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{
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{
"id": "mp-774943",
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"structure_string": "Li8 Fe12 Ni4 O32\n1.0\n8.342008 0.000000 0.000000\n0.017636 8.403721 0.000000\n0.017601 0.026558 8.409926\nLi Fe Ni O\n8 12 4 32\ndirect\n0.875399 0.124622 0.621323 Li\n0.753599 0.256557 0.258988 Li\n0.252044 0.249017 0.752498 Li\n0.123891 0.376472 0.125070 Li\n0.623393 0.625382 0.376595 Li\n0.751195 0.751200 0.755611 Li\n0.253122 0.751373 0.256795 Li\n0.378379 0.874864 0.873534 Li\n0.620727 0.121451 0.873078 Fe\n0.379993 0.126187 0.121762 Fe\n0.124288 0.123109 0.378013 Fe\n0.876691 0.373642 0.874042 Fe\n0.623123 0.377490 0.617147 Fe\n0.372913 0.380119 0.370900 Fe\n0.876707 0.618737 0.125387 Fe\n0.125384 0.623354 0.879960 Fe\n0.377316 0.624008 0.623899 Fe\n0.621162 0.874743 0.125544 Fe\n0.873725 0.874837 0.377581 Fe\n0.122917 0.879030 0.627496 Fe\n0.498336 0.001110 0.503311 Ni\n0.502026 0.500927 0.999544 Ni\n0.996290 0.499048 0.494353 Ni\n0.998736 0.003122 0.996543 Ni\n0.127221 0.096529 0.620735 O\n0.903323 0.110496 0.367520 O\n0.606988 0.122279 0.118490 O\n0.399882 0.123344 0.888549 O\n0.156804 0.112485 0.127908 O\n0.359263 0.134277 0.365830 O\n0.623589 0.147607 0.632352 O\n0.849915 0.138181 0.877119 O\n0.131051 0.349953 0.378019 O\n0.374296 0.365252 0.137909 O\n0.632613 0.361424 0.857196 O\n0.849007 0.379081 0.631087 O\n0.613509 0.375639 0.400614 O\n0.392926 0.384267 0.617011 O\n0.103183 0.389437 0.868251 O\n0.873368 0.401105 0.113523 O\n0.372522 0.610612 0.402351 O\n0.610474 0.603579 0.626838 O\n0.879461 0.615613 0.897189 O\n0.101458 0.629631 0.113094 O\n0.361664 0.620599 0.853563 O\n0.133055 0.644470 0.635425 O\n0.875236 0.633861 0.347488 O\n0.646886 0.635571 0.124202 O\n0.355068 0.857065 0.623986 O\n0.123110 0.863775 0.854681 O\n0.859077 0.859625 0.128515 O\n0.638061 0.879115 0.359420 O\n0.898754 0.871080 0.611724 O\n0.119228 0.890077 0.393781 O\n0.402215 0.885334 0.124419 O\n0.625517 0.898238 0.892160 O\n",
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},
{
"id": "mp-579125",
"created_at": "2022-09-04T14:43:34.689684Z",
"structure_string": "Gd8 P24 O72\n1.0\n6.854673 11.597231 0.000000\n-6.854673 11.597231 0.000000\n0.000000 1.205542 10.172963\nGd P O\n8 24 72\ndirect\n0.018907 0.748090 0.769276 Gd\n0.512521 0.754636 0.265820 Gd\n0.754636 0.512521 0.765820 Gd\n0.245364 0.487479 0.234180 Gd\n0.981093 0.251910 0.230724 Gd\n0.487479 0.245364 0.734180 Gd\n0.748090 0.018907 0.269276 Gd\n0.251910 0.981093 0.730724 Gd\n0.843731 0.770569 0.064005 P\n0.158766 0.738222 0.426636 P\n0.357674 0.721393 0.551785 P\n0.738222 0.158766 0.926636 P\n0.645855 0.783781 0.933412 P\n0.469464 0.530536 0.750000 P\n0.460279 0.049723 0.289847 P\n0.951373 0.048627 0.750000 P\n0.156269 0.229431 0.935995 P\n0.783781 0.645855 0.433412 P\n0.261778 0.841234 0.073364 P\n0.642326 0.278607 0.448215 P\n0.770569 0.843731 0.564005 P\n0.049723 0.460279 0.789847 P\n0.048627 0.951373 0.250000 P\n0.721393 0.357674 0.051785 P\n0.229431 0.156269 0.435995 P\n0.539721 0.950277 0.710153 P\n0.278607 0.642326 0.948215 P\n0.530536 0.469464 0.250000 P\n0.216219 0.354145 0.566588 P\n0.841234 0.261778 0.573364 P\n0.354145 0.216219 0.066588 P\n0.950277 0.539721 0.210153 P\n0.575246 0.905975 0.858735 O\n0.289849 0.712553 0.058133 O\n0.147873 0.211731 0.328968 O\n0.205342 0.243851 0.544707 O\n0.953427 0.938067 0.735610 O\n0.794658 0.756149 0.455293 O\n0.865488 0.645092 0.119234 O\n0.129878 0.893235 0.123831 O\n0.540769 0.276770 0.520664 O\n0.781586 0.583444 0.562208 O\n0.102945 0.730356 0.558764 O\n0.332554 0.837695 0.179458 O\n0.599408 0.392848 0.128453 O\n0.211731 0.147873 0.828968 O\n0.468297 0.419451 0.768505 O\n0.893235 0.129878 0.623831 O\n0.309073 0.322630 0.656963 O\n0.932549 0.473286 0.810152 O\n0.287447 0.710151 0.441867 O\n0.938067 0.953427 0.235610 O\n0.233770 0.053500 0.513123 O\n0.870122 0.106765 0.876169 O\n0.459231 0.723230 0.479336 O\n0.607152 0.400592 0.371547 O\n0.473286 0.932549 0.310152 O\n0.788269 0.852127 0.171032 O\n0.276770 0.540769 0.020664 O\n0.852127 0.788269 0.671032 O\n0.439880 0.934268 0.688940 O\n0.690927 0.677370 0.343037 O\n0.756149 0.794658 0.955293 O\n0.065732 0.560120 0.811060 O\n0.712553 0.289849 0.558133 O\n0.184584 0.714805 0.858908 O\n0.046573 0.061933 0.264390 O\n0.134512 0.354908 0.880766 O\n0.583444 0.781586 0.062208 O\n0.667446 0.162305 0.820542 O\n0.815416 0.285195 0.141092 O\n0.946500 0.766230 0.986877 O\n0.897055 0.269644 0.441236 O\n0.094025 0.424754 0.641265 O\n0.162305 0.667446 0.320542 O\n0.285195 0.815416 0.641092 O\n0.269644 0.897055 0.941236 O\n0.419451 0.468297 0.268505 O\n0.580549 0.531703 0.731495 O\n0.730356 0.102945 0.058764 O\n0.218414 0.416556 0.437792 O\n0.560120 0.065732 0.311060 O\n0.710151 0.287447 0.941867 O\n0.531703 0.580549 0.231495 O\n0.837695 0.332554 0.679458 O\n0.106765 0.870122 0.376169 O\n0.934268 0.439880 0.188940 O\n0.061933 0.046573 0.764390 O\n0.322630 0.309073 0.156963 O\n0.243851 0.205342 0.044707 O\n0.677370 0.690927 0.843037 O\n0.392848 0.599408 0.628453 O\n0.354908 0.134512 0.380766 O\n0.905975 0.575246 0.358735 O\n0.416556 0.218414 0.937792 O\n0.424754 0.094025 0.141265 O\n0.645092 0.865488 0.619234 O\n0.766230 0.946500 0.486877 O\n0.400592 0.607152 0.871547 O\n0.526714 0.067451 0.689848 O\n0.714805 0.184584 0.358908 O\n0.067451 0.526714 0.189848 O\n0.723230 0.459231 0.979336 O\n0.053500 0.233770 0.013123 O\n",
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"elements": [
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"formula_full": "Gd8 P24 O72",
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{
"id": "mp-775316",
"created_at": "2022-09-04T14:43:14.568961Z",
"structure_string": "Li8 Ti4 Fe12 O32\n1.0\n8.397925 0.000000 0.000000\n-0.021878 8.407316 0.000000\n-0.001843 -0.009397 8.612375\nLi Ti Fe O\n8 4 12 32\ndirect\n0.999349 0.002154 0.999407 Li\n0.747858 0.747265 0.251147 Li\n0.250145 0.750396 0.750592 Li\n0.501887 0.501007 0.999241 Li\n0.996188 0.501200 0.500029 Li\n0.251359 0.247072 0.249743 Li\n0.752509 0.249228 0.750487 Li\n0.497647 0.999406 0.498312 Li\n0.624567 0.875935 0.873416 Ti\n0.127568 0.627731 0.133188 Ti\n0.374143 0.381115 0.618648 Ti\n0.877503 0.121057 0.370655 Ti\n0.376695 0.874740 0.123406 Fe\n0.127934 0.876827 0.376499 Fe\n0.874247 0.874146 0.626445 Fe\n0.378273 0.626128 0.373520 Fe\n0.626306 0.625255 0.626010 Fe\n0.874667 0.625700 0.873340 Fe\n0.628567 0.373090 0.377606 Fe\n0.877437 0.376154 0.128183 Fe\n0.123398 0.375445 0.876062 Fe\n0.623929 0.123333 0.122898 Fe\n0.373132 0.125926 0.877805 Fe\n0.124424 0.128739 0.622673 Fe\n0.618015 0.883809 0.106411 O\n0.388785 0.884986 0.885162 O\n0.115180 0.896376 0.615201 O\n0.131892 0.856024 0.131394 O\n0.884935 0.890750 0.384551 O\n0.364992 0.862047 0.360365 O\n0.634342 0.867331 0.641470 O\n0.860847 0.867152 0.864966 O\n0.358055 0.629183 0.135107 O\n0.133438 0.634426 0.358705 O\n0.866117 0.637106 0.638368 O\n0.380386 0.608999 0.614202 O\n0.633486 0.640305 0.864162 O\n0.614833 0.609261 0.388766 O\n0.887936 0.608765 0.114241 O\n0.117722 0.603249 0.890761 O\n0.385840 0.382459 0.392061 O\n0.605569 0.381409 0.620167 O\n0.897303 0.383696 0.885731 O\n0.865186 0.359106 0.368159 O\n0.106736 0.387653 0.120573 O\n0.647429 0.364378 0.134467 O\n0.351812 0.368478 0.861047 O\n0.137079 0.360124 0.630741 O\n0.640877 0.135261 0.364310 O\n0.869321 0.139821 0.141330 O\n0.131031 0.149596 0.865230 O\n0.615708 0.111572 0.884626 O\n0.355681 0.138801 0.636749 O\n0.386598 0.115132 0.112375 O\n0.110880 0.115437 0.381799 O\n0.892114 0.118256 0.607628 O\n",
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{
"id": "mp-561849",
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"structure_string": "Gd8 S8 O4\n1.0\n6.852904 0.000000 -1.119137\n0.000000 7.018503 0.000000\n0.029474 0.000000 8.373709\nGd S O\n8 8 4\ndirect\n0.249663 0.445244 0.862501 Gd\n0.750337 0.554756 0.137499 Gd\n0.182787 0.359666 0.422262 Gd\n0.682787 0.140334 0.422262 Gd\n0.749663 0.054756 0.862501 Gd\n0.250337 0.945244 0.137499 Gd\n0.817213 0.640334 0.577738 Gd\n0.317213 0.859666 0.577738 Gd\n0.571113 0.361455 0.678470 S\n0.928887 0.861455 0.321530 S\n0.529649 0.224075 0.076638 S\n0.470351 0.775925 0.923362 S\n0.071113 0.138545 0.678470 S\n0.029649 0.275925 0.076638 S\n0.970351 0.724075 0.923362 S\n0.428887 0.638545 0.321530 S\n0.649121 0.912821 0.617405 O\n0.850879 0.412821 0.382595 O\n0.149121 0.587179 0.617405 O\n0.350879 0.087179 0.382595 O\n",
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{
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"structure_string": "Gd8 N4 Cl12\n1.0\n6.172033 0.000000 0.000000\n0.000000 6.775078 0.000000\n0.000000 0.000000 13.152266\nGd N Cl\n8 4 12\ndirect\n0.992407 0.327636 0.408174 Gd\n0.492407 0.172364 0.091826 Gd\n0.507593 0.327636 0.591826 Gd\n0.007593 0.172364 0.908174 Gd\n0.007593 0.672364 0.591826 Gd\n0.507593 0.827636 0.908174 Gd\n0.492407 0.672364 0.408174 Gd\n0.992407 0.827636 0.091826 Gd\n0.750000 0.509991 0.500000 N\n0.250000 0.990009 0.000000 N\n0.250000 0.490009 0.500000 N\n0.750000 0.009991 0.000000 N\n0.110768 0.134794 0.220571 Cl\n0.610768 0.365206 0.279429 Cl\n0.389232 0.134794 0.779429 Cl\n0.889232 0.365206 0.720571 Cl\n0.750000 0.502617 0.000000 Cl\n0.250000 0.997383 0.500000 Cl\n0.250000 0.497383 0.000000 Cl\n0.750000 0.002617 0.500000 Cl\n0.110768 0.634794 0.279429 Cl\n0.610768 0.865206 0.220571 Cl\n0.389232 0.634794 0.720571 Cl\n0.889232 0.865206 0.779429 Cl\n",
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"formula_full": "Gd8 N4 Cl12",
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},
{
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"created_at": "2022-09-04T14:41:51.494897Z",
"structure_string": "Mn8 Se12 N8 O48\n1.0\n10.384443 0.000000 0.000000\n0.000000 10.384443 0.000000\n0.000000 0.000000 10.384443\nMn Se N O\n8 12 8 48\ndirect\n0.338241 0.338241 0.338241 Mn\n0.161759 0.661759 0.838241 Mn\n0.661759 0.838241 0.161759 Mn\n0.838241 0.161759 0.661759 Mn\n0.602208 0.602208 0.602208 Mn\n0.897792 0.397792 0.102208 Mn\n0.397792 0.102208 0.897792 Mn\n0.102208 0.897792 0.397792 Mn\n0.020579 0.212830 0.375817 Se\n0.479421 0.787170 0.875817 Se\n0.979421 0.712830 0.124183 Se\n0.375817 0.020579 0.212830 Se\n0.520579 0.287170 0.624183 Se\n0.875817 0.479421 0.787170 Se\n0.124183 0.979421 0.712830 Se\n0.624183 0.520579 0.287170 Se\n0.212830 0.375817 0.020579 Se\n0.712830 0.124183 0.979421 Se\n0.287170 0.624183 0.520579 Se\n0.787170 0.875817 0.479421 Se\n0.046559 0.046559 0.046559 N\n0.453441 0.953441 0.546559 N\n0.953441 0.546559 0.453441 N\n0.546559 0.453441 0.953441 N\n0.816882 0.816882 0.816882 N\n0.683118 0.183118 0.316882 N\n0.183118 0.316882 0.683118 N\n0.316882 0.683118 0.183118 N\n0.008026 0.057453 0.327702 O\n0.491974 0.942546 0.827702 O\n0.991974 0.557454 0.172298 O\n0.327702 0.008026 0.057453 O\n0.508026 0.442547 0.672298 O\n0.827702 0.491974 0.942546 O\n0.172298 0.991974 0.557454 O\n0.672298 0.508026 0.442547 O\n0.057453 0.327702 0.008026 O\n0.557454 0.172298 0.991974 O\n0.442547 0.672298 0.508026 O\n0.942546 0.827702 0.491974 O\n0.262737 0.489765 0.435799 O\n0.237263 0.510235 0.935799 O\n0.737263 0.989765 0.064201 O\n0.435799 0.262737 0.489765 O\n0.762737 0.010235 0.564201 O\n0.935799 0.237263 0.510235 O\n0.064201 0.737263 0.989765 O\n0.564201 0.762737 0.010235 O\n0.489765 0.435799 0.262737 O\n0.989765 0.064201 0.737263 O\n0.010235 0.564201 0.762737 O\n0.510235 0.935799 0.237263 O\n0.049763 0.808536 0.231357 O\n0.450237 0.191464 0.731357 O\n0.950237 0.308536 0.268643 O\n0.231357 0.049763 0.808536 O\n0.549763 0.691464 0.768643 O\n0.731357 0.450237 0.191464 O\n0.268643 0.950237 0.308536 O\n0.768643 0.549763 0.691464 O\n0.808536 0.231357 0.049763 O\n0.308536 0.268643 0.950237 O\n0.691464 0.768643 0.549763 O\n0.191464 0.731357 0.450237 O\n0.173883 0.249437 0.405925 O\n0.326117 0.750563 0.905925 O\n0.826117 0.749437 0.094075 O\n0.405925 0.173883 0.249437 O\n0.673883 0.250563 0.594075 O\n0.905925 0.326117 0.750563 O\n0.094075 0.826117 0.749437 O\n0.594075 0.673883 0.250563 O\n0.249437 0.405925 0.173883 O\n0.749437 0.094075 0.826117 O\n0.250563 0.594075 0.673883 O\n0.750563 0.905925 0.326117 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Mn",
"Se",
"N",
"O"
],
"chemical_system": "Mn-N-O-Se",
"density": 3.361711305294835,
"density_atomic": 0.06786783131907635,
"volume": 1119.8236119066596,
"volume_molar": 8.873336075359889,
"formula_full": "Mn8 Se12 N8 O48",
"formula_reduced": "Mn2Se3(NO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -464.44591886,
"energy_per_atom": -6.11113051131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.12591886,
"band_gap": 0.0495,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.986000Z",
"spacegroup": 198
},
{
"id": "mp-1212363",
"created_at": "2022-09-04T14:43:13.136583Z",
"structure_string": "Sm4 W16 S8 N4 O32\n1.0\n20.535415 0.000000 0.000000\n0.000000 6.390540 0.000000\n0.000000 0.180760 9.006135\nSm W S N O\n4 16 8 4 32\ndirect\n0.137662 0.618644 0.296080 Sm\n0.862338 0.381356 0.703920 Sm\n0.637662 0.381356 0.203920 Sm\n0.362338 0.618644 0.796080 Sm\n0.416785 0.733198 0.152978 W\n0.583215 0.266802 0.847022 W\n0.916785 0.266802 0.347022 W\n0.083215 0.733198 0.652978 W\n0.997583 0.708219 0.087643 W\n0.002417 0.291781 0.912357 W\n0.497583 0.291781 0.412357 W\n0.502417 0.708219 0.587643 W\n0.347756 0.272437 0.258072 W\n0.652244 0.727563 0.741928 W\n0.847756 0.727563 0.241928 W\n0.152244 0.272437 0.758072 W\n0.470332 0.279926 0.075900 W\n0.529668 0.720074 0.924100 W\n0.970332 0.720074 0.424100 W\n0.029668 0.279926 0.575900 W\n0.277853 0.646034 0.422989 S\n0.722147 0.353966 0.577011 S\n0.777853 0.353966 0.077011 S\n0.222147 0.646034 0.922989 S\n0.094463 0.171834 0.217443 S\n0.905537 0.828166 0.782557 S\n0.594463 0.828166 0.282557 S\n0.405537 0.171834 0.717443 S\n0.396752 0.052583 0.185656 N\n0.603248 0.947417 0.814344 N\n0.896752 0.947417 0.314344 N\n0.103248 0.052583 0.685656 N\n0.085941 0.284437 0.362901 O\n0.914059 0.715563 0.637099 O\n0.585941 0.715563 0.137099 O\n0.414059 0.284437 0.862901 O\n0.735843 0.182684 0.131739 O\n0.264157 0.817316 0.868261 O\n0.235843 0.817316 0.368261 O\n0.764157 0.182684 0.631739 O\n0.335115 0.609233 0.316168 O\n0.664885 0.390767 0.683832 O\n0.835115 0.390767 0.183832 O\n0.164885 0.609233 0.816168 O\n0.136739 0.315681 0.129676 O\n0.863261 0.684319 0.870324 O\n0.636739 0.684319 0.370324 O\n0.363261 0.315681 0.629676 O\n0.196310 0.688244 0.070298 O\n0.803690 0.311756 0.929702 O\n0.696310 0.311756 0.429702 O\n0.303690 0.688244 0.570298 O\n0.239744 0.444334 0.414259 O\n0.760256 0.555666 0.585741 O\n0.739744 0.555666 0.085741 O\n0.260256 0.444334 0.914259 O\n0.030077 0.139972 0.142189 O\n0.969923 0.860028 0.857811 O\n0.530077 0.860028 0.357811 O\n0.469923 0.139972 0.642189 O\n0.124919 0.969782 0.247288 O\n0.875081 0.030218 0.752712 O\n0.624919 0.030218 0.252712 O\n0.375081 0.969782 0.747288 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
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"S",
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],
"chemical_system": "N-O-S-Sm-W",
"density": 6.136112718015463,
"density_atomic": 0.05415025172536357,
"volume": 1181.896629485526,
"volume_molar": 11.12116854145532,
"formula_full": "Sm4 W16 S8 N4 O32",
"formula_reduced": "SmW4S2NO8",
"formula_anonymous": "ABC2D4E8",
"energy": -488.58757336,
"energy_per_atom": -7.63418083375,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -394.15157336,
"band_gap": 0.3410000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.509000Z",
"spacegroup": 14
}
]
}