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{
"id": "mp-1177952",
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"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.641378 0.000000 0.000000\n0.000000 5.182295 0.000000\n0.000000 0.481757 8.716659\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.021983 0.782584 0.796998 Li\n0.478017 0.782584 0.796998 Li\n0.521983 0.217416 0.203002 Li\n0.978017 0.217416 0.203002 Li\n0.250000 0.215951 0.665094 Fe\n0.750000 0.784049 0.334906 Fe\n0.250000 0.266238 0.945387 B\n0.750000 0.733762 0.054613 B\n0.750000 0.274661 0.577099 As\n0.250000 0.725339 0.422901 As\n0.750000 0.715415 0.900897 O\n0.250000 0.028208 0.879486 O\n0.250000 0.472218 0.837198 O\n0.951908 0.179620 0.686613 O\n0.548092 0.179620 0.686613 O\n0.250000 0.850018 0.602401 O\n0.750000 0.606405 0.537069 O\n0.250000 0.393595 0.462931 O\n0.750000 0.149982 0.397599 O\n0.451908 0.820380 0.313387 O\n0.048092 0.820380 0.313387 O\n0.750000 0.527782 0.162802 O\n0.750000 0.971792 0.120514 O\n0.250000 0.284585 0.099103 O\n",
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"formula_full": "Li4 Fe2 B2 As2 O14",
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{
"id": "mp-726198",
"created_at": "2022-09-04T14:47:58.184741Z",
"structure_string": "Na6 Ni6 P12 H6 O42\n1.0\n6.525052 0.000000 0.000000\n0.175670 6.527415 0.000000\n1.085620 1.865915 18.241319\nNa Ni P H O\n6 6 12 6 42\ndirect\n0.519054 0.882849 0.747111 Na\n0.185679 0.882880 0.413781 Na\n0.779108 0.836137 0.086497 Na\n0.220640 0.163588 0.913494 Na\n0.888301 0.164439 0.579722 Na\n0.555131 0.164761 0.246224 Na\n0.992160 0.641013 0.703017 Ni\n0.658973 0.640902 0.369793 Ni\n0.680066 0.358344 0.964054 Ni\n0.320083 0.641988 0.035737 Ni\n0.346793 0.359930 0.630568 Ni\n0.013109 0.359684 0.296994 Ni\n0.672287 0.858682 0.927802 P\n0.338877 0.858009 0.594681 P\n0.005566 0.857854 0.261182 P\n0.045609 0.620681 0.878404 P\n0.712438 0.620787 0.545146 P\n0.378901 0.621169 0.212065 P\n0.620530 0.381062 0.787863 P\n0.287180 0.381035 0.454496 P\n0.954543 0.378902 0.121241 P\n0.994170 0.142461 0.739104 P\n0.660817 0.142450 0.405770 P\n0.327588 0.141480 0.072315 P\n0.344307 0.799281 0.897609 H\n0.011127 0.799481 0.564300 H\n0.678843 0.800673 0.231791 H\n0.316523 0.197871 0.768856 H\n0.983261 0.197930 0.435480 H\n0.654483 0.199468 0.101538 H\n0.494682 0.908110 0.876226 O\n0.926402 0.961025 0.701675 O\n0.861084 0.792632 0.874488 O\n0.161102 0.908440 0.543176 O\n0.593077 0.961013 0.368343 O\n0.207674 0.706573 0.926581 O\n0.621171 0.669955 0.983613 O\n0.527665 0.792401 0.541228 O\n0.826710 0.907836 0.210020 O\n0.263990 0.960613 0.034137 O\n0.874178 0.706878 0.593382 O\n0.288255 0.669287 0.650131 O\n0.194314 0.792206 0.207907 O\n0.131220 0.614811 0.800582 O\n0.706257 0.579692 0.749518 O\n0.540270 0.706453 0.260489 O\n0.954994 0.669185 0.316689 O\n0.797912 0.614797 0.467298 O\n0.372933 0.579680 0.416192 O\n0.963195 0.420835 0.917323 O\n0.534281 0.383365 0.866027 O\n0.465677 0.617098 0.133982 O\n0.036848 0.579536 0.083145 O\n0.629962 0.420766 0.583948 O\n0.200732 0.383410 0.532631 O\n0.046008 0.329497 0.682877 O\n0.461627 0.292359 0.739509 O\n0.296564 0.420515 0.250239 O\n0.867225 0.382841 0.199315 O\n0.804991 0.207693 0.792115 O\n0.712647 0.329493 0.349550 O\n0.128304 0.292292 0.406129 O\n0.736034 0.039278 0.966169 O\n0.173562 0.093586 0.790106 O\n0.471642 0.207699 0.458779 O\n0.378622 0.330110 0.016504 O\n0.792734 0.293837 0.073020 O\n0.403612 0.039778 0.632338 O\n0.840230 0.093569 0.456764 O\n0.138789 0.207572 0.125545 O\n0.070020 0.039798 0.298778 O\n0.506189 0.092499 0.123632 O\n",
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],
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"density_atomic": 0.09267253776285979,
"volume": 776.9291932442937,
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"formula_full": "Na6 Ni6 P12 H6 O42",
"formula_reduced": "NaNiP2HO7",
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"updated_at": "2021-11-28T01:38:25.547000Z",
"spacegroup": 1
},
{
"id": "mp-1228629",
"created_at": "2022-09-04T14:47:59.602389Z",
"structure_string": "Ba4 Fe2 Co2 Cl2 F14\n1.0\n5.958091 0.000000 0.000000\n0.000000 7.826243 0.000000\n0.000000 2.615852 8.689504\nBa Fe Co Cl F\n4 2 2 2 14\ndirect\n0.250000 0.664945 0.589583 Ba\n0.750000 0.335055 0.410417 Ba\n0.250000 0.694956 0.071721 Ba\n0.750000 0.305044 0.928279 Ba\n0.250000 0.170441 0.732378 Fe\n0.750000 0.829559 0.267622 Fe\n0.250000 0.186711 0.172819 Co\n0.750000 0.813289 0.827181 Co\n0.250000 0.117703 0.464062 Cl\n0.750000 0.882297 0.535938 Cl\n0.250000 0.256001 0.934794 F\n0.750000 0.743999 0.065206 F\n0.001329 0.988897 0.829205 F\n0.501329 0.011103 0.170795 F\n0.998671 0.011103 0.170795 F\n0.498671 0.988897 0.829205 F\n0.007467 0.374040 0.159476 F\n0.507467 0.625960 0.840524 F\n0.992533 0.625960 0.840524 F\n0.492533 0.374040 0.159476 F\n0.998378 0.358110 0.654729 F\n0.498378 0.641890 0.345271 F\n0.001622 0.641890 0.345271 F\n0.501622 0.358110 0.654729 F\n",
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"elements": [
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],
"chemical_system": "Ba-Cl-Co-F-Fe",
"density": 4.572563866888888,
"density_atomic": 0.05923191772582636,
"volume": 405.1869485484428,
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"formula_full": "Ba4 Fe2 Co2 Cl2 F14",
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"energy": -145.49994118,
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},
{
"id": "mp-686526",
"created_at": "2022-09-04T14:47:28.729315Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n7.642438 0.000000 0.000000\n0.000000 7.642438 0.000000\n0.000000 0.000000 9.715669\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.359856 0.140144 0.480871 Na\n0.640144 0.859856 0.480871 Na\n0.140144 0.640144 0.519129 Na\n0.859856 0.359856 0.519129 Na\n0.861905 0.361905 0.027844 Ca\n0.138095 0.638095 0.027844 Ca\n0.361905 0.138095 0.972156 Ca\n0.638095 0.861905 0.972156 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.648933 0.148933 0.685487 Si\n0.351067 0.851067 0.685487 Si\n0.149113 0.350887 0.801513 Si\n0.850887 0.649113 0.801513 Si\n0.649113 0.149113 0.198487 Si\n0.350887 0.850887 0.198487 Si\n0.148933 0.351067 0.314513 Si\n0.851067 0.648933 0.314513 Si\n0.500000 0.000000 0.147260 O\n0.177680 0.921433 0.103992 O\n0.421433 0.677680 0.103992 O\n0.822320 0.078567 0.103992 O\n0.578567 0.322320 0.103992 O\n0.148295 0.351705 0.146732 O\n0.851705 0.648295 0.146732 O\n0.662802 0.162802 0.357234 O\n0.337198 0.837198 0.357234 O\n0.916990 0.832422 0.386882 O\n0.667578 0.583010 0.386882 O\n0.332422 0.416990 0.386882 O\n0.083010 0.167578 0.386882 O\n0.000000 0.500000 0.357989 O\n0.500000 0.000000 0.642011 O\n0.167578 0.916990 0.613118 O\n0.416990 0.667578 0.613118 O\n0.832422 0.083010 0.613118 O\n0.583010 0.332422 0.613118 O\n0.162802 0.337198 0.642766 O\n0.837198 0.662802 0.642766 O\n0.648295 0.148295 0.853268 O\n0.351705 0.851705 0.853268 O\n0.921433 0.822320 0.896008 O\n0.677680 0.578567 0.896008 O\n0.322320 0.421433 0.896008 O\n0.078567 0.177680 0.896008 O\n0.000000 0.500000 0.852740 O\n",
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{
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"structure_string": "Na8 Co4 C4 S4 O28\n1.0\n0.150369 6.750946 5.267944\n0.150971 -6.754157 5.269108\n9.066822 -0.000477 0.030235\nNa Co C S O\n8 4 4 4 28\ndirect\n0.366894 0.864754 0.213836 Na\n0.866872 0.364206 0.212727 Na\n0.614907 0.618171 0.213158 Na\n0.114690 0.117600 0.213679 Na\n0.632575 0.134278 0.785242 Na\n0.131904 0.635898 0.787594 Na\n0.386002 0.382651 0.787709 Na\n0.884628 0.883155 0.785403 Na\n0.262498 0.512344 0.355085 Co\n0.738826 0.486287 0.644392 Co\n0.762723 0.011628 0.355503 Co\n0.237461 0.988121 0.644799 Co\n0.737726 0.988089 0.083460 C\n0.237854 0.488019 0.083217 C\n0.261901 0.011991 0.916774 C\n0.761714 0.511939 0.916541 C\n0.484955 0.235683 0.421423 S\n0.985498 0.734770 0.420971 S\n0.515091 0.764792 0.579068 S\n0.015052 0.264917 0.578671 S\n0.276518 0.026488 0.054546 O\n0.776416 0.527136 0.054261 O\n0.723112 0.973441 0.945745 O\n0.223175 0.473413 0.945425 O\n0.850015 0.098488 0.144425 O\n0.349443 0.599159 0.144021 O\n0.149851 0.901340 0.855822 O\n0.652618 0.398259 0.855996 O\n0.640479 0.892671 0.180480 O\n0.141313 0.391857 0.180141 O\n0.358884 0.107793 0.819894 O\n0.855955 0.610115 0.819376 O\n0.456295 0.706484 0.430694 O\n0.956337 0.205944 0.430526 O\n0.543271 0.294384 0.569834 O\n0.044179 0.793790 0.569131 O\n0.341988 0.093337 0.441811 O\n0.843680 0.591415 0.441662 O\n0.658185 0.907254 0.558612 O\n0.157341 0.407749 0.558153 O\n0.436418 0.365364 0.335959 O\n0.935705 0.864021 0.335929 O\n0.614818 0.186441 0.336967 O\n0.115487 0.686606 0.335744 O\n0.385604 0.814261 0.664081 O\n0.885013 0.313125 0.663910 O\n0.563836 0.634901 0.663738 O\n0.064293 0.135479 0.663867 O\n",
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},
{
"id": "mp-769565",
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"structure_string": "Na8 V4 P4 C4 O28\n1.0\n0.349834 5.317930 6.501402\n-0.349996 -5.318542 6.501931\n8.645303 -5.513353 0.000164\nNa V P C O\n8 4 4 4 28\ndirect\n0.547011 0.685570 0.083120 Na\n0.047149 0.184899 0.083457 Na\n0.935528 0.796839 0.916830 Na\n0.435002 0.297255 0.916628 Na\n0.499600 0.965379 0.275448 Na\n0.999724 0.464742 0.275460 Na\n0.215078 0.749856 0.724565 Na\n0.714985 0.249515 0.724513 Na\n0.439233 0.319615 0.337954 V\n0.069743 0.189224 0.662217 V\n0.939544 0.819461 0.337763 V\n0.569512 0.689423 0.662093 V\n0.701662 0.551650 0.425335 P\n0.201620 0.051633 0.425447 P\n0.801711 0.951601 0.574670 P\n0.301487 0.451715 0.574594 P\n0.760394 0.989399 0.066550 C\n0.260530 0.489158 0.066621 C\n0.739389 0.510338 0.933320 C\n0.239252 0.010507 0.933463 C\n0.337376 0.928508 0.070059 O\n0.837751 0.427997 0.069824 O\n0.178658 0.587358 0.930022 O\n0.677958 0.087876 0.930085 O\n0.903266 0.853235 0.116463 O\n0.403165 0.352633 0.116908 O\n0.603229 0.653219 0.883338 O\n0.102847 0.153254 0.883184 O\n0.713959 0.015957 0.171679 O\n0.213817 0.516365 0.171459 O\n0.766066 0.463830 0.828286 O\n0.266432 0.963798 0.828616 O\n0.578714 0.486088 0.320844 O\n0.079126 0.985625 0.321050 O\n0.735900 0.828848 0.679024 O\n0.235530 0.329120 0.678964 O\n0.781377 0.659626 0.323723 O\n0.281100 0.160051 0.323849 O\n0.910050 0.031019 0.676347 O\n0.409472 0.531439 0.676209 O\n0.647113 0.094918 0.436234 O\n0.147094 0.594896 0.435781 O\n0.844765 0.396994 0.563878 O\n0.344987 0.897232 0.564097 O\n0.591274 0.678127 0.471272 O\n0.091067 0.177852 0.471471 O\n0.927873 0.841314 0.528495 O\n0.427907 0.341064 0.528795 O\n",
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{
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"structure_string": "K2 V2 H2 Se4 O14\n1.0\n10.622785 0.000000 0.000000\n0.000000 4.159251 0.000000\n0.000000 0.947558 7.902465\nK V H Se O\n2 2 2 4 14\ndirect\n0.250000 0.899877 0.552877 K\n0.750000 0.100123 0.447123 K\n0.750000 0.949544 0.942571 V\n0.250000 0.050456 0.057429 V\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.988735 0.709505 0.189523 Se\n0.488735 0.290495 0.810477 Se\n0.011265 0.290495 0.810477 Se\n0.511265 0.709505 0.189523 Se\n0.750000 0.547447 0.952094 O\n0.250000 0.452553 0.047906 O\n0.882923 0.015892 0.119498 O\n0.382923 0.984108 0.880502 O\n0.117077 0.984108 0.880502 O\n0.617077 0.015892 0.119498 O\n0.120789 0.927131 0.239464 O\n0.620789 0.072869 0.760536 O\n0.879211 0.072869 0.760536 O\n0.379211 0.927131 0.239464 O\n0.926476 0.615252 0.392113 O\n0.426476 0.384748 0.607887 O\n0.073524 0.384748 0.607887 O\n0.573524 0.615252 0.392113 O\n",
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{
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"structure_string": "Li8 Mn4 C4 S4 O28\n1.0\n-0.000028 6.531608 -0.000201\n0.769238 -0.000313 9.870251\n9.258490 -0.000062 0.440409\nLi Mn C S O\n8 4 4 4 28\ndirect\n0.514585 0.105764 0.169751 Li\n0.514639 0.605826 0.169631 Li\n0.985466 0.105696 0.169801 Li\n0.985493 0.605868 0.169696 Li\n0.485444 0.394158 0.830311 Li\n0.485472 0.894273 0.830241 Li\n0.014649 0.394218 0.830265 Li\n0.014522 0.894173 0.830227 Li\n0.749697 0.876665 0.362739 Mn\n0.249960 0.123422 0.637318 Mn\n0.749908 0.376852 0.362546 Mn\n0.249956 0.623143 0.637313 Mn\n0.750079 0.365358 0.074593 C\n0.749952 0.865351 0.074776 C\n0.249974 0.134616 0.925360 C\n0.250095 0.634649 0.925314 C\n0.250046 0.381104 0.403154 S\n0.249878 0.881107 0.403338 S\n0.749888 0.118959 0.596701 S\n0.750085 0.618839 0.596808 S\n0.250044 0.148450 0.061026 O\n0.250064 0.648576 0.060959 O\n0.750050 0.351431 0.938966 O\n0.749974 0.851414 0.939193 O\n0.750095 0.484907 0.120472 O\n0.749965 0.984887 0.120695 O\n0.249947 0.015126 0.879372 O\n0.250085 0.515092 0.879435 O\n0.750072 0.258698 0.175517 O\n0.749909 0.758666 0.175717 O\n0.249947 0.241338 0.824505 O\n0.250116 0.741295 0.824404 O\n0.749904 0.076537 0.448730 O\n0.750161 0.576710 0.448734 O\n0.250056 0.423311 0.551199 O\n0.249889 0.923434 0.551287 O\n0.250008 0.228681 0.419774 O\n0.250020 0.728676 0.419978 O\n0.750023 0.271400 0.579913 O\n0.750006 0.771277 0.580318 O\n0.066748 0.433928 0.318785 O\n0.066495 0.933766 0.318956 O\n0.433396 0.433891 0.318831 O\n0.433181 0.933916 0.318895 O\n0.566535 0.066346 0.681057 O\n0.566837 0.565913 0.681147 O\n0.933167 0.066222 0.681165 O\n0.933518 0.566069 0.681087 O\n",
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}