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{
"id": "mp-1076675",
"created_at": "2022-09-04T14:48:29.338753Z",
"structure_string": "Sr8 Ca24 Co32 O80\n1.0\n0.087881 0.003046 10.686100\n11.146759 0.006797 0.090850\n-5.608222 15.354310 -5.384640\nSr Ca Co O\n8 24 32 80\ndirect\n0.309859 0.563805 0.611559 Sr\n0.806211 0.059210 0.611202 Sr\n0.197592 0.439824 0.890936 Sr\n0.057898 0.297395 0.610813 Sr\n0.058264 0.801110 0.611317 Sr\n0.556884 0.298509 0.611433 Sr\n0.446213 0.200707 0.888866 Sr\n0.943848 0.199827 0.383974 Sr\n0.305313 0.066662 0.110168 Ca\n0.308058 0.064580 0.605308 Ca\n0.304973 0.568083 0.112574 Ca\n0.802229 0.067326 0.108055 Ca\n0.806871 0.565018 0.110201 Ca\n0.805695 0.565385 0.608831 Ca\n0.195862 0.433715 0.388897 Ca\n0.198431 0.933989 0.389495 Ca\n0.197109 0.935666 0.893577 Ca\n0.694563 0.433372 0.389403 Ca\n0.700363 0.432464 0.892592 Ca\n0.692969 0.929745 0.389171 Ca\n0.693995 0.936280 0.890728 Ca\n0.055930 0.293706 0.110884 Ca\n0.056187 0.791581 0.110644 Ca\n0.555587 0.293766 0.111935 Ca\n0.554318 0.795326 0.111316 Ca\n0.558758 0.794511 0.608584 Ca\n0.444984 0.204617 0.388796 Ca\n0.448878 0.707950 0.390768 Ca\n0.445098 0.711573 0.892791 Ca\n0.947147 0.207015 0.892572 Ca\n0.945527 0.706315 0.388536 Ca\n0.947591 0.706051 0.892079 Ca\n0.005862 0.000936 0.001117 Co\n0.002177 0.997116 0.495004 Co\n0.006973 0.500281 0.003645 Co\n0.001600 0.499329 0.496160 Co\n0.506368 0.002226 0.004102 Co\n0.502745 0.997358 0.495967 Co\n0.506825 0.501911 0.003441 Co\n0.503075 0.497414 0.494236 Co\n0.255624 0.252076 0.003368 Co\n0.252208 0.247093 0.494049 Co\n0.256936 0.753123 0.004439 Co\n0.254942 0.749922 0.496653 Co\n0.757262 0.251348 0.003595 Co\n0.750598 0.247833 0.496206 Co\n0.756037 0.750658 0.000923 Co\n0.752097 0.745537 0.495226 Co\n0.108751 0.090751 0.244938 Co\n0.110594 0.092602 0.753927 Co\n0.108316 0.594982 0.250174 Co\n0.106821 0.599910 0.749973 Co\n0.604914 0.093424 0.249387 Co\n0.607677 0.091338 0.747808 Co\n0.606517 0.593088 0.247819 Co\n0.615370 0.601652 0.754433 Co\n0.358212 0.406562 0.250089 Co\n0.367314 0.410201 0.753871 Co\n0.358532 0.905615 0.250543 Co\n0.363377 0.905275 0.750198 Co\n0.857883 0.409397 0.249775 Co\n0.859335 0.409015 0.753038 Co\n0.857418 0.901587 0.246754 Co\n0.858892 0.902260 0.753965 Co\n0.128101 0.121920 0.488767 O\n0.124851 0.124368 0.990036 O\n0.123580 0.623391 0.482008 O\n0.123010 0.626624 0.991094 O\n0.621679 0.121264 0.483251 O\n0.627589 0.120498 0.990661 O\n0.627261 0.620029 0.486592 O\n0.628901 0.628294 0.989959 O\n0.132589 0.386439 0.016539 O\n0.129080 0.381986 0.503800 O\n0.141175 0.873108 0.013515 O\n0.131579 0.883929 0.505743 O\n0.642908 0.374392 0.014640 O\n0.630677 0.384218 0.507237 O\n0.631606 0.885673 0.014131 O\n0.630002 0.872108 0.507110 O\n0.368030 0.113801 0.482676 O\n0.377428 0.112468 0.993021 O\n0.378236 0.614620 0.486083 O\n0.373510 0.631545 0.992834 O\n0.873220 0.110988 0.488094 O\n0.868608 0.126255 0.989415 O\n0.874340 0.613215 0.486388 O\n0.877267 0.610950 0.988586 O\n0.385727 0.383298 0.017434 O\n0.377459 0.375450 0.503007 O\n0.386241 0.883497 0.017014 O\n0.381891 0.878382 0.509797 O\n0.885968 0.382224 0.016685 O\n0.874927 0.378975 0.507239 O\n0.883515 0.877351 0.014012 O\n0.877198 0.871665 0.502125 O\n0.088308 0.098398 0.137476 O\n0.082768 0.088358 0.642553 O\n0.087629 0.603399 0.142530 O\n0.075217 0.592192 0.637533 O\n0.588228 0.103884 0.142986 O\n0.578930 0.090633 0.637867 O\n0.587764 0.601391 0.140674 O\n0.586372 0.599878 0.643079 O\n0.445498 0.398247 0.358015 O\n0.449805 0.407785 0.863545 O\n0.444112 0.897835 0.358026 O\n0.451489 0.899920 0.859101 O\n0.944522 0.407285 0.358314 O\n0.942602 0.395951 0.859966 O\n0.944786 0.900663 0.356523 O\n0.946046 0.899357 0.863744 O\n0.337391 0.288942 0.144080 O\n0.336195 0.294248 0.645530 O\n0.339767 0.787718 0.144435 O\n0.335176 0.795833 0.640800 O\n0.840465 0.288422 0.144865 O\n0.829248 0.297536 0.643899 O\n0.836686 0.783912 0.140277 O\n0.831321 0.791567 0.644272 O\n0.188571 0.208043 0.351010 O\n0.191837 0.206995 0.860959 O\n0.195296 0.710151 0.355538 O\n0.195075 0.713663 0.857154 O\n0.685573 0.210684 0.355271 O\n0.692621 0.208947 0.854519 O\n0.690930 0.707436 0.353978 O\n0.702361 0.717520 0.861748 O\n0.423455 0.065867 0.248807 O\n0.425173 0.062205 0.743044 O\n0.425445 0.567014 0.249699 O\n0.438061 0.572774 0.758763 O\n0.925638 0.055672 0.239202 O\n0.932238 0.062976 0.758453 O\n0.925076 0.569574 0.248968 O\n0.926819 0.570039 0.751964 O\n0.175622 0.432151 0.249613 O\n0.186850 0.444119 0.751229 O\n0.175926 0.929872 0.248645 O\n0.186973 0.935897 0.759438 O\n0.674940 0.431406 0.249208 O\n0.682299 0.442029 0.759277 O\n0.676616 0.932230 0.250024 O\n0.675666 0.929551 0.751083 O\n",
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"elements": [
"Sr",
"Ca",
"Co",
"O"
],
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"density": 4.382949349624328,
"density_atomic": 0.07871444860407467,
"volume": 1829.3973032105544,
"volume_molar": 7.650616712429415,
"formula_full": "Sr8 Ca24 Co32 O80",
"formula_reduced": "SrCa3(Co2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -995.06162657,
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"updated_at": "2021-11-28T01:39:52.461000Z",
"spacegroup": 1
},
{
"id": "mp-1027789",
"created_at": "2022-09-04T14:48:29.337485Z",
"structure_string": "Mg14 Cr1 Fe1\n1.0\n6.327592 -0.000000 0.000000\n-3.163796 5.479855 -0.000000\n-0.000000 -0.000000 9.911816\nMg Cr Fe\n14 1 1\ndirect\n0.166581 0.833290 0.125000 Mg\n0.168340 0.834170 0.625000 Mg\n0.666710 0.333419 0.125000 Mg\n0.665830 0.331660 0.625000 Mg\n0.666710 0.833290 0.125000 Mg\n0.665830 0.834170 0.625000 Mg\n0.327128 0.172872 0.371390 Mg\n0.327128 0.172872 0.878610 Mg\n0.327128 0.654257 0.371390 Mg\n0.327128 0.654257 0.878610 Mg\n0.845743 0.172872 0.371390 Mg\n0.845743 0.172872 0.878610 Mg\n0.833333 0.666667 0.374921 Mg\n0.833333 0.666667 0.875079 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Fe\n",
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"elements": [
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],
"chemical_system": "Cr-Fe-Mg",
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"density_atomic": 0.046554237309161244,
"volume": 343.6851492968486,
"volume_molar": 12.935752163670234,
"formula_full": "Mg14 Cr1 Fe1",
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"formula_anonymous": "ABC14",
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},
{
"id": "mp-865496",
"created_at": "2022-09-04T14:48:29.321093Z",
"structure_string": "V2 Ir6\n1.0\n2.732930 -4.733574 0.000000\n2.732930 4.733574 0.000000\n0.000000 0.000000 4.357791\nV Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.167503 0.335006 0.250000 Ir\n0.664994 0.832497 0.250000 Ir\n0.167503 0.832497 0.250000 Ir\n0.832497 0.664994 0.750000 Ir\n0.335006 0.167503 0.750000 Ir\n0.832497 0.167503 0.750000 Ir\n",
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"elements": [
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],
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},
{
"id": "mp-1239258",
"created_at": "2022-09-04T14:48:29.316538Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n7.121306 0.000000 0.000000\n0.000000 6.488736 0.000000\n0.000000 1.893315 12.298841\nTa Cr Cu S\n2 6 4 16\ndirect\n0.250000 0.507435 0.822016 Ta\n0.750000 0.492565 0.177984 Ta\n0.750000 0.012195 0.273112 Cr\n0.250000 0.987805 0.726888 Cr\n0.250000 0.121099 0.929464 Cr\n0.750000 0.878901 0.070536 Cr\n0.750000 0.392313 0.429669 Cr\n0.250000 0.607687 0.570331 Cr\n0.250000 0.165366 0.403635 Cu\n0.750000 0.834634 0.596365 Cu\n0.750000 0.256182 0.896469 Cu\n0.250000 0.743818 0.103531 Cu\n0.477593 0.220692 0.807638 S\n0.522407 0.779308 0.192362 S\n0.535970 0.273304 0.316636 S\n0.464030 0.726696 0.683364 S\n0.035970 0.726696 0.683364 S\n0.964030 0.273304 0.316636 S\n0.977593 0.779308 0.192362 S\n0.022407 0.220692 0.807638 S\n0.250000 0.815891 0.423318 S\n0.750000 0.184109 0.576682 S\n0.750000 0.628863 0.973604 S\n0.250000 0.371137 0.026396 S\n0.750000 0.210689 0.080085 S\n0.250000 0.789311 0.919915 S\n0.250000 0.265916 0.571391 S\n0.750000 0.734084 0.428609 S\n",
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],
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"formula_full": "Ta2 Cr6 Cu4 S16",
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},
{
"id": "mp-1245084",
"created_at": "2022-09-04T14:48:29.313284Z",
"structure_string": "Fe32 O48\n1.0\n10.636199 -0.993743 -0.174894\n-0.992841 9.733745 -0.602541\n-0.150091 -0.580720 10.653384\nFe O\n32 48\ndirect\n0.176189 0.791750 0.043765 Fe\n0.558905 0.446375 0.822617 Fe\n0.678875 0.794321 0.791653 Fe\n0.952653 0.158184 0.420441 Fe\n0.442327 0.378341 0.330110 Fe\n0.418935 0.696294 0.876021 Fe\n0.563127 0.053037 0.777644 Fe\n0.699635 0.695251 0.052813 Fe\n0.104967 0.432277 0.594359 Fe\n0.132996 0.664932 0.765883 Fe\n0.886380 0.762581 0.225636 Fe\n0.243084 0.351646 0.907510 Fe\n0.814547 0.317290 0.683628 Fe\n0.165906 0.340262 0.320065 Fe\n0.074125 0.160982 0.071450 Fe\n0.273227 0.882958 0.641983 Fe\n0.145649 0.150303 0.622610 Fe\n0.651187 0.554721 0.585167 Fe\n0.484843 0.754460 0.555026 Fe\n0.429566 0.211884 0.013749 Fe\n0.647054 0.706836 0.351825 Fe\n0.691439 0.411363 0.141799 Fe\n0.336585 0.609682 0.155168 Fe\n0.634431 0.174890 0.358990 Fe\n0.633328 0.982743 0.079414 Fe\n0.994974 0.859409 0.874897 Fe\n0.848926 0.114169 0.845708 Fe\n0.876715 0.442709 0.401834 Fe\n0.186344 0.659750 0.391314 Fe\n0.444540 0.874786 0.303857 Fe\n0.968524 0.473928 0.990678 Fe\n0.783707 0.946028 0.530641 Fe\n0.796067 0.567302 0.491252 O\n0.759582 0.866236 0.149968 O\n0.672636 0.407101 0.691604 O\n0.911305 0.322069 0.532089 O\n0.745589 0.325596 0.293934 O\n0.770631 0.089392 0.419144 O\n0.448636 0.873000 0.704504 O\n0.423147 0.309502 0.864195 O\n0.848182 0.390207 0.087841 O\n0.998343 0.528363 0.697115 O\n0.508459 0.340279 0.161094 O\n0.550858 0.097669 0.961392 O\n0.287037 0.070887 0.635735 O\n0.064783 0.477630 0.397808 O\n0.734460 0.107437 0.694840 O\n0.335689 0.543188 0.981858 O\n0.160661 0.321651 0.736298 O\n0.085264 0.942078 0.030561 O\n0.885828 0.312725 0.844110 O\n0.539477 0.033045 0.234221 O\n0.306888 0.806441 0.175389 O\n0.870864 0.685534 0.041065 O\n0.973437 0.047723 0.557649 O\n0.053705 0.703467 0.252364 O\n0.640202 0.508216 0.983576 O\n0.683153 0.776011 0.608017 O\n0.144576 0.266926 0.485487 O\n0.521675 0.279058 0.437560 O\n0.102500 0.847560 0.723287 O\n0.095243 0.623539 0.138880 O\n0.907020 0.109674 0.002870 O\n0.100462 0.362296 0.019023 O\n0.598720 0.792934 0.955330 O\n0.329271 0.810856 0.463348 O\n0.849338 0.917802 0.811760 O\n0.532979 0.604486 0.737804 O\n0.285835 0.242070 0.278587 O\n0.036866 0.669394 0.909370 O\n0.027080 0.194986 0.253577 O\n0.827653 0.820734 0.389171 O\n0.247884 0.185060 0.999163 O\n0.729998 0.604193 0.223996 O\n0.231206 0.619996 0.629152 O\n0.578631 0.873446 0.438120 O\n0.294085 0.505945 0.298503 O\n0.266473 0.775683 0.884634 O\n0.507134 0.705620 0.221821 O\n0.524839 0.575721 0.450545 O\n",
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"formula_full": "Fe32 O48",
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"energy": -600.94073669,
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{
"id": "mp-776118",
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"structure_string": "Mn3 Fe1 Sn2 P6 O24\n1.0\n7.370963 -4.405712 0.000000\n7.370963 4.405712 0.000000\n4.737616 0.000000 7.162150\nMn Fe Sn P O\n3 1 2 6 24\ndirect\n0.847637 0.847637 0.847637 Mn\n0.653262 0.653262 0.653262 Mn\n0.348860 0.348860 0.348860 Mn\n0.150601 0.150601 0.150601 Fe\n0.999246 0.999246 0.999246 Sn\n0.499885 0.499885 0.499885 Sn\n0.950536 0.249089 0.549589 P\n0.549589 0.950536 0.249089 P\n0.751025 0.444554 0.055057 P\n0.444554 0.055057 0.751025 P\n0.055057 0.751025 0.444554 P\n0.249089 0.549589 0.950536 P\n0.909138 0.680038 0.476454 O\n0.680038 0.476454 0.909138 O\n0.930430 0.096884 0.752270 O\n0.476454 0.909138 0.680038 O\n0.002665 0.171584 0.397600 O\n0.748183 0.397262 0.562580 O\n0.752270 0.930430 0.096884 O\n0.562580 0.748183 0.397262 O\n0.821831 0.594345 0.017001 O\n0.397262 0.562580 0.748183 O\n0.907355 0.241956 0.075093 O\n0.594345 0.017001 0.821831 O\n0.397600 0.002665 0.171584 O\n0.096884 0.752270 0.930430 O\n0.601731 0.422604 0.258869 O\n0.171584 0.397600 0.002665 O\n0.422604 0.258869 0.601731 O\n0.241956 0.075093 0.907355 O\n0.258869 0.601731 0.422604 O\n0.017001 0.821831 0.594345 O\n0.515886 0.094109 0.324791 O\n0.075093 0.907355 0.241956 O\n0.324791 0.515886 0.094109 O\n0.094109 0.324791 0.515886 O\n",
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"formula_full": "Mn3 Fe1 Sn2 P6 O24",
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