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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12151",
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"results": [
{
"id": "mp-1247647",
"created_at": "2022-09-04T14:45:54.383857Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O88\n1.0\n10.922030 -0.027744 -0.104645\n-0.038092 15.774318 0.003729\n-0.102557 0.001830 10.888556\nSr Ca Ti Mn O\n4 28 8 24 88\ndirect\n0.988400 0.116928 0.512058 Sr\n0.501754 0.390906 0.001790 Sr\n0.243312 0.392988 0.247518 Sr\n0.223665 0.119927 0.226380 Sr\n0.980228 0.114722 0.012966 Ca\n0.011064 0.625894 0.495720 Ca\n0.012734 0.626723 0.996548 Ca\n0.546039 0.123877 0.483962 Ca\n0.545873 0.119509 0.983836 Ca\n0.523403 0.624851 0.499918 Ca\n0.523205 0.624828 0.001344 Ca\n0.497836 0.394452 0.504358 Ca\n0.498984 0.852764 0.997507 Ca\n0.497584 0.854122 0.498168 Ca\n0.965193 0.394381 0.000291 Ca\n0.961997 0.393136 0.498612 Ca\n0.966310 0.863213 0.007724 Ca\n0.965976 0.863820 0.509317 Ca\n0.236092 0.397683 0.736223 Ca\n0.231270 0.855642 0.259968 Ca\n0.231443 0.858387 0.758163 Ca\n0.736282 0.398906 0.256647 Ca\n0.730591 0.392621 0.751870 Ca\n0.727556 0.859221 0.247602 Ca\n0.728961 0.858949 0.747618 Ca\n0.223583 0.113854 0.736641 Ca\n0.269086 0.628309 0.258913 Ca\n0.270387 0.628716 0.759145 Ca\n0.770376 0.118079 0.247976 Ca\n0.776527 0.119862 0.754837 Ca\n0.768121 0.625138 0.253823 Ca\n0.769544 0.625302 0.756998 Ca\n0.988283 0.985265 0.260961 Ti\n0.988998 0.986532 0.761041 Ti\n0.233744 0.986447 0.007698 Ti\n0.232753 0.990973 0.513630 Ti\n0.264383 0.235043 0.932872 Ti\n0.271102 0.232840 0.450639 Ti\n0.974578 0.258681 0.271131 Ti\n0.986556 0.258777 0.774919 Ti\n0.003133 0.505417 0.246866 Mn\n0.002521 0.503817 0.748028 Mn\n0.502936 0.988788 0.229557 Mn\n0.505775 0.988275 0.735098 Mn\n0.498787 0.507405 0.252384 Mn\n0.496749 0.507307 0.750683 Mn\n0.249941 0.512073 0.000286 Mn\n0.248255 0.513235 0.504062 Mn\n0.745588 0.993560 0.993776 Mn\n0.739992 0.995077 0.492900 Mn\n0.750584 0.505756 0.001174 Mn\n0.749017 0.506446 0.504842 Mn\n0.250234 0.747673 0.007904 Mn\n0.249010 0.749402 0.507404 Mn\n0.748088 0.251643 0.005687 Mn\n0.744538 0.252594 0.507014 Mn\n0.751453 0.745328 0.000889 Mn\n0.750181 0.746156 0.500407 Mn\n0.000663 0.746680 0.250813 Mn\n0.001778 0.745950 0.750642 Mn\n0.522435 0.258446 0.254012 Mn\n0.515490 0.256476 0.752206 Mn\n0.498644 0.745455 0.254037 Mn\n0.498931 0.745493 0.753512 Mn\n0.107764 0.778282 0.110162 O\n0.110278 0.778501 0.607171 O\n0.586415 0.246833 0.087490 O\n0.584759 0.256200 0.584881 O\n0.609849 0.761812 0.112962 O\n0.611777 0.761224 0.610991 O\n0.397502 0.191013 0.354641 O\n0.396483 0.182076 0.854590 O\n0.395880 0.729597 0.401333 O\n0.393083 0.728699 0.904616 O\n0.905291 0.247924 0.419991 O\n0.918536 0.245128 0.925990 O\n0.897527 0.730794 0.393178 O\n0.894174 0.730972 0.896253 O\n0.156905 0.250540 0.328232 O\n0.173475 0.255922 0.790226 O\n0.149413 0.735804 0.354321 O\n0.148671 0.735125 0.855483 O\n0.661292 0.223085 0.356096 O\n0.664073 0.226884 0.853099 O\n0.644450 0.726790 0.357024 O\n0.644503 0.726773 0.859818 O\n0.355850 0.769650 0.149345 O\n0.355653 0.770705 0.646756 O\n0.843117 0.272068 0.161607 O\n0.859621 0.270497 0.660708 O\n0.859281 0.771308 0.144821 O\n0.860754 0.770341 0.643715 O\n0.361779 0.492423 0.137288 O\n0.355170 0.492265 0.642687 O\n0.364693 0.027565 0.108956 O\n0.354265 0.016619 0.637156 O\n0.862971 0.483941 0.141305 O\n0.859260 0.479814 0.643416 O\n0.858304 0.977210 0.143759 O\n0.857759 0.981687 0.646609 O\n0.146236 0.015235 0.364511 O\n0.158902 0.008808 0.857747 O\n0.145818 0.519744 0.354358 O\n0.151750 0.516683 0.848869 O\n0.631287 0.029986 0.346932 O\n0.640070 0.025788 0.847770 O\n0.641808 0.523950 0.363063 O\n0.641722 0.520651 0.857587 O\n0.388898 0.516207 0.399409 O\n0.393351 0.521061 0.894398 O\n0.884880 0.011634 0.389293 O\n0.893611 0.011074 0.896254 O\n0.889257 0.515819 0.394484 O\n0.897888 0.518599 0.889911 O\n0.111681 0.478703 0.098202 O\n0.108146 0.475011 0.600892 O\n0.108433 0.981197 0.115132 O\n0.104775 0.977839 0.613612 O\n0.616666 0.494427 0.120209 O\n0.608697 0.489592 0.614275 O\n0.602369 0.982728 0.082212 O\n0.595388 0.985655 0.580867 O\n0.007834 0.375238 0.278097 O\n0.012634 0.376958 0.787596 O\n0.007951 0.873857 0.295225 O\n0.007769 0.875052 0.794868 O\n0.500337 0.381960 0.279244 O\n0.493839 0.381084 0.771451 O\n0.504270 0.868513 0.283578 O\n0.505794 0.867637 0.784580 O\n0.484187 0.627098 0.215483 O\n0.486043 0.626483 0.712853 O\n0.991003 0.135897 0.226827 O\n0.001933 0.131981 0.740370 O\n0.993011 0.628796 0.212392 O\n0.993706 0.622566 0.711440 O\n0.186437 0.151939 0.013882 O\n0.217874 0.140503 0.534431 O\n0.228663 0.633203 0.043477 O\n0.228698 0.633755 0.543051 O\n0.758501 0.120096 0.032707 O\n0.752562 0.127726 0.540656 O\n0.750036 0.626341 0.037968 O\n0.750233 0.625110 0.541321 O\n0.300222 0.330642 0.529584 O\n0.290660 0.327866 0.022714 O\n0.279804 0.884871 0.469418 O\n0.277924 0.878929 0.973875 O\n0.743035 0.378437 0.472845 O\n0.746980 0.380450 0.970241 O\n0.748048 0.869422 0.463755 O\n0.749766 0.870129 0.961644 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.056276214046261,
"density_atomic": 0.08103286852201667,
"volume": 1875.7820471171092,
"volume_molar": 7.431726001855385,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O88",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1203.6212502,
"energy_per_atom": -7.918560856578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1103.1332502,
"band_gap": 0.0731999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0003902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.279000Z",
"spacegroup": 1
},
{
"id": "mp-757563",
"created_at": "2022-09-04T14:48:30.915725Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.997003 -8.655064 0.000000\n4.997003 8.655064 0.000000\n0.000000 0.000000 22.713206\nLi Co P O\n24 24 24 96\ndirect\n0.007742 0.947722 0.418730 Li\n0.062131 0.561701 0.916984 Li\n0.061252 0.515475 0.256377 Li\n0.024427 0.480806 0.587190 Li\n0.456379 0.975573 0.920524 Li\n0.454224 0.938748 0.589711 Li\n0.052278 0.060019 0.085396 Li\n0.499570 0.937869 0.250317 Li\n0.060019 0.007742 0.252063 Li\n0.438299 0.500430 0.583650 Li\n0.484525 0.545776 0.923044 Li\n0.519194 0.543621 0.253857 Li\n0.480806 0.456379 0.753857 Li\n0.515475 0.454224 0.423044 Li\n0.561701 0.499570 0.083650 Li\n0.939981 0.992258 0.752063 Li\n0.500430 0.062131 0.750317 Li\n0.947722 0.939981 0.585396 Li\n0.545776 0.061252 0.089711 Li\n0.543621 0.024427 0.420524 Li\n0.975573 0.519194 0.087190 Li\n0.938748 0.484525 0.756377 Li\n0.937869 0.438299 0.416984 Li\n0.992258 0.052278 0.918730 Li\n0.146937 0.834324 0.679483 Co\n0.189385 0.884968 0.010692 Co\n0.176723 0.789331 0.375952 Co\n0.115032 0.304417 0.677358 Co\n0.329734 0.673305 0.820013 Co\n0.326695 0.656429 0.486680 Co\n0.343571 0.670266 0.153347 Co\n0.165676 0.312613 0.346150 Co\n0.210669 0.387392 0.042618 Co\n0.612608 0.823277 0.709285 Co\n0.304417 0.189385 0.844025 Co\n0.312613 0.146937 0.512816 Co\n0.687387 0.853063 0.012816 Co\n0.695583 0.810615 0.344025 Co\n0.387392 0.176723 0.209285 Co\n0.789331 0.612608 0.542618 Co\n0.834324 0.687387 0.846150 Co\n0.656429 0.329734 0.653347 Co\n0.673305 0.343571 0.986680 Co\n0.670266 0.326695 0.320013 Co\n0.884968 0.695583 0.177358 Co\n0.823277 0.210669 0.875952 Co\n0.810615 0.115032 0.510692 Co\n0.853063 0.165676 0.179483 Co\n0.171931 0.856274 0.813047 P\n0.131956 0.778922 0.509032 P\n0.217977 0.881357 0.146335 P\n0.118643 0.336620 0.813002 P\n0.328208 0.687397 0.009593 P\n0.143726 0.315657 0.479714 P\n0.312603 0.640811 0.676260 P\n0.359189 0.671792 0.342927 P\n0.221078 0.353034 0.175699 P\n0.646966 0.868044 0.842366 P\n0.336620 0.217977 0.979669 P\n0.315657 0.171931 0.646380 P\n0.684343 0.828069 0.146380 P\n0.663380 0.782023 0.479669 P\n0.353034 0.131956 0.342366 P\n0.778922 0.646966 0.675699 P\n0.640811 0.328208 0.842927 P\n0.687397 0.359189 0.176260 P\n0.856274 0.684343 0.979714 P\n0.671792 0.312603 0.509593 P\n0.881357 0.663380 0.313002 P\n0.782023 0.118643 0.646335 P\n0.868044 0.221078 0.009032 P\n0.828069 0.143726 0.313047 P\n0.015524 0.707311 0.798514 O\n0.134372 0.973975 0.842769 O\n0.012392 0.678726 0.556975 O\n0.132996 0.933794 0.498352 O\n0.180528 0.990300 0.183037 O\n0.066208 0.728052 0.131939 O\n0.084258 0.680075 0.451584 O\n0.260565 0.923337 0.754138 O\n0.293504 0.961077 0.087111 O\n0.157364 0.640281 0.674313 O\n0.206175 0.709675 0.975629 O\n0.277045 0.823874 0.854125 O\n0.208748 0.656572 0.316658 O\n0.295199 0.812814 0.528361 O\n0.038923 0.332427 0.753777 O\n0.334759 0.852865 0.181663 O\n0.147135 0.481894 0.848330 O\n0.009700 0.190228 0.849704 O\n0.076663 0.337229 0.420805 O\n0.026025 0.160397 0.509435 O\n0.261929 0.630663 0.072644 O\n0.066206 0.199202 0.165018 O\n0.176126 0.453171 0.520792 O\n0.187186 0.482385 0.195028 O\n0.368734 0.738071 0.405978 O\n0.290325 0.496501 0.642295 O\n0.369337 0.631266 0.739311 O\n0.343428 0.552176 0.983324 O\n0.447824 0.791252 0.649991 O\n0.482916 0.842636 0.007646 O\n0.359719 0.517084 0.340980 O\n0.160397 0.134372 0.676102 O\n0.190228 0.180528 0.016371 O\n0.271948 0.338156 0.798606 O\n0.319925 0.404183 0.118251 O\n0.503499 0.793825 0.308962 O\n0.199202 0.132996 0.331685 O\n0.292689 0.308213 0.465181 O\n0.321274 0.333666 0.223642 O\n0.517615 0.704801 0.861694 O\n0.595817 0.915742 0.784917 O\n0.546829 0.722955 0.187459 O\n0.332427 0.293504 0.920444 O\n0.666334 0.987608 0.890308 O\n0.518106 0.665241 0.514997 O\n0.337229 0.260565 0.587471 O\n0.661844 0.933792 0.465272 O\n0.691787 0.984476 0.131847 O\n0.308213 0.015524 0.631847 O\n0.338156 0.066208 0.965272 O\n0.662771 0.739435 0.087471 O\n0.481894 0.334759 0.014997 O\n0.333666 0.012392 0.390308 O\n0.667573 0.706496 0.420444 O\n0.453171 0.277045 0.687459 O\n0.404183 0.084258 0.284917 O\n0.482385 0.295199 0.361694 O\n0.678726 0.666334 0.723642 O\n0.707311 0.691787 0.965181 O\n0.800798 0.867004 0.831685 O\n0.496501 0.206175 0.808962 O\n0.680075 0.595817 0.618251 O\n0.728052 0.661844 0.298606 O\n0.809772 0.819472 0.516371 O\n0.839603 0.865628 0.176102 O\n0.640281 0.482916 0.840980 O\n0.517084 0.157364 0.507646 O\n0.552176 0.208748 0.149991 O\n0.656572 0.447824 0.483324 O\n0.630663 0.368734 0.239311 O\n0.709675 0.503499 0.142295 O\n0.631266 0.261929 0.905978 O\n0.812814 0.517615 0.695028 O\n0.823874 0.546829 0.020792 O\n0.933794 0.800798 0.665018 O\n0.738071 0.369337 0.572644 O\n0.973975 0.839603 0.009435 O\n0.923337 0.662771 0.920805 O\n0.990300 0.809772 0.349704 O\n0.852865 0.518106 0.348330 O\n0.665241 0.147135 0.681663 O\n0.961077 0.667573 0.253777 O\n0.704801 0.187186 0.028361 O\n0.791252 0.343428 0.816658 O\n0.722955 0.176126 0.354125 O\n0.793825 0.290325 0.475629 O\n0.842636 0.359719 0.174313 O\n0.706496 0.038923 0.587111 O\n0.739435 0.076663 0.254138 O\n0.915742 0.319925 0.951584 O\n0.933792 0.271948 0.631939 O\n0.819472 0.009700 0.683037 O\n0.867004 0.066206 0.998352 O\n0.987608 0.321274 0.056975 O\n0.865628 0.026025 0.342769 O\n0.984476 0.292689 0.298514 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.2627295695369845,
"density_atomic": 0.08551079664232972,
"volume": 1964.6641897478983,
"volume_molar": 7.042550176662615,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1203.82158164,
"energy_per_atom": -7.165604652619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.55758164,
"band_gap": 2.9125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0558293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.278000Z",
"spacegroup": 170
},
{
"id": "mp-600072",
"created_at": "2022-09-04T14:46:54.097160Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 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O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
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"elements": [
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"Al",
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],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
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"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
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},
{
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"updated_at": "2021-11-28T01:36:20.395000Z",
"spacegroup": 148
},
{
"id": "mp-600060",
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"elements": [
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"updated_at": "2021-11-28T01:35:15.929000Z",
"spacegroup": 44
},
{
"id": "mp-644923",
"created_at": "2022-09-04T14:43:39.729896Z",
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],
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{
"id": "mp-554682",
"created_at": "2022-09-04T14:42:55.120108Z",
"structure_string": "Si48 O96\n1.0\n-10.192505 10.192505 6.807226\n10.192505 -10.192505 6.807226\n10.192505 10.192505 -6.807226\nSi O\n48 96\ndirect\n0.708017 0.938403 0.618407 Si\n0.061597 0.680004 0.769615 Si\n0.572183 0.424294 0.699401 Si\n0.923903 0.689398 0.614592 Si\n0.739643 0.435464 0.455493 Si\n0.129501 0.664327 0.093331 Si\n0.589676 0.675264 0.527668 Si\n0.587691 0.439492 0.302814 Si\n0.570996 0.036170 0.906669 Si\n0.560508 0.863323 0.148199 Si\n0.564536 0.020029 0.304179 Si\n0.715123 0.412309 0.851801 Si\n0.937992 0.410324 0.085587 Si\n0.571887 0.269415 0.545069 Si\n0.321561 0.329454 0.621938 Si\n0.136677 0.284877 0.697186 Si\n0.690690 0.076097 0.765496 Si\n0.949359 0.260804 0.932427 Si\n0.310602 0.925194 0.234504 Si\n0.910389 0.291983 0.230385 Si\n0.724346 0.026819 0.454931 Si\n0.927462 0.927627 0.846065 Si\n0.319996 0.089611 0.381593 Si\n0.575706 0.275106 0.147889 Si\n0.964109 0.028615 0.693385 Si\n0.335230 0.270724 0.306615 Si\n0.324736 0.852404 0.914413 Si\n0.739196 0.671623 0.688555 Si\n0.335673 0.429004 0.465174 Si\n0.707517 0.699624 0.378062 Si\n0.973181 0.428113 0.697527 Si\n0.724894 0.872783 0.300599 Si\n0.072373 0.918438 0.999835 Si\n0.670546 0.292483 0.992107 Si\n0.730585 0.275654 0.302473 Si\n0.729276 0.035891 0.064505 Si\n0.081562 0.081397 0.153935 Si\n0.979971 0.284150 0.544507 Si\n0.074806 0.309310 0.385408 Si\n0.983068 0.050641 0.311445 Si\n0.971385 0.664770 0.935495 Si\n0.328377 0.016932 0.067573 Si\n0.963830 0.870499 0.534826 Si\n0.300376 0.678439 0.007893 Si\n0.127217 0.427817 0.852111 Si\n0.715850 0.260357 0.695821 Si\n0.918603 0.072538 0.000165 Si\n0.147596 0.062008 0.472332 Si\n0.858793 0.566040 0.531751 O\n0.167485 0.383747 0.784325 O\n0.326771 0.979800 0.155714 O\n0.828943 0.673229 0.653029 O\n0.688377 0.755380 0.310273 O\n0.653165 0.572397 0.312247 O\n0.599422 0.383160 0.215675 O\n0.635831 0.921551 0.086084 O\n0.590532 0.152384 0.936220 O\n0.207093 0.982718 0.016680 O\n0.042394 0.440206 0.794769 O\n0.331069 0.338545 0.392639 O\n0.220322 0.201240 0.212700 O\n0.447349 0.565154 0.483870 O\n0.953758 0.378457 0.174587 O\n0.798760 0.011460 0.019082 O\n0.078449 0.164533 0.714280 O\n0.217810 0.404256 0.423034 O\n0.672958 0.141207 0.707247 O\n0.661455 0.054094 0.992524 O\n0.886741 0.976371 0.909415 O\n0.220829 0.046242 0.424699 O\n0.638401 0.683519 0.445943 O\n0.030183 0.725884 0.698401 O\n0.956130 0.352329 0.005103 O\n0.056075 0.332600 0.897539 O\n0.433960 0.965711 0.292753 O\n0.558425 0.956411 0.207630 O\n0.237576 0.192459 0.554057 O\n0.847616 0.783836 0.438148 O\n0.668219 0.969817 0.695701 O\n0.023629 0.933044 0.910371 O\n0.205224 0.782190 0.186445 O\n0.034289 0.327042 0.468249 O\n0.616840 0.832515 0.216262 O\n0.621543 0.796130 0.575301 O\n0.845660 0.005515 0.667232 O\n0.616253 0.400578 0.783738 O\n0.667400 0.564939 0.723476 O\n0.427603 0.739850 0.080768 O\n0.988540 0.007622 0.787300 O\n0.061570 0.668931 0.007476 O\n0.647671 0.652774 0.603800 O\n0.003335 0.391505 0.614152 O\n0.435061 0.158536 0.102461 O\n0.809587 0.792907 0.775626 O\n0.841464 0.943925 0.276524 O\n0.824086 0.171057 0.844286 O\n0.610817 0.996665 0.388170 O\n0.081284 0.963479 0.516130 O\n0.020200 0.175914 0.346971 O\n0.043589 0.251220 0.602015 O\n0.748780 0.350795 0.792370 O\n0.015786 0.554420 0.709821 O\n0.838792 0.168126 0.494346 O\n0.694035 0.984214 0.538634 O\n0.216164 0.654312 0.063780 O\n0.608495 0.222648 0.611830 O\n0.347226 0.951027 0.994897 O\n0.649205 0.441575 0.397985 O\n0.445107 0.378105 0.689727 O\n0.036521 0.552651 0.117805 O\n0.992378 0.779678 0.980918 O\n0.994485 0.661717 0.840145 O\n0.022673 0.113259 0.089629 O\n0.645437 0.247625 0.205231 O\n0.659082 0.346835 0.919232 O\n0.835467 0.549747 0.913916 O\n0.655554 0.161208 0.329334 O\n0.316481 0.762424 0.954883 O\n0.274116 0.972518 0.304299 O\n0.807541 0.361599 0.045117 O\n0.203870 0.779171 0.825413 O\n0.017282 0.033961 0.224374 O\n0.966039 0.190413 0.983320 O\n0.831874 0.326220 0.670666 O\n0.777352 0.389183 0.385848 O\n0.027482 0.331781 0.301599 O\n0.821572 0.154340 0.159855 O\n0.673780 0.344446 0.505654 O\n0.260150 0.340918 0.687753 O\n0.445580 0.155401 0.461366 O\n0.752375 0.957606 0.397812 O\n0.066956 0.977327 0.090585 O\n0.345688 0.409468 0.561852 O\n0.945906 0.938430 0.607361 O\n0.338283 0.178428 0.332768 O\n0.595744 0.018778 0.813555 O\n0.048973 0.043870 0.396200 O\n0.434846 0.918716 0.882195 O\n0.981222 0.794776 0.576966 O\n0.559794 0.354563 0.602188 O\n0.844599 0.305965 0.290179 O\n0.621895 0.311623 0.067002 O\n0.244620 0.554893 0.932998 O\n0.450253 0.364169 0.285720 O\n",
"nsites": 144,
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"elements": [
"Si",
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],
"chemical_system": "O-Si",
"density": 1.6930091824691085,
"density_atomic": 0.05090617486593764,
"volume": 2828.733456780571,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:35:57.830000Z",
"spacegroup": 82
},
{
"id": "mp-1218809",
"created_at": "2022-09-04T14:42:26.999846Z",
"structure_string": "Sr3 Ca1 Zr16 P24 O96\n1.0\n-4.467113 -7.737267 -0.000000\n4.467113 -7.737267 -0.000000\n-0.000000 -5.158178 30.987915\nSr Ca Zr P O\n3 1 16 24 96\ndirect\n0.250015 0.250015 0.249955 Sr\n0.500000 0.500000 0.500000 Sr\n0.749985 0.749985 0.750045 Sr\n0.000000 0.000000 -0.000000 Ca\n0.660130 0.660130 0.019609 Zr\n0.910157 0.910157 0.269529 Zr\n0.160151 0.160151 0.519547 Zr\n0.410145 0.410145 0.769566 Zr\n0.589855 0.589855 0.230434 Zr\n0.839849 0.839849 0.480453 Zr\n0.089843 0.089843 0.730471 Zr\n0.339870 0.339870 0.980391 Zr\n0.287546 0.287545 0.137362 Zr\n0.537415 0.537414 0.387757 Zr\n0.787415 0.787414 0.637757 Zr\n0.037195 0.037194 0.888416 Zr\n0.962805 0.962806 0.111584 Zr\n0.212585 0.212586 0.362243 Zr\n0.462585 0.462586 0.612242 Zr\n0.712455 0.712455 0.862638 Zr\n0.029343 0.303930 0.060359 P\n0.279259 0.555001 0.310841 P\n0.529251 0.805007 0.560843 P\n0.779431 0.054811 0.810952 P\n0.303930 0.606369 0.060359 P\n0.555001 0.854899 0.310841 P\n0.805007 0.104899 0.560843 P\n0.054811 0.354805 0.810952 P\n0.606369 0.029343 0.060359 P\n0.854899 0.279259 0.310841 P\n0.104899 0.529251 0.560843 P\n0.354805 0.779431 0.810952 P\n0.220569 0.945189 0.189048 P\n0.470749 0.194993 0.439157 P\n0.720741 0.444999 0.689159 P\n0.970657 0.696070 0.939641 P\n0.945189 0.645195 0.189048 P\n0.194993 0.895101 0.439157 P\n0.444999 0.145101 0.689159 P\n0.696070 0.393631 0.939641 P\n0.645195 0.220569 0.189048 P\n0.895101 0.470749 0.439157 P\n0.145101 0.720741 0.689159 P\n0.393631 0.970657 0.939641 P\n0.713084 0.091518 0.228811 O\n0.963059 0.341513 0.478871 O\n0.213086 0.591479 0.728878 O\n0.464232 0.840855 0.979019 O\n0.091518 0.966587 0.228811 O\n0.341513 0.216558 0.478871 O\n0.591479 0.466557 0.728878 O\n0.840855 0.715894 0.979019 O\n0.966587 0.713084 0.228811 O\n0.216558 0.963059 0.478871 O\n0.466557 0.213086 0.728878 O\n0.715894 0.464232 0.979019 O\n0.535768 0.159145 0.020981 O\n0.786914 0.408521 0.271122 O\n0.036941 0.658487 0.521129 O\n0.286916 0.908482 0.771189 O\n0.159145 0.284106 0.020981 O\n0.408521 0.533443 0.271122 O\n0.658487 0.783442 0.521129 O\n0.908482 0.033413 0.771189 O\n0.284106 0.535768 0.020981 O\n0.533443 0.786914 0.271122 O\n0.783442 0.036941 0.521129 O\n0.033413 0.286916 0.771189 O\n0.607059 0.859528 0.056430 O\n0.856188 0.109420 0.306344 O\n0.106171 0.359418 0.556353 O\n0.356102 0.609574 0.806379 O\n0.859528 0.476983 0.056430 O\n0.109420 0.728047 0.306344 O\n0.359418 0.978057 0.556353 O\n0.609574 0.227946 0.806379 O\n0.476983 0.607059 0.056430 O\n0.728047 0.856188 0.306344 O\n0.978057 0.106171 0.556353 O\n0.227946 0.356102 0.806379 O\n0.643898 0.390426 0.193621 O\n0.893829 0.640582 0.443647 O\n0.143812 0.890580 0.693656 O\n0.392941 0.140472 0.943570 O\n0.390426 0.772054 0.193621 O\n0.640582 0.021943 0.443647 O\n0.890580 0.271953 0.693656 O\n0.140472 0.523017 0.943570 O\n0.772054 0.643898 0.193621 O\n0.021943 0.893829 0.443647 O\n0.271953 0.143812 0.693656 O\n0.523017 0.392941 0.943570 O\n0.261957 0.097113 0.185013 O\n0.512104 0.346989 0.435135 O\n0.762046 0.597016 0.685133 O\n0.010925 0.848897 0.937058 O\n0.097113 0.455917 0.185013 O\n0.346989 0.705772 0.435135 O\n0.597016 0.955805 0.685133 O\n0.848897 0.203120 0.937058 O\n0.455917 0.261957 0.185013 O\n0.705772 0.512104 0.435135 O\n0.955805 0.762046 0.685133 O\n0.203120 0.010925 0.937058 O\n0.989075 0.151103 0.062942 O\n0.237954 0.402984 0.314867 O\n0.487896 0.653011 0.564865 O\n0.738043 0.902887 0.814987 O\n0.151103 0.796880 0.062942 O\n0.402984 0.044195 0.314867 O\n0.653011 0.294228 0.564865 O\n0.902887 0.544083 0.814987 O\n0.796880 0.989075 0.062942 O\n0.044195 0.237954 0.314867 O\n0.294228 0.487896 0.564865 O\n0.544083 0.738043 0.814987 O\n0.107747 0.294735 0.102197 O\n0.358068 0.546835 0.352374 O\n0.608063 0.796821 0.602375 O\n0.858500 0.046866 0.852554 O\n0.294735 0.495321 0.102197 O\n0.546835 0.742724 0.352374 O\n0.796821 0.992742 0.602375 O\n0.046866 0.242080 0.852554 O\n0.495321 0.107747 0.102197 O\n0.742724 0.358068 0.352374 O\n0.992742 0.608063 0.602375 O\n0.242080 0.858500 0.852554 O\n0.141500 0.953134 0.147446 O\n0.391937 0.203179 0.397625 O\n0.641932 0.453165 0.647626 O\n0.892253 0.705265 0.897803 O\n0.953134 0.757920 0.147446 O\n0.203179 0.007258 0.397625 O\n0.453165 0.257276 0.647626 O\n0.705265 0.504679 0.897803 O\n0.757920 0.141500 0.147446 O\n0.007258 0.391937 0.397625 O\n0.257276 0.641932 0.647626 O\n0.504679 0.892253 0.897803 O\n",
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"elements": [
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"Zr",
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],
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"density_atomic": 0.06535685740791292,
"volume": 2142.0858583547783,
"volume_molar": 9.214244685012785,
"formula_full": "Sr3 Ca1 Zr16 P24 O96",
"formula_reduced": "Sr3CaZr16(PO4)24",
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"energy": -1204.41619253,
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"updated_at": "2021-11-28T01:35:48.266000Z",
"spacegroup": 148
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
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"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-558947",
"created_at": "2022-09-04T14:43:50.203472Z",
"structure_string": "Si48 O96\n1.0\n19.607762 0.000000 0.000000\n0.000000 19.607762 0.000000\n0.000000 0.000000 7.496450\nSi O\n48 96\ndirect\n0.244387 0.143267 0.406719 Si\n0.419076 0.691940 0.039211 Si\n0.191940 0.080924 0.039211 Si\n0.143267 0.244387 0.593281 Si\n0.691940 0.419076 0.960789 Si\n0.856733 0.755613 0.593281 Si\n0.744387 0.356733 0.593281 Si\n0.920249 0.692390 0.249372 Si\n0.807610 0.420249 0.249372 Si\n0.643267 0.744387 0.406719 Si\n0.079751 0.692390 0.249372 Si\n0.192390 0.579751 0.249372 Si\n0.080924 0.808060 0.960789 Si\n0.579751 0.192390 0.750628 Si\n0.420249 0.192390 0.750628 Si\n0.255613 0.643267 0.593281 Si\n0.579751 0.807610 0.750628 Si\n0.755613 0.856733 0.406719 Si\n0.356733 0.744387 0.406719 Si\n0.080924 0.191940 0.960789 Si\n0.808060 0.919076 0.039211 Si\n0.356733 0.255613 0.406719 Si\n0.307610 0.079751 0.750628 Si\n0.420249 0.807610 0.750628 Si\n0.308060 0.580924 0.960789 Si\n0.755613 0.143267 0.406719 Si\n0.643267 0.255613 0.406719 Si\n0.580924 0.308060 0.039211 Si\n0.919076 0.808060 0.960789 Si\n0.744387 0.643267 0.593281 Si\n0.244387 0.856733 0.406719 Si\n0.419076 0.308060 0.039211 Si\n0.307610 0.920249 0.750628 Si\n0.692390 0.079751 0.750628 Si\n0.580924 0.691940 0.039211 Si\n0.308060 0.419076 0.960789 Si\n0.919076 0.191940 0.960789 Si\n0.807610 0.579751 0.249372 Si\n0.808060 0.080924 0.039211 Si\n0.143267 0.755613 0.593281 Si\n0.691940 0.580924 0.960789 Si\n0.920249 0.307610 0.249372 Si\n0.255613 0.356733 0.593281 Si\n0.192390 0.420249 0.249372 Si\n0.692390 0.920249 0.750628 Si\n0.856733 0.244387 0.593281 Si\n0.079751 0.307610 0.249372 Si\n0.191940 0.919076 0.039211 Si\n0.121506 0.878494 0.000000 O\n0.121506 0.121506 0.000000 O\n0.000000 0.673361 0.222443 O\n0.897168 0.248359 0.109620 O\n0.702368 0.797632 0.342460 O\n0.322066 0.677934 0.500000 O\n0.751641 0.897168 0.890380 O\n0.251641 0.397168 0.109620 O\n0.718968 0.907988 0.547328 O\n0.602832 0.251641 0.890380 O\n0.901072 0.220662 0.763648 O\n0.124282 0.375718 0.211106 O\n0.748359 0.602832 0.109620 O\n0.407988 0.781032 0.547328 O\n0.500000 0.173361 0.777557 O\n0.748359 0.397168 0.109620 O\n0.297632 0.797632 0.342460 O\n0.500000 0.826639 0.777557 O\n0.676227 0.500000 0.972481 O\n0.500000 0.676227 0.027519 O\n0.401072 0.720662 0.236352 O\n0.677934 0.677934 0.500000 O\n0.822066 0.177934 0.500000 O\n0.592012 0.781032 0.547328 O\n0.220662 0.901072 0.236352 O\n0.624282 0.875718 0.788894 O\n0.092012 0.281032 0.452672 O\n0.102832 0.751641 0.109620 O\n0.092012 0.718968 0.452672 O\n0.176227 0.000000 0.027519 O\n0.878494 0.878494 0.000000 O\n0.592012 0.218968 0.547328 O\n0.248359 0.102832 0.890380 O\n0.000000 0.176227 0.972481 O\n0.000000 0.326639 0.222443 O\n0.779338 0.901072 0.236352 O\n0.202368 0.297632 0.657540 O\n0.677934 0.322066 0.500000 O\n0.875718 0.624282 0.211106 O\n0.281032 0.092012 0.547328 O\n0.378494 0.378494 0.000000 O\n0.375718 0.124282 0.788894 O\n0.907988 0.718968 0.452672 O\n0.397168 0.748359 0.890380 O\n0.098928 0.220662 0.763648 O\n0.702368 0.202368 0.342460 O\n0.751641 0.102832 0.890380 O\n0.624282 0.124282 0.788894 O\n0.822066 0.822066 0.500000 O\n0.397168 0.251641 0.890380 O\n0.826639 0.500000 0.222443 O\n0.797632 0.702368 0.657540 O\n0.823773 0.000000 0.027519 O\n0.248359 0.897168 0.890380 O\n0.897168 0.751641 0.109620 O\n0.322066 0.322066 0.500000 O\n0.378494 0.621506 0.000000 O\n0.281032 0.907988 0.547328 O\n0.720662 0.401072 0.763648 O\n0.173361 0.500000 0.222443 O\n0.297632 0.202368 0.342460 O\n0.279338 0.598928 0.763648 O\n0.673361 0.000000 0.777557 O\n0.621506 0.621506 0.000000 O\n0.000000 0.823773 0.972481 O\n0.720662 0.598928 0.763648 O\n0.251641 0.602832 0.109620 O\n0.218968 0.592012 0.452672 O\n0.779338 0.098928 0.236352 O\n0.598928 0.720662 0.236352 O\n0.218968 0.407988 0.452672 O\n0.500000 0.323773 0.027519 O\n0.098928 0.779338 0.763648 O\n0.875718 0.375718 0.211106 O\n0.598928 0.279338 0.236352 O\n0.901072 0.779338 0.763648 O\n0.102832 0.248359 0.109620 O\n0.177934 0.177934 0.500000 O\n0.279338 0.401072 0.763648 O\n0.220662 0.098928 0.236352 O\n0.878494 0.121506 0.000000 O\n0.323773 0.500000 0.972481 O\n0.907988 0.281032 0.452672 O\n0.621506 0.378494 0.000000 O\n0.781032 0.592012 0.452672 O\n0.797632 0.297632 0.657540 O\n0.326639 0.000000 0.777557 O\n0.375718 0.875718 0.788894 O\n0.718968 0.092012 0.547328 O\n0.401072 0.279338 0.236352 O\n0.177934 0.822066 0.500000 O\n0.407988 0.218968 0.547328 O\n0.602832 0.748359 0.890380 O\n0.781032 0.407988 0.452672 O\n0.124282 0.624282 0.211106 O\n0.202368 0.702368 0.657540 O\n",
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],
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"density": 1.661650331256439,
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"volume": 2882.1176314910276,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:36:23.595000Z",
"spacegroup": 129
}
]
}