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{
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{
"id": "mp-763767",
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"structure_string": "Fe10 P6 O26\n1.0\n6.321423 0.000000 0.000000\n0.000000 8.548209 0.000000\n0.000000 0.822765 9.813172\nFe P O\n10 6 26\ndirect\n0.999394 0.885910 0.766349 Fe\n0.250000 0.154179 0.908864 Fe\n0.250000 0.232352 0.557810 Fe\n0.250000 0.414433 0.116233 Fe\n0.500606 0.885910 0.766349 Fe\n0.499394 0.114090 0.233651 Fe\n0.750000 0.585567 0.883767 Fe\n0.750000 0.767648 0.442190 Fe\n0.750000 0.845821 0.091136 Fe\n0.000606 0.114090 0.233651 Fe\n0.250000 0.521699 0.777931 P\n0.250000 0.889910 0.480269 P\n0.250000 0.818408 0.083778 P\n0.750000 0.181592 0.916222 P\n0.750000 0.110090 0.519731 P\n0.750000 0.478301 0.222069 P\n0.046429 0.624918 0.785462 O\n0.054294 0.791712 0.461833 O\n0.047733 0.882521 0.150779 O\n0.250000 0.881094 0.929362 O\n0.250000 0.949230 0.631431 O\n0.250000 0.405056 0.910716 O\n0.250000 0.431293 0.652110 O\n0.250000 0.191569 0.111321 O\n0.250000 0.047265 0.383618 O\n0.250000 0.638046 0.100533 O\n0.445706 0.791712 0.461833 O\n0.453571 0.624918 0.785462 O\n0.452267 0.882521 0.150779 O\n0.547733 0.117479 0.849221 O\n0.546429 0.375082 0.214538 O\n0.554294 0.208288 0.538167 O\n0.750000 0.361954 0.899467 O\n0.750000 0.952735 0.616382 O\n0.750000 0.808431 0.888679 O\n0.750000 0.568707 0.347890 O\n0.750000 0.594944 0.089284 O\n0.750000 0.050770 0.368569 O\n0.750000 0.118906 0.070638 O\n0.952267 0.117479 0.849221 O\n0.945706 0.208288 0.538167 O\n0.953571 0.375082 0.214538 O\n",
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"formula_full": "Fe10 P6 O26",
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"energy": -338.09084093,
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"spacegroup": 11
},
{
"id": "mp-704577",
"created_at": "2022-09-04T14:46:53.955653Z",
"structure_string": "Na4 Co4 B24 O42\n1.0\n2.300248 11.512922 0.000000\n-2.300248 11.512922 0.000000\n0.000000 9.631926 14.341938\nNa Co B O\n4 4 24 42\ndirect\n0.695350 0.591114 0.509241 Na\n0.408886 0.304650 0.990759 Na\n0.304650 0.408886 0.490759 Na\n0.591114 0.695350 0.009241 Na\n0.542742 0.552841 0.395058 Co\n0.552841 0.542742 0.895058 Co\n0.447159 0.457258 0.104942 Co\n0.457258 0.447159 0.604942 Co\n0.129743 0.192743 0.844504 B\n0.192743 0.129743 0.344504 B\n0.116600 0.373908 0.182446 B\n0.914405 0.415467 0.706361 B\n0.731438 0.444418 0.202810 B\n0.883400 0.626092 0.817554 B\n0.268562 0.555582 0.797190 B\n0.037493 0.932970 0.827269 B\n0.444418 0.731438 0.702810 B\n0.927156 0.959279 0.492442 B\n0.085595 0.584533 0.293639 B\n0.962507 0.067030 0.172731 B\n0.870257 0.807257 0.155496 B\n0.067030 0.962507 0.672731 B\n0.932970 0.037493 0.327269 B\n0.807257 0.870257 0.655496 B\n0.040721 0.072844 0.007558 B\n0.555582 0.268562 0.297190 B\n0.072844 0.040721 0.507558 B\n0.373908 0.116600 0.682446 B\n0.959279 0.927156 0.992442 B\n0.626092 0.883400 0.317554 B\n0.584533 0.085595 0.793639 B\n0.415467 0.914405 0.206361 B\n0.969624 0.239833 0.425615 O\n0.586456 0.023097 0.621163 O\n0.680264 0.165652 0.361091 O\n0.098811 0.844712 0.406847 O\n0.745134 0.335491 0.003929 O\n0.969526 0.613999 0.723957 O\n0.030376 0.760167 0.574385 O\n0.291271 0.149963 0.145154 O\n0.844712 0.098811 0.906847 O\n0.302168 0.411460 0.332875 O\n0.413544 0.976903 0.378837 O\n0.588540 0.697832 0.167125 O\n0.780509 0.316323 0.295009 O\n0.319736 0.834348 0.638909 O\n0.121015 0.878985 0.250000 O\n0.165652 0.680264 0.861091 O\n0.335491 0.745134 0.503929 O\n0.155288 0.901189 0.093153 O\n0.023097 0.586456 0.121163 O\n0.386001 0.030474 0.776043 O\n0.219491 0.683677 0.704991 O\n0.239833 0.969624 0.925615 O\n0.636169 0.098182 0.698262 O\n0.363831 0.901818 0.301738 O\n0.149963 0.291271 0.645154 O\n0.760167 0.030376 0.074385 O\n0.901818 0.363831 0.801738 O\n0.411460 0.302168 0.832875 O\n0.613999 0.969526 0.223957 O\n0.901189 0.155288 0.593153 O\n0.976903 0.413544 0.878837 O\n0.664509 0.254866 0.496071 O\n0.697832 0.588540 0.667125 O\n0.030474 0.386001 0.276043 O\n0.316323 0.780509 0.795009 O\n0.683677 0.219491 0.204991 O\n0.708729 0.850037 0.854846 O\n0.850037 0.708729 0.354846 O\n0.834348 0.319736 0.138909 O\n0.878985 0.121015 0.750000 O\n0.098182 0.636169 0.198262 O\n0.254866 0.664509 0.996071 O\n",
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"elements": [
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"B",
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],
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"density": 2.752465189717333,
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"volume": 759.6229205413529,
"volume_molar": 6.181832637868002,
"formula_full": "Na4 Co4 B24 O42",
"formula_reduced": "Na2Co2(B4O7)3",
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"energy": -595.6869275900001,
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"spacegroup": 15
},
{
"id": "mp-1211920",
"created_at": "2022-09-04T14:41:58.940543Z",
"structure_string": "Ho4 Ni2 Ru2 O12\n1.0\n5.715106 0.000000 0.000000\n0.000000 5.279563 0.000000\n0.000000 5.297626 7.648732\nHo Ni Ru O\n4 2 2 12\ndirect\n0.423730 0.227140 0.747136 Ho\n0.576270 0.772860 0.252864 Ho\n0.923730 0.772860 0.752864 Ho\n0.076270 0.227140 0.247136 Ho\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.048182 0.372534 0.753526 O\n0.951818 0.627466 0.246474 O\n0.548182 0.627466 0.746474 O\n0.451818 0.372534 0.253526 O\n0.698383 0.883615 0.932961 O\n0.301617 0.116385 0.067039 O\n0.198383 0.116385 0.567039 O\n0.801617 0.883615 0.432961 O\n0.188817 0.745902 0.942787 O\n0.811183 0.254098 0.057213 O\n0.688817 0.254098 0.557213 O\n0.311183 0.745902 0.442787 O\n",
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"volume": 230.7871959704441,
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"formula_full": "Ho4 Ni2 Ru2 O12",
"formula_reduced": "Ho2NiRuO6",
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"spacegroup": 14
},
{
"id": "mp-1206244",
"created_at": "2022-09-04T14:39:18.961473Z",
"structure_string": "Lu2 O4\n1.0\n3.545131 0.000000 0.000000\n0.000000 4.128944 0.000000\n0.000000 1.880071 5.719473\nLu O\n2 4\ndirect\n0.250000 0.169203 0.184599 Lu\n0.750000 0.830797 0.815401 Lu\n0.250000 0.815386 0.553895 O\n0.750000 0.184614 0.446105 O\n0.250000 0.731358 0.048304 O\n0.750000 0.268642 0.951696 O\n",
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],
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"density": 8.210136637249322,
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"formula_full": "Lu2 O4",
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"updated_at": "2021-11-28T01:34:40.599000Z",
"spacegroup": 11
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{
"id": "mp-18743",
"created_at": "2022-09-04T14:39:12.456008Z",
"structure_string": "Ca2 Mn2 P4 O14\n1.0\n6.635497 0.000000 0.000000\n0.885348 6.608392 0.000000\n0.454439 2.709513 6.241492\nCa Mn P O\n2 2 4 14\ndirect\n0.857877 0.274427 0.169687 Ca\n0.142123 0.725573 0.830313 Ca\n0.650474 0.103324 0.767238 Mn\n0.349526 0.896676 0.232762 Mn\n0.145800 0.228483 0.748318 P\n0.854200 0.771517 0.251682 P\n0.630806 0.640391 0.671965 P\n0.369194 0.359609 0.328035 P\n0.773350 0.609304 0.479176 O\n0.226650 0.390696 0.520824 O\n0.980942 0.102705 0.715611 O\n0.019058 0.897295 0.284389 O\n0.582004 0.259164 0.422950 O\n0.417996 0.740836 0.577050 O\n0.369258 0.596496 0.159572 O\n0.630742 0.403504 0.840428 O\n0.930458 0.618786 0.140496 O\n0.069542 0.381214 0.859504 O\n0.674449 0.947193 0.138141 O\n0.325551 0.052807 0.861859 O\n0.266032 0.209065 0.257563 O\n0.733968 0.790935 0.742437 O\n",
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{
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"structure_string": "Ta12 Ga10\n1.0\n4.470221 -7.742649 0.000000\n4.470221 7.742649 0.000000\n0.000000 0.000000 5.471291\nTa Ga\n12 10\ndirect\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.153165 0.846835 0.250000 Ta\n0.153165 0.306330 0.250000 Ta\n0.693670 0.846835 0.250000 Ta\n0.846835 0.153165 0.750000 Ta\n0.846835 0.693670 0.750000 Ta\n0.306330 0.153165 0.750000 Ta\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.794416 0.205584 0.250000 Ga\n0.794416 0.588832 0.250000 Ga\n0.411168 0.205584 0.250000 Ga\n0.205584 0.794416 0.750000 Ga\n0.205584 0.411168 0.750000 Ga\n0.588832 0.794416 0.750000 Ga\n",
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{
"id": "mp-1016145",
"created_at": "2022-09-04T14:39:45.726535Z",
"structure_string": "Ca1 Mn3 O6\n1.0\n1.480994 6.985486 0.000000\n-1.480994 6.985486 0.000000\n0.000000 0.162498 5.726838\nCa Mn O\n1 3 6\ndirect\n0.798834 0.798834 0.917608 Ca\n0.019380 0.019380 0.055886 Mn\n0.339296 0.339296 0.424806 Mn\n0.642389 0.642389 0.536232 Mn\n0.587493 0.587493 0.905169 O\n0.419047 0.419047 0.121893 O\n0.083398 0.083398 0.381463 O\n0.896410 0.896410 0.584652 O\n0.231804 0.231804 0.665765 O\n0.767263 0.767263 0.292867 O\n",
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"volume": 118.49357958925972,
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"formula_full": "Ca1 Mn3 O6",
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"formula_anonymous": "AB3C6",
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{
"id": "mp-1182249",
"created_at": "2022-09-04T14:40:10.149123Z",
"structure_string": "Fe24 O32\n1.0\n6.077831 0.000000 0.000000\n-0.007221 6.090043 0.000000\n-0.003953 -0.042404 17.208944\nFe O\n24 32\ndirect\n0.492609 0.994866 0.814169 Fe\n0.749265 0.500145 0.376945 Fe\n0.247486 0.001890 0.624914 Fe\n0.501796 0.998792 0.315333 Fe\n0.996073 0.499385 0.062573 Fe\n0.498208 0.507937 0.686766 Fe\n0.999570 0.493049 0.563295 Fe\n0.500038 0.246027 0.502489 Fe\n0.506805 0.505233 0.186559 Fe\n0.000124 0.004599 0.437425 Fe\n0.994612 0.754216 0.746800 Fe\n0.500090 0.751101 0.501156 Fe\n0.255027 0.500537 0.376776 Fe\n0.249474 0.000648 0.124326 Fe\n0.749414 0.498822 0.873297 Fe\n0.748023 0.001195 0.625602 Fe\n0.246653 0.499124 0.873143 Fe\n0.005585 0.998598 0.934871 Fe\n0.500857 0.248404 0.999529 Fe\n0.500412 0.749836 0.000095 Fe\n0.003954 0.249880 0.249998 Fe\n0.005075 0.751063 0.250871 Fe\n0.748654 0.000019 0.124883 Fe\n0.994834 0.249279 0.749930 Fe\n0.000782 0.265553 0.369729 O\n0.998796 0.746633 0.630344 O\n0.502780 0.719030 0.377188 O\n0.993603 0.757482 0.127658 O\n0.223144 0.001809 0.247202 O\n0.229122 0.499764 0.257251 O\n0.497856 0.762983 0.622653 O\n0.757803 0.510190 0.752393 O\n0.511599 0.229499 0.115442 O\n0.268821 0.997537 0.999904 O\n0.497741 0.255727 0.619513 O\n0.738653 0.998762 0.001595 O\n0.778839 0.501072 0.258806 O\n0.001819 0.736486 0.371576 O\n0.738784 0.010865 0.497762 O\n0.240590 0.509459 0.756691 O\n0.233487 0.991324 0.751777 O\n0.777070 0.999098 0.241850 O\n0.731560 0.499251 0.998627 O\n0.500877 0.278117 0.380304 O\n0.261520 0.010451 0.497627 O\n0.009250 0.264058 0.877290 O\n0.255526 0.489338 0.494491 O\n0.513133 0.765930 0.115636 O\n0.743789 0.489618 0.494800 O\n0.990574 0.244562 0.127946 O\n0.997505 0.238874 0.627142 O\n0.487643 0.258574 0.881154 O\n0.488862 0.736956 0.882677 O\n0.266626 0.499467 0.998074 O\n0.010066 0.736947 0.872475 O\n0.757140 0.989941 0.754276 O\n",
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{
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{
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{
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"structure_string": "Fe7 O8\n1.0\n0.000000 4.337143 4.337143\n4.337143 0.000000 4.337143\n4.337143 4.337143 0.000000\nFe O\n7 8\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.250000 0.250000 0.250000 O\n0.736482 0.263518 0.263518 O\n0.263518 0.263518 0.736482 O\n0.263518 0.736482 0.263518 O\n0.736482 0.263518 0.736482 O\n0.736482 0.736482 0.263518 O\n0.263518 0.736482 0.736482 O\n0.750000 0.750000 0.750000 O\n",
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{
"id": "mp-1212565",
"created_at": "2022-09-04T14:42:58.803476Z",
"structure_string": "Na4 Ca2 Zr4 Si20 H2 O52\n1.0\n7.932407 5.212962 0.000000\n-7.932407 5.212962 0.000000\n0.000000 4.822511 18.278178\nNa Ca Zr Si H O\n4 2 4 20 2 52\ndirect\n0.036968 0.102920 0.806236 Na\n0.102920 0.036968 0.306236 Na\n0.321490 0.260478 0.983243 Na\n0.260478 0.321490 0.483243 Na\n0.496214 0.725555 0.895841 Ca\n0.725555 0.496214 0.395841 Ca\n0.106411 0.604698 0.886103 Zr\n0.604698 0.106411 0.386103 Zr\n0.146313 0.633544 0.385783 Zr\n0.633544 0.146313 0.885783 Zr\n0.394602 0.974092 0.771540 Si\n0.974092 0.394602 0.271540 Si\n0.874299 0.269106 0.001976 Si\n0.269106 0.874299 0.501976 Si\n0.822328 0.421297 0.629797 Si\n0.421297 0.822328 0.129797 Si\n0.882927 0.277295 0.492468 Si\n0.277295 0.882927 0.992468 Si\n0.930371 0.732385 0.512801 Si\n0.732385 0.930371 0.012801 Si\n0.738279 0.935093 0.508670 Si\n0.935093 0.738279 0.008670 Si\n0.975312 0.385254 0.765779 Si\n0.385254 0.975312 0.265779 Si\n0.425447 0.830848 0.631687 Si\n0.830848 0.425447 0.131687 Si\n0.321605 0.523862 0.751319 Si\n0.523862 0.321605 0.251319 Si\n0.319145 0.519504 0.251366 Si\n0.519504 0.319145 0.751366 Si\n0.593094 0.500955 0.948740 H\n0.500955 0.593094 0.448740 H\n0.887323 0.604327 0.588679 O\n0.604327 0.887323 0.088679 O\n0.269167 0.751086 0.942950 O\n0.751086 0.269167 0.442950 O\n0.826919 0.313202 0.571116 O\n0.313202 0.826919 0.071116 O\n0.436950 0.943695 0.690069 O\n0.943695 0.436950 0.190069 O\n0.141231 0.370695 0.260708 O\n0.370695 0.141231 0.760708 O\n0.795374 0.795949 0.515572 O\n0.795949 0.795374 0.015572 O\n0.976959 0.525951 0.318389 O\n0.525951 0.976959 0.818389 O\n0.298604 0.841180 0.584602 O\n0.841180 0.298604 0.084602 O\n0.603601 0.316011 0.819493 O\n0.316011 0.603601 0.319493 O\n0.597635 0.892781 0.579149 O\n0.892781 0.597635 0.079149 O\n0.885217 0.102052 0.509804 O\n0.102052 0.885217 0.009804 O\n0.935156 0.409999 0.685269 O\n0.409999 0.935156 0.185269 O\n0.857917 0.212346 0.815930 O\n0.212346 0.857917 0.315930 O\n0.952745 0.683266 0.931392 O\n0.683266 0.952745 0.431392 O\n0.150874 0.376281 0.753834 O\n0.376281 0.150874 0.253834 O\n0.046906 0.402168 0.955534 O\n0.402168 0.046906 0.455534 O\n0.883513 0.097589 0.009587 O\n0.097589 0.883513 0.509587 O\n0.735638 0.265944 0.960217 O\n0.265944 0.735638 0.460217 O\n0.368414 0.650460 0.674716 O\n0.650460 0.368414 0.174716 O\n0.657835 0.939088 0.940401 O\n0.939088 0.657835 0.440401 O\n0.358181 0.640135 0.173350 O\n0.640135 0.358181 0.673350 O\n0.508138 0.493343 0.450751 O\n0.493343 0.508138 0.950751 O\n0.315980 0.605433 0.821841 O\n0.605433 0.315980 0.321841 O\n0.998385 0.534283 0.803692 O\n0.534283 0.998385 0.303692 O\n0.447989 0.448384 0.750020 O\n0.448384 0.447989 0.250020 O\n0.060940 0.403074 0.452585 O\n0.403074 0.060940 0.952585 O\n",
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}
]
}