\n0.116069 0.838259 0.840163 H\n0.265068 0.956874 0.359692 O\n0.048476 0.969385 0.380219 O\n0.339799 0.991587 0.680773 O\n0.345378 0.002055 0.933056 O\n0.763313 0.272607 0.829172 O\n0.545661 0.269744 0.841043 O\n0.875661 0.232958 0.189721 O\n0.839674 0.225340 0.404899 O\n0.732533 0.959422 0.611294 O\n0.980499 0.976465 0.601982 O\n0.674066 0.001642 0.239090 O\n0.682270 0.022389 0.016452 O\n0.236379 0.283730 0.140237 O\n0.474082 0.281611 0.098549 O\n0.146507 0.239621 0.756986 O\n0.173142 0.227953 0.542470 O\n0.271274 0.456386 0.360577 O\n0.055360 0.471962 0.368537 O\n0.334803 0.484240 0.696113 O\n0.315581 0.491790 0.926290 O\n0.752720 0.768435 0.834152 O\n0.534965 0.765647 0.858431 O\n0.882141 0.750914 0.190636 O\n0.836832 0.753183 0.411074 O\n0.752163 0.473463 0.611489 O\n0.981959 0.476255 0.590327 O\n0.669325 0.497991 0.242475 O\n0.682311 0.497934 0.026448 O\n0.228937 0.758398 0.113217 O\n0.456401 0.755349 0.144677 O\n0.157780 0.772053 0.777511 O\n0.176772 0.729165 0.558560 O\n",
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"formula_full": "Fe16 H16 O32",
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{
"id": "mp-698682",
"created_at": "2022-09-04T14:41:57.307025Z",
"structure_string": "Sr16 Fe16 O41\n1.0\n5.619937 0.000000 0.000000\n2.792540 4.877250 0.000000\n2.537158 1.458950 36.658142\nSr Fe O\n16 16 41\ndirect\n0.375880 0.375149 0.871595 Sr\n0.000000 0.000000 0.000000 Sr\n0.686649 0.689966 0.936816 Sr\n0.624120 0.624851 0.128405 Sr\n0.313351 0.310034 0.063184 Sr\n0.244721 0.256086 0.246928 Sr\n0.931429 0.942861 0.190575 Sr\n0.877894 0.873946 0.374174 Sr\n0.562377 0.563493 0.309047 Sr\n0.500000 0.500000 0.500000 Sr\n0.122106 0.126054 0.625826 Sr\n0.187693 0.187840 0.436861 Sr\n0.812307 0.812160 0.563139 Sr\n0.755279 0.743914 0.753072 Sr\n0.437623 0.436507 0.690953 Sr\n0.068571 0.057139 0.809425 Sr\n0.700163 0.753752 0.840820 Fe\n0.330866 0.371936 0.965844 Fe\n0.043400 0.005293 0.908239 Fe\n0.669134 0.628064 0.034156 Fe\n0.956600 0.994707 0.091761 Fe\n0.299837 0.246248 0.159180 Fe\n0.599053 0.588412 0.218764 Fe\n0.941055 0.887755 0.278359 Fe\n0.192000 0.231213 0.345695 Fe\n0.557681 0.519402 0.403242 Fe\n0.816342 0.856374 0.471089 Fe\n0.183658 0.143626 0.528911 Fe\n0.442319 0.480598 0.596758 Fe\n0.058945 0.112245 0.721641 Fe\n0.808000 0.768787 0.654305 Fe\n0.400947 0.411588 0.781236 Fe\n0.688081 0.185205 0.937758 O\n0.874056 0.878053 0.874565 O\n0.185595 0.185788 0.938522 O\n0.185467 0.690092 0.937625 O\n0.311919 0.814795 0.062242 O\n0.371309 0.888642 0.875762 O\n0.500000 0.500000 0.000000 O\n0.814405 0.814212 0.061478 O\n0.814533 0.309908 0.062375 O\n0.000000 0.500000 0.000000 O\n0.940371 0.455199 0.186128 O\n0.125944 0.121947 0.125435 O\n0.422634 0.467682 0.181187 O\n0.450747 0.938523 0.190277 O\n0.628691 0.111358 0.124238 O\n0.732173 0.247327 0.251562 O\n0.719345 0.765240 0.256492 O\n0.065352 0.061290 0.312198 O\n0.076242 0.558907 0.313378 O\n0.248500 0.736911 0.247391 O\n0.372743 0.876171 0.375261 O\n0.373224 0.372427 0.376094 O\n0.686299 0.687672 0.437483 O\n0.687494 0.188206 0.437666 O\n0.877923 0.372628 0.375276 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.313701 0.312328 0.562517 O\n0.627257 0.123829 0.624739 O\n0.500000 0.000000 0.500000 O\n0.312506 0.811794 0.562334 O\n0.626776 0.627573 0.623906 O\n0.934648 0.938710 0.687802 O\n0.122077 0.627372 0.624724 O\n0.267827 0.752673 0.748438 O\n0.059629 0.544801 0.813872 O\n0.923758 0.441093 0.686622 O\n0.280655 0.234760 0.743508 O\n0.577366 0.532318 0.818813 O\n0.751500 0.263089 0.752609 O\n0.549253 0.061477 0.809723 O\n",
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"formula_full": "Sr16 Fe16 O41",
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"spacegroup": 2
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{
"id": "mp-1216207",
"created_at": "2022-09-04T14:46:35.085950Z",
"structure_string": "Y1 Er3 Fe34\n1.0\n4.232298 -7.330555 0.000000\n4.232298 7.330555 0.000000\n0.000000 0.000000 8.246049\nY Er Fe\n1 3 34\ndirect\n0.333333 0.666667 0.500000 Y\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.143131 Fe\n0.000000 0.000000 0.356185 Fe\n0.000000 0.000000 0.643815 Fe\n0.333333 0.666667 0.856869 Fe\n0.997838 0.498919 0.264566 Fe\n0.501081 0.498919 0.264566 Fe\n0.501081 0.002162 0.264566 Fe\n0.334824 0.167412 0.234956 Fe\n0.832588 0.167412 0.234956 Fe\n0.832588 0.665176 0.234956 Fe\n0.334824 0.167412 0.765044 Fe\n0.832588 0.167412 0.765044 Fe\n0.832588 0.665176 0.765044 Fe\n0.997838 0.498919 0.735434 Fe\n0.501081 0.498919 0.735434 Fe\n0.501081 0.002162 0.735434 Fe\n0.667278 0.833639 0.249579 Fe\n0.166361 0.833639 0.249579 Fe\n0.166361 0.332722 0.249579 Fe\n0.667278 0.833639 0.750421 Fe\n0.166361 0.833639 0.750421 Fe\n0.166361 0.332722 0.750421 Fe\n0.629248 0.662525 0.000000 Fe\n0.337475 0.966723 0.000000 Fe\n0.033277 0.370752 0.000000 Fe\n0.629248 0.966723 0.000000 Fe\n0.337475 0.370752 0.000000 Fe\n0.033277 0.662525 0.000000 Fe\n0.705491 0.004414 0.500000 Fe\n0.995586 0.701078 0.500000 Fe\n0.298922 0.294509 0.500000 Fe\n0.705491 0.701078 0.500000 Fe\n0.995586 0.294509 0.500000 Fe\n0.298922 0.004414 0.500000 Fe\n",
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},
{
"id": "mp-1194635",
"created_at": "2022-09-04T14:39:13.927476Z",
"structure_string": "Tb4 Fe34\n1.0\n0.000000 0.000000 -8.249664\n-4.241457 -7.342113 0.000000\n-4.241457 7.342113 0.000000\nTb Fe\n4 34\ndirect\n0.750000 0.000023 0.999977 Tb\n0.250000 0.999977 0.000023 Tb\n0.250000 0.666597 0.333403 Tb\n0.750000 0.333403 0.666597 Tb\n0.606768 0.666662 0.333338 Fe\n0.393232 0.333338 0.666662 Fe\n0.106768 0.333338 0.666662 Fe\n0.893232 0.666662 0.333338 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670112 0.038577 Fe\n0.750000 0.368502 0.329993 Fe\n0.750000 0.961420 0.631514 Fe\n0.750000 0.368486 0.038580 Fe\n0.750000 0.961423 0.329888 Fe\n0.750000 0.670006 0.631498 Fe\n0.250000 0.329888 0.961423 Fe\n0.250000 0.631498 0.670006 Fe\n0.250000 0.038580 0.368486 Fe\n0.250000 0.631514 0.961420 Fe\n0.250000 0.038577 0.670112 Fe\n0.250000 0.329993 0.368502 Fe\n0.485444 0.833789 0.667761 Fe\n0.485391 0.833880 0.166120 Fe\n0.485444 0.332239 0.166211 Fe\n0.514556 0.166211 0.332239 Fe\n0.514609 0.166120 0.833880 Fe\n0.514556 0.667761 0.833789 Fe\n0.985444 0.166211 0.332239 Fe\n0.985391 0.166120 0.833880 Fe\n0.985444 0.667761 0.833789 Fe\n0.014556 0.833789 0.667761 Fe\n0.014609 0.833880 0.166120 Fe\n0.014556 0.332239 0.166211 Fe\n",
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},
{
"id": "mp-775491",
"created_at": "2022-09-04T14:48:14.817487Z",
"structure_string": "Li9 Mn15 Co6 O36\n1.0\n4.470268 2.607909 0.000000\n-4.470268 2.607909 0.000000\n0.000000 0.335742 29.149393\nLi Mn Co O\n9 15 6 36\ndirect\n0.842246 0.159206 0.751303 Li\n0.840794 0.157754 0.248697 Li\n0.510692 0.828923 0.417581 Li\n0.831184 0.503557 0.914398 Li\n0.171077 0.489308 0.582419 Li\n0.496443 0.168816 0.085602 Li\n0.486023 0.835382 0.166621 Li\n0.164618 0.513977 0.833379 Li\n0.819917 0.180083 0.500000 Li\n0.174750 0.825250 0.000000 Mn\n0.844456 0.486756 0.666709 Mn\n0.513244 0.155544 0.333291 Mn\n0.835645 0.164355 0.000000 Mn\n0.499944 0.831164 0.666750 Mn\n0.835188 0.508605 0.166449 Mn\n0.168836 0.500056 0.333250 Mn\n0.491395 0.164812 0.833551 Mn\n0.837325 0.842032 0.084924 Mn\n0.160973 0.839027 0.500000 Mn\n0.503310 0.517520 0.247984 Mn\n0.482480 0.496690 0.752016 Mn\n0.157968 0.162675 0.915076 Mn\n0.153781 0.168182 0.418556 Mn\n0.831818 0.846219 0.581444 Mn\n0.155943 0.178852 0.166413 Co\n0.821148 0.844057 0.833587 Co\n0.492513 0.507487 0.500000 Co\n0.501553 0.498447 0.000000 Co\n0.174494 0.155996 0.666668 Co\n0.844004 0.825506 0.333332 Co\n0.150924 0.129275 0.042293 O\n0.142330 0.459595 0.960430 O\n0.870725 0.849076 0.957707 O\n0.140515 0.472273 0.201996 O\n0.783164 0.796209 0.707452 O\n0.868552 0.163690 0.624525 O\n0.535437 0.547327 0.626038 O\n0.818141 0.156720 0.868045 O\n0.843280 0.181859 0.131955 O\n0.452673 0.464563 0.373962 O\n0.137865 0.859196 0.130239 O\n0.537965 0.833856 0.291302 O\n0.203791 0.216836 0.292548 O\n0.540405 0.857670 0.039570 O\n0.850401 0.518805 0.036023 O\n0.468312 0.798375 0.535828 O\n0.527727 0.859485 0.798004 O\n0.779427 0.500358 0.796556 O\n0.166144 0.462035 0.708698 O\n0.481195 0.149599 0.963977 O\n0.805902 0.801870 0.206580 O\n0.528940 0.173445 0.701770 O\n0.499642 0.220573 0.203444 O\n0.201625 0.531688 0.464172 O\n0.454467 0.170475 0.463269 O\n0.550523 0.518500 0.124908 O\n0.836310 0.131448 0.375475 O\n0.157249 0.801611 0.631509 O\n0.481500 0.449477 0.875092 O\n0.198389 0.842751 0.368491 O\n0.140804 0.862135 0.869761 O\n0.198130 0.194098 0.793420 O\n0.826555 0.471060 0.298230 O\n0.134666 0.130498 0.540208 O\n0.829525 0.545533 0.536731 O\n0.869502 0.865334 0.459792 O\n",
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],
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"formula_full": "Li9 Mn15 Co6 O36",
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},
{
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"id": "mp-705665",
"created_at": "2022-09-04T14:40:18.716176Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n11.736151 -0.315887 11.630526\n5.076892 8.052766 5.042917\n-0.817965 -0.145517 12.441995\nNd Mo O\n4 31 56\ndirect\n0.300895 0.980474 0.495029 Nd\n0.553775 0.473525 0.988923 Nd\n0.798761 0.980706 0.507748 Nd\n0.032918 0.443404 0.014454 Nd\n0.007200 0.010745 0.141162 Mo\n0.024788 0.117357 0.372431 Mo\n0.250682 0.246745 0.147555 Mo\n0.141318 0.621763 0.132206 Mo\n0.015207 0.229667 0.871428 Mo\n0.502353 0.008284 0.143779 Mo\n0.001980 0.599784 0.651783 Mo\n0.255661 0.373597 0.375272 Mo\n0.155499 0.739139 0.353767 Mo\n0.256074 0.333510 0.644800 Mo\n0.526469 0.119769 0.371246 Mo\n0.130220 0.735902 0.628075 Mo\n0.410100 0.505767 0.348769 Mo\n0.385993 0.865442 0.133611 Mo\n0.400503 0.099059 0.856626 Mo\n0.390453 0.459167 0.635569 Mo\n0.756251 0.258247 0.140372 Mo\n0.151552 0.834100 0.855578 Mo\n0.510462 0.238136 0.875189 Mo\n0.506360 0.599281 0.642144 Mo\n0.277896 0.958332 0.869353 Mo\n0.765367 0.368895 0.368925 Mo\n0.656928 0.742374 0.337189 Mo\n0.754731 0.333167 0.644689 Mo\n0.635115 0.740684 0.621478 Mo\n0.898406 0.510026 0.357741 Mo\n0.883323 0.874824 0.129994 Mo\n0.905348 0.094660 0.851822 Mo\n0.893641 0.457177 0.632339 Mo\n0.649723 0.817068 0.869576 Mo\n0.769797 0.963479 0.874468 Mo\n0.082344 0.166118 0.990991 O\n0.221444 0.276625 -0.000064 O\n0.207412 0.075556 0.242369 O\n0.079922 0.457962 0.248910 O\n0.316574 0.392904 0.034152 O\n0.075496 0.426103 0.532398 O\n0.303709 0.188842 0.289742 O\n0.188182 0.813069 0.000796 O\n0.201205 0.015549 0.747204 O\n0.208129 0.561689 0.255479 O\n0.059128 0.409626 0.786795 O\n0.072918 0.954558 0.260933 O\n0.328186 0.179927 0.494049 O\n0.578191 0.161685 0.001806 O\n0.435677 0.343289 0.267819 O\n0.098894 0.892990 0.482910 O\n0.336825 0.125215 0.747584 O\n0.353624 0.677386 0.206587 O\n0.194929 0.518778 0.748337 O\n0.733447 0.276763 0.991371 O\n0.438397 0.312835 0.498832 O\n0.091022 0.908817 0.718266 O\n0.067498 0.693905 0.006412 O\n0.711158 0.081129 0.242922 O\n0.320941 0.650258 0.502709 O\n0.576668 0.461359 0.218091 O\n0.453557 0.257273 0.754686 O\n0.416175 0.868306 0.262119 O\n0.333186 0.632271 0.745771 O\n0.844955 0.376276 0.021370 O\n0.571189 0.432617 0.532188 O\n0.808575 0.188716 0.282146 O\n0.476932 0.776449 0.496635 O\n0.680772 0.827061 0.992662 O\n0.697348 0.003671 0.755346 O\n0.744969 0.564028 0.232231 O\n0.556225 0.418799 0.787421 O\n0.572526 0.960412 0.257640 O\n0.827840 0.171833 0.502233 O\n0.466101 0.755781 0.745972 O\n0.955146 0.329990 0.249943 O\n0.609695 0.887377 0.469263 O\n0.345714 0.938573 0.979090 O\n0.826347 0.133341 0.758039 O\n0.851844 0.687228 0.207674 O\n0.698500 0.517756 0.746400 O\n0.935861 0.311292 0.501938 O\n0.591604 0.906297 0.728634 O\n0.562816 0.693864 0.986079 O\n0.820307 0.661282 0.510656 O\n0.964315 0.251544 0.750175 O\n0.945095 0.844118 0.248658 O\n0.831992 0.623171 0.754440 O\n0.972633 0.770548 0.509407 O\n0.959779 0.754509 0.754540 O\n0.848736 0.936954 0.977875 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 5.7974374990481286,
"density_atomic": 0.07144206100432725,
"volume": 1273.7594453565405,
"volume_molar": 8.429405136611665,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -802.1804370599999,
"energy_per_atom": -8.815169638021978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.44643706,
"band_gap": 1.003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.008000Z",
"spacegroup": 1
}
]
}