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{
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{
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"created_at": "2022-09-04T14:39:45.036394Z",
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{
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"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
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"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
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"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-1182791",
"created_at": "2022-09-04T14:40:43.614522Z",
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"elements": [
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"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Mg-O-P",
"density": 2.4435007268978874,
"density_atomic": 0.06788667530410056,
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"volume_molar": 8.870873014510764,
"formula_full": "Ca8 Mg8 Fe8 P16 O104",
"formula_reduced": "CaMgFeP2O13",
"formula_anonymous": "ABCD2E13",
"energy": -945.35285442,
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"updated_at": "2021-11-28T01:35:09.744000Z",
"spacegroup": 61
},
{
"id": "mp-1076887",
"created_at": "2022-09-04T14:44:14.142255Z",
"structure_string": "K20 Na12 Ta4 Nb28 O80\n1.0\n-0.019122 0.011368 11.535947\n11.607593 -0.026591 -0.019038\n-5.831720 15.766947 -5.743311\nK Na Ta Nb O\n20 12 4 28 80\ndirect\n0.304799 0.064186 0.121096 K\n0.311955 0.563108 0.114997 K\n0.796641 0.061051 0.107869 K\n0.811670 0.561853 0.120499 K\n0.813076 0.570228 0.621571 K\n0.201847 0.935921 0.389042 K\n0.190989 0.930684 0.878534 K\n0.691766 0.442139 0.383814 K\n0.684709 0.423917 0.879019 K\n0.694620 0.938190 0.382016 K\n0.689563 0.919055 0.875357 K\n0.046481 0.296308 0.111302 K\n0.062063 0.797170 0.116352 K\n0.555216 0.311757 0.120087 K\n0.561141 0.806279 0.119885 K\n0.438395 0.194397 0.382073 K\n0.453008 0.703198 0.390250 K\n0.446766 0.703506 0.889311 K\n0.948626 0.693458 0.382127 K\n0.936166 0.694057 0.876985 K\n0.297636 0.076711 0.604628 Na\n0.302235 0.569202 0.602109 Na\n0.801396 0.067270 0.599557 Na\n0.203749 0.440823 0.404448 Na\n0.200449 0.431274 0.896410 Na\n0.049929 0.281183 0.605096 Na\n0.058416 0.792809 0.607904 Na\n0.553946 0.288403 0.603704 Na\n0.555413 0.788893 0.608263 Na\n0.442309 0.210642 0.896275 Na\n0.956778 0.215600 0.406345 Na\n0.948314 0.211733 0.898905 Na\n0.999089 0.998229 0.000398 Ta\n0.999459 0.496190 0.999114 Ta\n0.499172 0.999641 0.998859 Ta\n0.250528 0.747475 0.999010 Ta\n0.004242 0.001364 0.501583 Nb\n0.007623 0.502689 0.504119 Nb\n0.507421 0.004233 0.507267 Nb\n0.499976 0.497971 0.997354 Nb\n0.506523 0.501748 0.503122 Nb\n0.249662 0.249545 0.999255 Nb\n0.255928 0.254123 0.504224 Nb\n0.258639 0.752889 0.504763 Nb\n0.744706 0.247175 0.997106 Nb\n0.755783 0.250229 0.501385 Nb\n0.750704 0.746201 0.000536 Nb\n0.758154 0.753084 0.503834 Nb\n0.096344 0.090713 0.254070 Nb\n0.085280 0.086803 0.746533 Nb\n0.145382 0.581249 0.253883 Nb\n0.139489 0.567504 0.749646 Nb\n0.626684 0.107602 0.250920 Nb\n0.582685 0.079734 0.745951 Nb\n0.618053 0.610760 0.250948 Nb\n0.590503 0.571001 0.744376 Nb\n0.346292 0.412418 0.253239 Nb\n0.341979 0.424921 0.746234 Nb\n0.370814 0.891254 0.253589 Nb\n0.371968 0.927629 0.745990 Nb\n0.872556 0.391734 0.251877 Nb\n0.865610 0.391474 0.747205 Nb\n0.897955 0.927924 0.253464 Nb\n0.874966 0.936211 0.747773 Nb\n0.126241 0.127478 0.502472 O\n0.117654 0.117381 0.995864 O\n0.132114 0.625056 0.501796 O\n0.121372 0.615992 0.987744 O\n0.629839 0.127681 0.502997 O\n0.612912 0.118462 0.989276 O\n0.631898 0.630922 0.505186 O\n0.628187 0.624611 0.999715 O\n0.121093 0.368962 0.993392 O\n0.134113 0.380920 0.509346 O\n0.121512 0.870270 0.995317 O\n0.139821 0.881174 0.514939 O\n0.619810 0.369672 0.995269 O\n0.632554 0.379822 0.510362 O\n0.621775 0.876856 0.999396 O\n0.640504 0.886719 0.518568 O\n0.378600 0.127812 0.503652 O\n0.370624 0.121797 0.993012 O\n0.378772 0.624037 0.502271 O\n0.367367 0.624128 0.992784 O\n0.876836 0.121737 0.492899 O\n0.871953 0.113328 0.988706 O\n0.883642 0.627050 0.502737 O\n0.878698 0.617359 0.997273 O\n0.370117 0.370355 0.994915 O\n0.379827 0.378663 0.508156 O\n0.371669 0.875427 0.997802 O\n0.388272 0.882230 0.515329 O\n0.875597 0.371356 0.997577 O\n0.889044 0.378661 0.512565 O\n0.873429 0.869905 0.991820 O\n0.886224 0.881021 0.509249 O\n0.052761 0.058551 0.125684 O\n0.061024 0.090771 0.635347 O\n0.075233 0.556857 0.126777 O\n0.092007 0.591611 0.643666 O\n0.559868 0.068929 0.122483 O\n0.568226 0.102315 0.642108 O\n0.560673 0.564213 0.125023 O\n0.570751 0.583684 0.636438 O\n0.436977 0.434274 0.373361 O\n0.428544 0.435575 0.861174 O\n0.441851 0.933408 0.377918 O\n0.434042 0.920665 0.857820 O\n0.942512 0.425828 0.375426 O\n0.932130 0.412240 0.866912 O\n0.948772 0.925484 0.369609 O\n0.938082 0.920266 0.856182 O\n0.303722 0.316935 0.128906 O\n0.316327 0.304074 0.636196 O\n0.308813 0.806718 0.121599 O\n0.341310 0.796198 0.642356 O\n0.807834 0.304653 0.123333 O\n0.834746 0.283525 0.634198 O\n0.828133 0.819644 0.131353 O\n0.852504 0.807353 0.645526 O\n0.183518 0.189218 0.373209 O\n0.176259 0.183360 0.862131 O\n0.196972 0.690055 0.373065 O\n0.194526 0.690256 0.859984 O\n0.688482 0.197431 0.373510 O\n0.674536 0.179974 0.859604 O\n0.691280 0.696618 0.377967 O\n0.675709 0.671372 0.862072 O\n0.484603 0.012951 0.248671 O\n0.409669 0.097560 0.747023 O\n0.479877 0.519846 0.252033 O\n0.417196 0.574001 0.735794 O\n0.932131 0.105768 0.264813 O\n0.912012 0.106406 0.748702 O\n0.981992 0.515513 0.248121 O\n0.970532 0.520788 0.748096 O\n0.183697 0.416622 0.266114 O\n0.168579 0.395023 0.748788 O\n0.229703 0.982121 0.250617 O\n0.196709 0.953934 0.734796 O\n0.739588 0.493524 0.251383 O\n0.701237 0.438427 0.735044 O\n0.732290 0.981492 0.249289 O\n0.697753 0.950406 0.733935 O\n",
"nsites": 144,
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"elements": [
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],
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"density": 4.456189333750333,
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"volume_molar": 8.825062310452576,
"formula_full": "K20 Na12 Ta4 Nb28 O80",
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"total_magnetization": 5.1115787,
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"updated_at": "2021-11-28T01:36:25.273000Z",
"spacegroup": 1
},
{
"id": "mp-1197440",
"created_at": "2022-09-04T14:39:35.599036Z",
"structure_string": "Sr8 Zn8 Ru40 O88\n1.0\n5.935919 -10.281312 0.000000\n5.935919 10.281312 0.000000\n0.000000 0.000000 13.542472\nSr Zn Ru O\n8 8 40 88\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.822659 0.676668 0.750000 Sr\n0.323332 0.145991 0.750000 Sr\n0.854009 0.177341 0.750000 Sr\n0.177341 0.323332 0.250000 Sr\n0.676668 0.854009 0.250000 Sr\n0.145991 0.822659 0.250000 Sr\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.150602 0.822594 0.750000 Zn\n0.177406 0.328008 0.750000 Zn\n0.671992 0.849398 0.750000 Zn\n0.849398 0.177406 0.250000 Zn\n0.822594 0.671992 0.250000 Zn\n0.328008 0.150602 0.250000 Zn\n0.000000 0.000000 0.647848 Ru\n0.000000 0.000000 0.147848 Ru\n0.000000 0.000000 0.352152 Ru\n0.000000 0.000000 0.852152 Ru\n0.969499 0.729652 0.504642 Ru\n0.270348 0.239847 0.504642 Ru\n0.760153 0.030501 0.504642 Ru\n0.030501 0.270348 0.004642 Ru\n0.729652 0.760153 0.004642 Ru\n0.239847 0.969499 0.004642 Ru\n0.030501 0.270348 0.495358 Ru\n0.729652 0.760153 0.495358 Ru\n0.239847 0.969499 0.495358 Ru\n0.969499 0.729652 0.995358 Ru\n0.270348 0.239847 0.995358 Ru\n0.760153 0.030501 0.995358 Ru\n0.508060 0.509768 0.655911 Ru\n0.490232 0.998292 0.655911 Ru\n0.001708 0.491940 0.655911 Ru\n0.491940 0.490232 0.155911 Ru\n0.509768 0.001708 0.155911 Ru\n0.998292 0.508060 0.155911 Ru\n0.491940 0.490232 0.344089 Ru\n0.509768 0.001708 0.344089 Ru\n0.998292 0.508060 0.344089 Ru\n0.508060 0.509768 0.844089 Ru\n0.490232 0.998292 0.844089 Ru\n0.001708 0.491940 0.844089 Ru\n0.754316 0.510067 0.501215 Ru\n0.489933 0.244249 0.501215 Ru\n0.755751 0.245684 0.501215 Ru\n0.245684 0.489933 0.001215 Ru\n0.510067 0.755751 0.001215 Ru\n0.244249 0.754316 0.001215 Ru\n0.245684 0.489933 0.498785 Ru\n0.510067 0.755751 0.498785 Ru\n0.244249 0.754316 0.498785 Ru\n0.754316 0.510067 0.998785 Ru\n0.489933 0.244249 0.998785 Ru\n0.755751 0.245684 0.998785 Ru\n0.891901 0.826418 0.578666 O\n0.173582 0.065483 0.578666 O\n0.934517 0.108099 0.578666 O\n0.108099 0.173582 0.078666 O\n0.826418 0.934517 0.078666 O\n0.065483 0.891901 0.078666 O\n0.108099 0.173582 0.421334 O\n0.826418 0.934517 0.421334 O\n0.065483 0.891901 0.421334 O\n0.891901 0.826418 0.921334 O\n0.173582 0.065483 0.921334 O\n0.934517 0.108099 0.921334 O\n0.415976 0.830594 0.576203 O\n0.169406 0.585382 0.576203 O\n0.414618 0.584024 0.576203 O\n0.584024 0.169406 0.076203 O\n0.830594 0.414618 0.076203 O\n0.585382 0.415976 0.076203 O\n0.584024 0.169406 0.423797 O\n0.830594 0.414618 0.423797 O\n0.585382 0.415976 0.423797 O\n0.415976 0.830594 0.923797 O\n0.169406 0.585382 0.923797 O\n0.414618 0.584024 0.923797 O\n0.421825 0.325389 0.600016 O\n0.674611 0.096436 0.600016 O\n0.903564 0.578175 0.600016 O\n0.578175 0.674611 0.100016 O\n0.325389 0.903564 0.100016 O\n0.096436 0.421825 0.100016 O\n0.578175 0.674611 0.399984 O\n0.325389 0.903564 0.399984 O\n0.096436 0.421825 0.399984 O\n0.421825 0.325389 0.899984 O\n0.674611 0.096436 0.899984 O\n0.903564 0.578175 0.899984 O\n0.930074 0.337854 0.570160 O\n0.662146 0.592221 0.570160 O\n0.407779 0.069926 0.570160 O\n0.069926 0.662146 0.070160 O\n0.337854 0.407779 0.070160 O\n0.592221 0.930074 0.070160 O\n0.069926 0.662146 0.429840 O\n0.337854 0.407779 0.429840 O\n0.592221 0.930074 0.429840 O\n0.930074 0.337854 0.929840 O\n0.662146 0.592221 0.929840 O\n0.407779 0.069926 0.929840 O\n0.046493 0.903100 0.750000 O\n0.096900 0.143393 0.750000 O\n0.856607 0.953507 0.750000 O\n0.953507 0.096900 0.250000 O\n0.903100 0.856607 0.250000 O\n0.143393 0.046493 0.250000 O\n0.613981 0.462131 0.750000 O\n0.537869 0.151850 0.750000 O\n0.848150 0.386019 0.750000 O\n0.386019 0.537869 0.250000 O\n0.462131 0.848150 0.250000 O\n0.151850 0.613981 0.250000 O\n0.548824 0.905790 0.750000 O\n0.094210 0.643033 0.750000 O\n0.356967 0.451176 0.750000 O\n0.451176 0.094210 0.250000 O\n0.905790 0.356967 0.250000 O\n0.643033 0.548824 0.250000 O\n0.335725 0.918549 0.750000 O\n0.081451 0.417176 0.750000 O\n0.582824 0.664275 0.750000 O\n0.664275 0.081451 0.250000 O\n0.918549 0.582824 0.250000 O\n0.417176 0.335725 0.250000 O\n0.666667 0.333333 0.926500 O\n0.333333 0.666667 0.426500 O\n0.333333 0.666667 0.073500 O\n0.666667 0.333333 0.573500 O\n0.139942 0.811602 0.916406 O\n0.188398 0.328340 0.916406 O\n0.671660 0.860058 0.916406 O\n0.860058 0.188398 0.416406 O\n0.811602 0.671660 0.416406 O\n0.328340 0.139942 0.416406 O\n0.860058 0.188398 0.083594 O\n0.811602 0.671660 0.083594 O\n0.328340 0.139942 0.083594 O\n0.139942 0.811602 0.583594 O\n0.188398 0.328340 0.583594 O\n0.671660 0.860058 0.583594 O\n",
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"elements": [
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"formula_full": "Sr8 Zn8 Ru40 O88",
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"updated_at": "2021-11-28T01:34:28.200000Z",
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},
{
"id": "mp-704755",
"created_at": "2022-09-04T14:43:10.245400Z",
"structure_string": "Fe12 P4 W4 C60 Br4 O60\n1.0\n28.677058 0.000000 0.000000\n0.000000 9.225003 0.000000\n0.000000 9.097472 9.348294\nFe P W C Br O\n12 4 4 60 4 60\ndirect\n0.542293 0.025524 0.793114 Fe\n0.930074 0.838395 0.220059 Fe\n0.188091 0.979336 0.709802 Fe\n0.811909 0.020664 0.290198 Fe\n0.688091 0.020664 0.790198 Fe\n0.957707 0.025524 0.293114 Fe\n0.311909 0.979336 0.209802 Fe\n0.042293 0.974476 0.706886 Fe\n0.069926 0.161605 0.779941 Fe\n0.457707 0.974476 0.206886 Fe\n0.569926 0.838395 0.720059 Fe\n0.430074 0.161605 0.279941 Fe\n0.614454 0.055452 0.705868 P\n0.885546 0.055452 0.205868 P\n0.114454 0.944548 0.794132 P\n0.385546 0.944548 0.294132 P\n0.159848 0.610321 0.011427 W\n0.340152 0.610321 0.511427 W\n0.840152 0.389679 0.988573 W\n0.659848 0.389679 0.488573 W\n0.404833 0.485575 0.536404 C\n0.517922 0.681181 0.789794 C\n0.592493 0.827813 0.595927 C\n0.092493 0.172187 0.904073 C\n0.395266 0.367773 0.132573 C\n0.747480 0.099308 0.780934 C\n0.962172 0.248153 0.262081 C\n0.169468 0.324372 0.209405 C\n0.537828 0.248153 0.762081 C\n0.433185 0.136772 0.031463 C\n0.811441 0.511632 0.061132 C\n0.983659 0.075775 0.639049 C\n0.669468 0.675628 0.290595 C\n0.867117 0.307086 0.886286 C\n0.687546 0.775318 0.968610 C\n0.095167 0.485575 0.036404 C\n0.688559 0.511632 0.561132 C\n0.812454 0.775318 0.468610 C\n0.330532 0.324372 0.709405 C\n0.604734 0.632227 0.867427 C\n0.312454 0.224682 0.031390 C\n0.161373 0.857637 0.657269 C\n0.104734 0.367773 0.632573 C\n0.017922 0.318819 0.710206 C\n0.202261 0.082766 0.785244 C\n0.226082 0.669653 0.040458 C\n0.407507 0.172187 0.404073 C\n0.904833 0.514425 0.963596 C\n0.016341 0.924225 0.360951 C\n0.907507 0.827813 0.095927 C\n0.311441 0.488368 0.438868 C\n0.037828 0.751847 0.737919 C\n0.247480 0.900692 0.719066 C\n0.895266 0.632227 0.367427 C\n0.726082 0.330347 0.459542 C\n0.752520 0.099308 0.280934 C\n0.702261 0.917234 0.714756 C\n0.462172 0.751847 0.237919 C\n0.982078 0.681181 0.289794 C\n0.187546 0.224682 0.531390 C\n0.933185 0.863228 0.468537 C\n0.516341 0.075775 0.139049 C\n0.482078 0.318819 0.210206 C\n0.566815 0.863228 0.968537 C\n0.132883 0.692914 0.113714 C\n0.483659 0.924225 0.860951 C\n0.773918 0.330347 0.959542 C\n0.252520 0.900692 0.219066 C\n0.273918 0.669653 0.540458 C\n0.838627 0.142363 0.342731 C\n0.661373 0.142363 0.842731 C\n0.595167 0.514425 0.463596 C\n0.367117 0.692914 0.613714 C\n0.797739 0.917234 0.214756 C\n0.188559 0.488368 0.938868 C\n0.338627 0.857637 0.157269 C\n0.066815 0.136772 0.531463 C\n0.297739 0.082766 0.285244 C\n0.830532 0.675628 0.790595 C\n0.632883 0.307086 0.386286 C\n0.980347 0.138783 0.063611 Br\n0.519653 0.138783 0.563611 Br\n0.480347 0.861217 0.436389 Br\n0.019653 0.861217 0.936389 Br\n0.737179 0.311641 0.932552 O\n0.464360 0.614333 0.251036 O\n0.143803 0.785705 0.622137 O\n0.856197 0.214295 0.377863 O\n0.964360 0.385667 0.248964 O\n0.946273 0.135081 0.595780 O\n0.295476 0.405273 0.409715 O\n0.439384 0.398649 0.567206 O\n0.704524 0.594727 0.590285 O\n0.372631 0.501587 0.038492 O\n0.035640 0.614333 0.751036 O\n0.204524 0.405273 0.909715 O\n0.188641 0.383751 0.416625 O\n0.175632 0.158717 0.317494 O\n0.795476 0.594727 0.090285 O\n0.127369 0.501587 0.538492 O\n0.288815 0.155414 0.327534 O\n0.560616 0.601351 0.432794 O\n0.762821 0.311641 0.432552 O\n0.311359 0.383751 0.916625 O\n0.484782 0.581803 0.835935 O\n0.785176 0.146464 0.777089 O\n0.015218 0.581803 0.335935 O\n0.984782 0.418197 0.664065 O\n0.119076 0.728519 0.177336 O\n0.811359 0.616249 0.583375 O\n0.515218 0.418197 0.164065 O\n0.711185 0.844586 0.672466 O\n0.643803 0.214295 0.877863 O\n0.060616 0.398649 0.067206 O\n0.417238 0.239921 0.917798 O\n0.237179 0.688359 0.567448 O\n0.392573 0.188483 0.477898 O\n0.285176 0.853536 0.722911 O\n0.917238 0.760079 0.582202 O\n0.553727 0.135081 0.095780 O\n0.082762 0.239921 0.417798 O\n0.675632 0.841283 0.182506 O\n0.053727 0.864919 0.404220 O\n0.324368 0.158717 0.817494 O\n0.582762 0.760079 0.082202 O\n0.688641 0.616249 0.083375 O\n0.214824 0.853536 0.222911 O\n0.535640 0.385667 0.748964 O\n0.714824 0.146464 0.277089 O\n0.607427 0.811517 0.522102 O\n0.380924 0.728519 0.677336 O\n0.356197 0.785705 0.122137 O\n0.619076 0.271481 0.322664 O\n0.446273 0.864919 0.904220 O\n0.824368 0.841283 0.682506 O\n0.627369 0.498413 0.961508 O\n0.939384 0.601351 0.932794 O\n0.788815 0.844586 0.172466 O\n0.892573 0.811517 0.022102 O\n0.872631 0.498413 0.461508 O\n0.262821 0.688359 0.067448 O\n0.211185 0.155414 0.827534 O\n0.880924 0.271481 0.822664 O\n0.107427 0.188483 0.977898 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Fe",
"P",
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-O-P-W",
"density": 2.369971987508381,
"density_atomic": 0.05822761730889361,
"volume": 2473.053280474962,
"volume_molar": 10.342413168055542,
"formula_full": "Fe12 P4 W4 C60 Br4 O60",
"formula_reduced": "Fe3PWC15BrO15",
"formula_anonymous": "ABCD3E15F15",
"energy": -1121.31237194,
"energy_per_atom": -7.786891471805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.13237194,
"band_gap": 2.4331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2821738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.955000Z",
"spacegroup": 14
},
{
"id": "mp-1076470",
"created_at": "2022-09-04T14:39:11.172712Z",
"structure_string": "Sr8 Ca24 Co28 Cu4 O80\n1.0\n-0.013917 0.004577 10.716213\n11.109646 0.007145 -0.014290\n-5.537832 15.274013 -5.344924\nSr Ca Co Cu O\n8 24 28 4 80\ndirect\n0.306910 0.562150 0.613950 Sr\n0.808896 0.059101 0.612158 Sr\n0.200842 0.441812 0.891156 Sr\n0.062050 0.300083 0.612738 Sr\n0.056772 0.797585 0.611840 Sr\n0.560148 0.303900 0.614616 Sr\n0.448162 0.199991 0.888549 Sr\n0.945880 0.201696 0.383342 Sr\n0.304099 0.064679 0.109046 Ca\n0.309560 0.062768 0.606541 Ca\n0.305148 0.565895 0.109369 Ca\n0.803641 0.066799 0.106113 Ca\n0.806873 0.564095 0.108367 Ca\n0.806329 0.564590 0.608414 Ca\n0.195344 0.437879 0.390207 Ca\n0.200601 0.933515 0.389001 Ca\n0.198061 0.932550 0.896346 Ca\n0.691520 0.435690 0.389109 Ca\n0.699506 0.438069 0.894221 Ca\n0.694034 0.927419 0.388296 Ca\n0.695710 0.937602 0.891660 Ca\n0.055644 0.294163 0.109219 Ca\n0.056175 0.791403 0.108570 Ca\n0.555857 0.293542 0.109460 Ca\n0.553136 0.793606 0.108963 Ca\n0.553910 0.793926 0.607814 Ca\n0.443953 0.208207 0.388363 Ca\n0.443811 0.705284 0.390592 Ca\n0.444446 0.706293 0.892815 Ca\n0.950207 0.208037 0.895208 Ca\n0.944354 0.702792 0.388675 Ca\n0.950564 0.705871 0.894037 Ca\n0.005616 0.000525 0.001054 Co\n0.002609 0.994308 0.494296 Co\n0.007263 0.499957 0.002782 Co\n0.001055 0.500397 0.498108 Co\n0.503937 0.998251 0.999252 Co\n0.504666 0.997622 0.496808 Co\n0.507914 0.501098 0.002469 Co\n0.503808 0.501765 0.499423 Co\n0.256103 0.251571 0.003062 Co\n0.256579 0.249488 0.499964 Co\n0.255171 0.751274 0.002135 Co\n0.254805 0.751382 0.501222 Co\n0.757526 0.251891 0.002327 Co\n0.750289 0.248261 0.494260 Co\n0.756001 0.748809 0.999228 Co\n0.750222 0.744410 0.494710 Co\n0.109292 0.090502 0.245145 Co\n0.110579 0.090748 0.755266 Co\n0.107466 0.595048 0.249875 Co\n0.604447 0.091886 0.248451 Co\n0.611684 0.092368 0.749164 Co\n0.605443 0.591865 0.247147 Co\n0.356560 0.406056 0.249305 Co\n0.357663 0.904265 0.248447 Co\n0.856676 0.408568 0.248366 Co\n0.861433 0.411373 0.753875 Co\n0.856379 0.901446 0.246312 Co\n0.859021 0.900975 0.754212 Co\n0.103518 0.599520 0.752205 Cu\n0.619163 0.607620 0.753730 Cu\n0.368988 0.409161 0.754045 Cu\n0.359607 0.904370 0.750762 Cu\n0.131840 0.122276 0.487108 O\n0.123448 0.119504 0.988267 O\n0.120521 0.623553 0.484870 O\n0.124346 0.626415 0.993905 O\n0.628348 0.123364 0.485559 O\n0.628875 0.122105 0.991863 O\n0.621778 0.618516 0.486176 O\n0.627830 0.627902 0.991272 O\n0.136542 0.382125 0.017791 O\n0.128997 0.379675 0.503391 O\n0.135507 0.882476 0.015850 O\n0.131610 0.885200 0.505529 O\n0.639641 0.385166 0.016195 O\n0.632026 0.383252 0.509656 O\n0.630473 0.885622 0.013632 O\n0.628906 0.873438 0.506129 O\n0.375322 0.114758 0.483830 O\n0.377991 0.113428 0.994737 O\n0.371399 0.616515 0.484285 O\n0.381008 0.623039 0.994321 O\n0.878666 0.109020 0.487624 O\n0.872569 0.115527 0.987204 O\n0.866792 0.610680 0.484020 O\n0.874023 0.614012 0.986702 O\n0.389933 0.384585 0.018403 O\n0.377094 0.374371 0.502814 O\n0.384455 0.881025 0.015369 O\n0.379700 0.881531 0.508127 O\n0.885569 0.381452 0.012600 O\n0.874677 0.373562 0.504891 O\n0.882119 0.879642 0.013577 O\n0.879298 0.873059 0.503818 O\n0.085754 0.099611 0.137271 O\n0.086521 0.088628 0.643935 O\n0.085661 0.602212 0.142157 O\n0.065349 0.584373 0.632212 O\n0.587005 0.101929 0.142681 O\n0.582660 0.092916 0.638897 O\n0.585405 0.599682 0.139111 O\n0.578870 0.594017 0.635223 O\n0.443850 0.401075 0.357759 O\n0.453023 0.413386 0.870287 O\n0.443552 0.895739 0.355574 O\n0.446153 0.906780 0.866401 O\n0.943257 0.409881 0.357832 O\n0.947102 0.397658 0.859671 O\n0.945219 0.899017 0.356136 O\n0.944724 0.897889 0.863853 O\n0.335200 0.288828 0.142359 O\n0.329121 0.293045 0.635882 O\n0.335675 0.790039 0.140187 O\n0.327791 0.797132 0.633078 O\n0.839579 0.290476 0.142539 O\n0.833814 0.298024 0.643604 O\n0.833435 0.785740 0.138913 O\n0.830059 0.791078 0.643964 O\n0.191190 0.208140 0.352065 O\n0.193255 0.207307 0.862312 O\n0.192691 0.709286 0.358336 O\n0.194486 0.710734 0.869363 O\n0.687786 0.210508 0.357158 O\n0.691213 0.210233 0.856778 O\n0.692574 0.706191 0.354261 O\n0.700885 0.718119 0.867642 O\n0.423418 0.067759 0.249178 O\n0.433333 0.059558 0.741889 O\n0.424713 0.568262 0.249112 O\n0.445911 0.572386 0.759624 O\n0.926294 0.056776 0.239156 O\n0.933024 0.064152 0.759168 O\n0.924405 0.570555 0.248088 O\n0.922522 0.572409 0.752161 O\n0.174918 0.432445 0.249290 O\n0.194510 0.449490 0.750860 O\n0.176191 0.929376 0.247993 O\n0.183188 0.935287 0.761322 O\n0.674417 0.430794 0.248271 O\n0.694025 0.445308 0.759997 O\n0.676170 0.931335 0.249784 O\n0.677166 0.929865 0.750986 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.424564200242344,
"density_atomic": 0.07915933617642376,
"volume": 1819.1158106614835,
"volume_molar": 7.607619076767334,
"formula_full": "Sr8 Ca24 Co28 Cu4 O80",
"formula_reduced": "Sr2Ca6Co7CuO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -977.70066192,
"energy_per_atom": -6.78958793,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -876.87666192,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.089000Z",
"spacegroup": 1
},
{
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},
{
"id": "mp-1076296",
"created_at": "2022-09-04T14:42:25.966059Z",
"structure_string": "Ba24 Sr8 Co4 Cu28 O80\n1.0\n-0.006732 -0.000500 11.422947\n11.450068 0.000901 -0.006006\n-5.719350 16.153358 -5.708503\nBa Sr Co Cu O\n24 8 4 28 80\ndirect\n0.307769 0.058831 0.117514 Ba\n0.307727 0.058340 0.620761 Ba\n0.307475 0.551650 0.119031 Ba\n0.798341 0.056918 0.119757 Ba\n0.805627 0.551461 0.117433 Ba\n0.805626 0.552634 0.616038 Ba\n0.181846 0.445307 0.383866 Ba\n0.187839 0.951781 0.385490 Ba\n0.181966 0.943928 0.878486 Ba\n0.698112 0.445310 0.386012 Ba\n0.685439 0.444032 0.880355 Ba\n0.689957 0.948795 0.384351 Ba\n0.686268 0.938740 0.881523 Ba\n0.064483 0.318659 0.119123 Ba\n0.056106 0.807785 0.117073 Ba\n0.548338 0.316469 0.118828 Ba\n0.548236 0.812516 0.117573 Ba\n0.554094 0.811895 0.618689 Ba\n0.437787 0.184509 0.384120 Ba\n0.440571 0.695276 0.387544 Ba\n0.440298 0.689424 0.882052 Ba\n0.937033 0.186414 0.879993 Ba\n0.939707 0.688267 0.384091 Ba\n0.929701 0.690739 0.880517 Ba\n0.301740 0.554752 0.607151 Sr\n0.803034 0.058427 0.610192 Sr\n0.195001 0.439990 0.889358 Sr\n0.053282 0.308303 0.611654 Sr\n0.054559 0.800332 0.608875 Sr\n0.551847 0.301203 0.607028 Sr\n0.443507 0.200138 0.891755 Sr\n0.945443 0.194460 0.392006 Sr\n0.005969 0.013594 0.008214 Co\n0.994030 0.496316 0.991542 Co\n0.489125 0.998925 0.993386 Co\n0.749091 0.751941 0.011752 Co\n0.002034 0.006324 0.509217 Cu\n0.006132 0.505242 0.512626 Cu\n0.501561 0.005274 0.508544 Cu\n0.492268 0.495717 0.995331 Cu\n0.497914 0.499302 0.501553 Cu\n0.242937 0.247116 0.990379 Cu\n0.252346 0.256204 0.511746 Cu\n0.244391 0.742256 0.995641 Cu\n0.247637 0.754000 0.503845 Cu\n0.742967 0.249391 0.998797 Cu\n0.753299 0.250854 0.505898 Cu\n0.752672 0.756129 0.507065 Cu\n0.114850 0.104579 0.245174 Cu\n0.115558 0.101666 0.741136 Cu\n0.122056 0.607672 0.251293 Cu\n0.122563 0.597792 0.756926 Cu\n0.621465 0.107523 0.250853 Cu\n0.620678 0.112817 0.759869 Cu\n0.625095 0.607912 0.252586 Cu\n0.603903 0.586117 0.733022 Cu\n0.381166 0.403747 0.266972 Cu\n0.361850 0.398445 0.749481 Cu\n0.364402 0.890502 0.242353 Cu\n0.366100 0.900271 0.753579 Cu\n0.866133 0.383588 0.238417 Cu\n0.867943 0.393712 0.749241 Cu\n0.869508 0.895385 0.249949 Cu\n0.865138 0.898588 0.740933 Cu\n0.118414 0.132087 0.498858 O\n0.122026 0.127518 0.994386 O\n0.120965 0.625046 0.502565 O\n0.109797 0.610715 0.993009 O\n0.622353 0.124957 0.503781 O\n0.604334 0.111687 0.994617 O\n0.625290 0.629364 0.499734 O\n0.629961 0.633188 0.997262 O\n0.129701 0.372025 0.000338 O\n0.124451 0.380097 0.508469 O\n0.103703 0.886427 0.000156 O\n0.124125 0.877937 0.509685 O\n0.616721 0.376699 0.001102 O\n0.629503 0.367945 0.505584 O\n0.620883 0.872450 0.003701 O\n0.626345 0.887699 0.510741 O\n0.375060 0.126651 0.502132 O\n0.362984 0.128602 0.990625 O\n0.363123 0.628587 0.500095 O\n0.368640 0.614664 0.991899 O\n0.873149 0.125949 0.498635 O\n0.876871 0.108092 0.994989 O\n0.881254 0.621327 0.501543 O\n0.865784 0.620912 0.993549 O\n0.366666 0.371117 0.997387 O\n0.371097 0.374483 0.508189 O\n0.377285 0.889410 0.001409 O\n0.377041 0.882043 0.508111 O\n0.887341 0.386484 0.001425 O\n0.884389 0.377138 0.507418 O\n0.854747 0.860904 0.004569 O\n0.879595 0.883431 0.511780 O\n0.061696 0.085949 0.133319 O\n0.064944 0.097780 0.633857 O\n0.069506 0.587335 0.140273 O\n0.085335 0.594725 0.650017 O\n0.564527 0.094436 0.140880 O\n0.574994 0.107087 0.652604 O\n0.566068 0.590259 0.141233 O\n0.558035 0.572846 0.622803 O\n0.437548 0.423671 0.378508 O\n0.431503 0.409426 0.860515 O\n0.421898 0.907295 0.351538 O\n0.425278 0.916837 0.864878 O\n0.918926 0.380672 0.342618 O\n0.933101 0.414049 0.861660 O\n0.925981 0.909628 0.359015 O\n0.924057 0.905106 0.848346 O\n0.326688 0.302859 0.160768 O\n0.317447 0.303656 0.639599 O\n0.308801 0.796602 0.128679 O\n0.323983 0.795870 0.646691 O\n0.810003 0.297343 0.124361 O\n0.829517 0.294854 0.640465 O\n0.820498 0.797023 0.139240 O\n0.821656 0.799039 0.632576 O\n0.175660 0.200870 0.352936 O\n0.183726 0.200297 0.848498 O\n0.173925 0.703531 0.360241 O\n0.182519 0.696939 0.868759 O\n0.687049 0.196619 0.361456 O\n0.683314 0.201524 0.874042 O\n0.683211 0.702974 0.363274 O\n0.666580 0.689528 0.838940 O\n0.490219 0.005308 0.248766 O\n0.482056 0.028714 0.762567 O\n0.499717 0.502099 0.253552 O\n0.458998 0.523836 0.739870 O\n0.986238 0.020030 0.257476 O\n0.972062 0.024389 0.740020 O\n0.997058 0.496622 0.249373 O\n0.975766 0.521100 0.750907 O\n0.249993 0.503479 0.254115 O\n0.211922 0.455176 0.753395 O\n0.236150 0.991957 0.246295 O\n0.215458 0.967834 0.735811 O\n0.748199 0.497947 0.249470 O\n0.715784 0.460884 0.736752 O\n0.735406 0.988935 0.245014 O\n0.733862 0.993236 0.750730 O\n",
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}
]
}