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{
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"results": [
{
"id": "mp-734428",
"created_at": "2022-09-04T14:40:18.481133Z",
"structure_string": "Rb4 Ta4 P14 O48\n1.0\n18.848537 0.000000 0.000000\n0.000000 5.262988 0.000000\n0.000000 1.029509 10.920405\nRb Ta P O\n4 4 14 48\ndirect\n0.250000 0.292893 0.727638 Rb\n0.750000 0.707107 0.272362 Rb\n0.250000 0.732444 0.990501 Rb\n0.750000 0.267556 0.009499 Rb\n0.475506 0.703869 0.195061 Ta\n0.975506 0.296131 0.804939 Ta\n0.524494 0.296131 0.804939 Ta\n0.024494 0.703869 0.195061 Ta\n0.596786 0.760471 0.957219 P\n0.096786 0.239529 0.042781 P\n0.403214 0.239529 0.042781 P\n0.903214 0.760471 0.957219 P\n0.583252 0.177857 0.295441 P\n0.083252 0.822143 0.704559 P\n0.416748 0.822143 0.704559 P\n0.916748 0.177857 0.295441 P\n0.374594 0.677582 0.466119 P\n0.874594 0.322418 0.533881 P\n0.625406 0.322418 0.533881 P\n0.125406 0.677582 0.466119 P\n0.250000 0.898367 0.336098 P\n0.750000 0.101633 0.663902 P\n0.529552 0.746257 0.042304 O\n0.029552 0.253743 0.957696 O\n0.470448 0.253743 0.957696 O\n0.970448 0.746257 0.042304 O\n0.408254 0.479464 0.116884 O\n0.908254 0.520536 0.883116 O\n0.591746 0.520536 0.883116 O\n0.091746 0.479464 0.116884 O\n0.416655 0.001332 0.137299 O\n0.916655 0.998668 0.862701 O\n0.583345 0.998668 0.862701 O\n0.083345 0.001332 0.137299 O\n0.664787 0.771777 0.026112 O\n0.164787 0.228223 0.973888 O\n0.335213 0.228223 0.973888 O\n0.835213 0.771777 0.026112 O\n0.533883 0.402430 0.247789 O\n0.033883 0.597570 0.752211 O\n0.466117 0.597570 0.752211 O\n0.966117 0.402430 0.247789 O\n0.544442 0.928283 0.271234 O\n0.044442 0.071717 0.728766 O\n0.455558 0.071717 0.728766 O\n0.955558 0.928283 0.271234 O\n0.657830 0.199001 0.251666 O\n0.157830 0.800999 0.748334 O\n0.342170 0.800999 0.748334 O\n0.842170 0.199001 0.251666 O\n0.423247 0.826013 0.556228 O\n0.923247 0.173987 0.443772 O\n0.576753 0.173987 0.443772 O\n0.076753 0.826013 0.556228 O\n0.422246 0.665468 0.352420 O\n0.922246 0.334532 0.647580 O\n0.577754 0.334532 0.647580 O\n0.077754 0.665468 0.352420 O\n0.342712 0.439693 0.521698 O\n0.842712 0.560307 0.478302 O\n0.657288 0.560307 0.478302 O\n0.157288 0.439693 0.521698 O\n0.316136 0.896346 0.427522 O\n0.816136 0.103654 0.572478 O\n0.683864 0.103654 0.572478 O\n0.183864 0.896346 0.427522 O\n0.250000 0.674468 0.259399 O\n0.750000 0.325532 0.740601 O\n0.250000 0.145585 0.253765 O\n0.750000 0.854415 0.746235 O\n",
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"elements": [
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],
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"density_atomic": 0.06461736863951933,
"volume": 1083.3000704579713,
"volume_molar": 9.319693585165458,
"formula_full": "Rb4 Ta4 P14 O48",
"formula_reduced": "Rb2Ta2P7O24",
"formula_anonymous": "A2B2C7D24",
"energy": -557.32637129,
"energy_per_atom": -7.961805304142857,
"energy_above_hull": null,
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"energy_uncorrected": -524.35037129,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.528000Z",
"spacegroup": 11
},
{
"id": "mp-1246537",
"created_at": "2022-09-04T14:42:20.533375Z",
"structure_string": "Fe2 Ni1 N2\n1.0\n3.112579 -0.060027 -0.795170\n-1.608274 2.785613 0.000000\n-1.625705 -0.938601 6.700788\nFe Ni N\n2 1 2\ndirect\n0.856817 0.428409 0.142330 Fe\n0.143183 0.571591 0.857670 Fe\n0.000000 0.000000 0.500000 Ni\n0.409426 0.204713 0.807715 N\n0.590574 0.795287 0.192285 N\n",
"nsites": 5,
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],
"chemical_system": "Fe-N-Ni",
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"density_atomic": 0.09496574306875882,
"volume": 52.650564702893014,
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"formula_full": "Fe2 Ni1 N2",
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"formula_anonymous": "AB2C2",
"energy": -39.80920343,
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"updated_at": "2021-11-28T01:35:43.855000Z",
"spacegroup": 166
},
{
"id": "mp-758915",
"created_at": "2022-09-04T14:47:00.772768Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.227694 0.000000 0.000000\n2.562546 4.580368 0.000000\n-0.089275 -0.224318 -20.228672\nLi Fe B O\n3 8 8 24\ndirect\n0.674599 0.651170 0.326456 Li\n0.648105 0.673832 0.583632 Li\n0.332848 0.343154 0.451364 Li\n0.000586 0.673501 0.188108 Fe\n0.012581 0.673538 0.691773 Fe\n0.327311 0.000231 0.064067 Fe\n0.316170 0.004199 0.566126 Fe\n0.678133 0.007076 0.439166 Fe\n0.674318 0.003318 0.939245 Fe\n0.009339 0.319378 0.309451 Fe\n0.999461 0.328058 0.816129 Fe\n0.001108 0.343332 0.062907 B\n0.995575 0.334078 0.565537 B\n0.663166 0.002901 0.186302 B\n0.666120 0.006328 0.690072 B\n0.344953 0.997975 0.312607 B\n0.339589 0.000276 0.814836 B\n0.004637 0.668890 0.438877 B\n0.002133 0.662797 0.938750 B\n0.887808 0.273204 0.206829 O\n0.883931 0.269036 0.717125 O\n0.732686 0.126366 0.036489 O\n0.010818 0.601655 0.085282 O\n0.743256 0.075706 0.549827 O\n0.972932 0.575933 0.589895 O\n0.400886 0.987053 0.163988 O\n0.735967 0.658940 0.432832 O\n0.401975 0.985354 0.670922 O\n0.769535 0.705213 0.935529 O\n0.692849 0.760356 0.188150 O\n0.713368 0.774544 0.680746 O\n0.351691 0.261367 0.317143 O\n0.301759 0.236027 0.815820 O\n0.233898 0.300193 0.065154 O\n0.589286 0.975184 0.330815 O\n0.269770 0.360179 0.557759 O\n0.596694 0.009537 0.837605 O\n0.023398 0.420335 0.422579 O\n0.989442 0.403578 0.915034 O\n0.252226 0.923666 0.460701 O\n0.269932 0.876538 0.964827 O\n0.087322 0.746469 0.290121 O\n0.117616 0.730563 0.790122 O\n",
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"elements": [
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"Fe",
"B",
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],
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"density": 3.2158829858453353,
"density_atomic": 0.08877497377568913,
"volume": 484.37074291511055,
"volume_molar": 6.783601846187369,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
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"energy": -342.36063772,
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"updated_at": "2021-11-28T01:37:48.376000Z",
"spacegroup": 1
},
{
"id": "mp-778828",
"created_at": "2022-09-04T14:48:23.155136Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.161833 3.259671 0.000000\n-3.161833 3.259671 0.000000\n0.000000 0.077285 9.003720\nMn O F\n6 10 2\ndirect\n0.993837 0.993837 0.840193 Mn\n0.006163 0.006163 0.159807 Mn\n0.000000 0.000000 0.500000 Mn\n0.523104 0.523104 0.667473 Mn\n0.500000 0.500000 0.000000 Mn\n0.476896 0.476896 0.332527 Mn\n0.806435 0.806435 0.001276 O\n0.811458 0.811458 0.670328 O\n0.698826 0.309149 0.833885 O\n0.690851 0.301174 0.166115 O\n0.692471 0.307529 0.500000 O\n0.309149 0.698826 0.833885 O\n0.301174 0.690851 0.166115 O\n0.307529 0.692471 0.500000 O\n0.193565 0.193565 0.998724 O\n0.188542 0.188542 0.329672 O\n0.789997 0.789997 0.322738 F\n0.210003 0.210003 0.677262 F\n",
"nsites": 18,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.720683824165942,
"density_atomic": 0.09698572844916961,
"volume": 185.59431668788085,
"volume_molar": 6.209306107502419,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
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"energy": -143.31394844,
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"updated_at": "2021-11-28T01:39:23.685000Z",
"spacegroup": 12
},
{
"id": "mp-1173246",
"created_at": "2022-09-04T14:40:56.041368Z",
"structure_string": "Sr4 Y8 Fe4 Cu4 O26\n1.0\n5.310730 -0.065688 -1.349714\n-1.209624 9.438745 -5.156281\n0.282745 0.341504 11.861995\nSr Y Fe Cu O\n4 8 4 4 26\ndirect\n0.200902 0.359459 0.990505 Sr\n0.298344 0.869637 0.008510 Sr\n0.701656 0.130363 0.991490 Sr\n0.799098 0.640541 0.009495 Sr\n0.022395 0.175435 0.633063 Y\n0.106202 0.678411 0.629280 Y\n0.393063 0.549030 0.370290 Y\n0.522021 0.958036 0.633105 Y\n0.477979 0.041964 0.366895 Y\n0.606937 0.450970 0.629710 Y\n0.893798 0.321589 0.370720 Y\n0.977605 0.824565 0.366937 Y\n0.189663 0.520070 0.809118 Fe\n0.311323 0.210829 0.191299 Fe\n0.688677 0.789171 0.808701 Fe\n0.810337 0.479930 0.190882 Fe\n0.113717 0.013727 0.795733 Cu\n0.385275 0.717980 0.203284 Cu\n0.614725 0.282020 0.796716 Cu\n0.886283 0.986273 0.204267 Cu\n0.063199 0.359157 0.220815 O\n0.103478 0.608591 0.213486 O\n0.154912 0.149844 0.294099 O\n0.147354 0.861445 0.209251 O\n0.249714 0.027441 0.499894 O\n0.249957 0.472269 0.500030 O\n0.250514 0.752141 0.500094 O\n0.352222 0.151399 0.790801 O\n0.346656 0.356519 0.707275 O\n0.199879 0.111146 0.009348 O\n0.393954 0.894842 0.787496 O\n0.436480 0.638224 0.778119 O\n0.300613 0.602650 0.991096 O\n0.563520 0.361776 0.221881 O\n0.606046 0.105158 0.212504 O\n0.653344 0.643481 0.292725 O\n0.647778 0.848601 0.209199 O\n0.749486 0.247859 0.499906 O\n0.750043 0.527731 0.499970 O\n0.750286 0.972559 0.500106 O\n0.852646 0.138555 0.790749 O\n0.845088 0.850156 0.705901 O\n0.699387 0.397350 0.008904 O\n0.896522 0.391409 0.786514 O\n0.936801 0.640843 0.779185 O\n0.800121 0.888854 0.990652 O\n",
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"elements": [
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"Y",
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"O"
],
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"density": 5.346601770112235,
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"volume": 607.2662590477486,
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"formula_full": "Sr4 Y8 Fe4 Cu4 O26",
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"energy": -366.24974873,
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"spacegroup": 15
},
{
"id": "mp-1245073",
"created_at": "2022-09-04T14:44:09.354484Z",
"structure_string": "Cr8 Fe24 O48\n1.0\n10.439917 0.023435 -0.215887\n0.018306 10.418416 -0.264714\n-0.260362 -0.256246 9.380071\nCr Fe O\n8 24 48\ndirect\n0.580898 0.340821 0.695802 Cr\n0.476414 0.493558 0.387723 Cr\n0.613638 0.730386 0.880662 Cr\n0.960534 0.698321 0.455498 Cr\n0.787745 0.442767 0.423629 Cr\n0.510750 0.379580 0.099797 Cr\n0.927903 0.025712 0.552325 Cr\n0.048639 0.542187 0.702673 Cr\n0.195944 0.894304 0.369874 Fe\n0.207153 0.348672 0.071291 Fe\n0.548130 0.046790 0.051203 Fe\n0.384110 0.158721 0.284151 Fe\n0.802330 0.991218 0.065065 Fe\n0.389713 0.073461 0.608557 Fe\n0.436223 0.812857 0.544387 Fe\n0.655499 0.012060 0.724067 Fe\n0.487385 0.794246 0.142389 Fe\n0.078978 0.764173 0.008361 Fe\n0.707491 0.614703 0.220019 Fe\n0.259724 0.308659 0.616438 Fe\n0.040890 0.172688 0.285613 Fe\n0.707307 0.678797 0.599487 Fe\n0.385420 0.538846 0.838092 Fe\n0.958487 0.254568 0.842662 Fe\n0.815327 0.278035 0.152064 Fe\n0.192808 0.061495 0.871298 Fe\n0.752635 0.484650 0.895797 Fe\n0.078641 0.446623 0.357657 Fe\n0.919012 0.831050 0.792403 Fe\n0.279284 0.632156 0.247185 Fe\n0.232171 0.759775 0.712489 Fe\n0.640273 0.954697 0.375526 Fe\n0.954169 0.406444 0.746831 O\n0.614787 0.877335 0.008194 O\n0.457879 0.199380 0.087871 O\n0.941384 0.853026 0.587597 O\n0.406225 0.962363 0.134518 O\n0.549881 0.172229 0.686969 O\n0.929273 0.314364 0.353786 O\n0.365131 0.785976 0.337017 O\n0.280568 0.167777 0.739523 O\n0.713147 0.081137 0.912945 O\n0.349971 0.418765 0.989326 O\n0.588710 0.393146 0.900209 O\n0.316935 0.538837 0.417067 O\n0.482405 0.039074 0.415978 O\n0.266518 0.904911 0.574506 O\n0.756344 0.036260 0.536366 O\n0.928921 0.124622 0.128811 O\n0.203952 0.219946 0.216348 O\n0.738727 0.822367 0.761927 O\n0.614815 0.816509 0.515407 O\n0.109683 0.672191 0.573181 O\n0.204725 0.584074 0.814337 O\n0.656620 0.789730 0.254427 O\n0.472204 0.571633 0.207841 O\n0.650308 0.575205 0.744315 O\n0.850411 0.347138 0.966619 O\n0.399555 0.688975 0.681953 O\n0.694091 0.349448 0.564504 O\n0.688778 0.055016 0.213149 O\n0.461955 0.339559 0.300413 O\n0.149062 0.499163 0.177692 O\n0.980314 0.667372 0.847260 O\n0.036249 0.021635 0.400017 O\n0.115565 0.234402 0.940279 O\n0.643819 0.567575 0.431718 O\n0.874592 0.583462 0.576400 O\n0.414950 0.411239 0.670486 O\n0.694246 0.414443 0.214240 O\n0.297256 0.186415 0.467746 O\n0.974016 0.092459 0.725182 O\n0.164936 0.868865 0.871143 O\n0.725368 0.632005 0.016980 O\n0.487828 0.941318 0.717776 O\n0.455107 0.679640 0.966371 O\n0.124531 0.416112 0.560547 O\n0.884158 0.584006 0.309586 O\n0.932345 0.877607 0.995499 O\n0.139271 0.767034 0.201354 O\n",
"nsites": 80,
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"volume": 1018.9507566477005,
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"formula_full": "Cr8 Fe24 O48",
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"energy": -636.95684406,
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"spacegroup": 1
},
{
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