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{
"id": "mp-1205327",
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{
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{
"id": "mp-1032172",
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"structure_string": "Mg6 Fe1 B1 O8\n1.0\n8.573076 0.000000 0.000000\n-0.000000 4.222072 -0.000000\n-0.000000 -0.000000 4.222072\nMg Fe B O\n6 1 1 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247013 0.000000 0.500000 Mg\n0.752987 -0.000000 0.500000 Mg\n0.247013 0.500000 0.000000 Mg\n0.752987 0.500000 -0.000000 Mg\n-0.000000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 B\n0.254638 0.000000 -0.000000 O\n0.745362 -0.000000 0.000000 O\n0.245565 0.500000 0.500000 O\n0.754435 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Fe1 B1 O8",
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"updated_at": "2021-11-28T01:36:56.953000Z",
"spacegroup": 123
},
{
"id": "mp-1246780",
"created_at": "2022-09-04T14:45:19.246885Z",
"structure_string": "Ba10 Zr4 N12\n1.0\n6.795049 -0.189886 0.190319\n-4.001641 6.387113 0.000000\n-1.819075 -1.139683 14.844233\nBa Zr N\n10 4 12\ndirect\n0.074687 0.766523 0.979069 Ba\n0.925313 0.691836 0.520931 Ba\n0.925313 0.233477 0.020931 Ba\n0.074687 0.308164 0.479069 Ba\n0.309352 0.101874 0.705989 Ba\n0.690648 0.792522 0.794011 Ba\n0.690648 0.898126 0.294011 Ba\n0.309352 0.207478 0.205989 Ba\n0.000000 0.407825 0.750000 Ba\n0.000000 0.592175 0.250000 Ba\n0.552250 0.900059 0.577294 Zr\n0.447750 0.347809 0.922706 Zr\n0.447750 0.099941 0.422706 Zr\n0.552250 0.652191 0.077294 Zr\n0.882235 0.956038 0.620595 N\n0.117765 0.073802 0.879405 N\n0.117765 0.043962 0.379405 N\n0.882235 0.926198 0.120595 N\n0.288473 0.742793 0.662776 N\n0.711527 0.454320 0.837224 N\n0.711527 0.257207 0.337224 N\n0.288473 0.545680 0.162776 N\n0.606040 0.202906 0.557678 N\n0.393960 0.596866 0.942322 N\n0.393960 0.797094 0.442322 N\n0.606040 0.403134 0.057678 N\n",
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"formula_full": "Ba10 Zr4 N12",
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{
"id": "mp-18313",
"created_at": "2022-09-04T14:45:19.168761Z",
"structure_string": "Sr6 Si6 O18\n1.0\n7.030287 0.000000 0.000000\n1.781690 6.812168 0.000000\n1.112673 3.342291 9.193182\nSr Si O\n6 6 18\ndirect\n0.585182 0.235749 0.654516 Sr\n0.414818 0.764251 0.345484 Sr\n0.083140 0.405571 0.339858 Sr\n0.916860 0.594429 0.660142 Sr\n0.238297 0.252401 0.996608 Sr\n0.761703 0.747599 0.003392 Sr\n0.039845 0.020940 0.705863 Si\n0.960155 0.979060 0.294137 Si\n0.269047 0.768936 0.978150 Si\n0.730953 0.231064 0.021850 Si\n0.379177 0.668655 0.706077 Si\n0.620823 0.331345 0.293923 Si\n0.963125 0.263361 0.607362 O\n0.036875 0.736639 0.392638 O\n0.859422 0.902364 0.739896 O\n0.140578 0.097636 0.260104 O\n0.134529 0.994519 0.862823 O\n0.865471 0.005481 0.137177 O\n0.135107 0.601719 0.056544 O\n0.864893 0.398281 0.943456 O\n0.384485 0.835966 0.080045 O\n0.615515 0.164034 0.919955 O\n0.437106 0.687926 0.860098 O\n0.562894 0.312074 0.139902 O\n0.731165 0.520225 0.263123 O\n0.268835 0.479775 0.736877 O\n0.772690 0.100277 0.377816 O\n0.227310 0.899723 0.622184 O\n0.431763 0.365711 0.400979 O\n0.568237 0.634289 0.599021 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.704542491321123,
"density_atomic": 0.06813919398842692,
"volume": 440.27524019575776,
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"formula_full": "Sr6 Si6 O18",
"formula_reduced": "SrSiO3",
"formula_anonymous": "ABC3",
"energy": -234.41058145,
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"updated_at": "2021-11-28T01:36:58.373000Z",
"spacegroup": 2
},
{
"id": "mp-696853",
"created_at": "2022-09-04T14:45:20.032700Z",
"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n8.050358 2.582977 0.000000\n-8.050358 2.582977 0.000000\n0.000000 1.257224 5.327641\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.220054 0.076487 0.144419 Ca\n0.076487 0.220054 0.644419 Ca\n0.241489 0.742181 0.503164 Zn\n0.742181 0.241489 0.003164 Zn\n0.345575 0.621171 0.023398 Si\n0.621171 0.345575 0.523398 Si\n0.761950 0.927709 0.226822 H\n0.927709 0.761950 0.726822 H\n0.663882 0.687784 0.401448 H\n0.687784 0.663882 0.901448 H\n0.813173 0.896117 0.360576 O\n0.896117 0.813173 0.860576 O\n0.954897 0.668283 0.456867 O\n0.668283 0.954897 0.956867 O\n0.150511 0.563742 0.851375 O\n0.563742 0.150511 0.351375 O\n0.207502 0.524818 0.321966 O\n0.524818 0.207502 0.821966 O\n0.438942 0.348533 0.449964 O\n0.348533 0.438942 0.949964 O\n",
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"elements": [
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"density": 3.231452062808608,
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"volume": 221.56475709354146,
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"formula_full": "Ca2 Zn2 Si2 H4 O10",
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{
"id": "mp-1247501",
"created_at": "2022-09-04T14:45:26.356175Z",
"structure_string": "Ca6 Y4 N8\n1.0\n6.624001 -0.238263 0.033446\n-5.262846 6.725281 0.000000\n-0.038515 -0.030140 7.143155\nCa Y N\n6 4 8\ndirect\n0.267186 0.030038 0.951766 Ca\n0.732814 0.762852 0.548234 Ca\n0.732814 0.969962 0.048234 Ca\n0.267186 0.237148 0.451766 Ca\n0.000000 0.651156 0.750000 Ca\n0.000000 0.348844 0.250000 Ca\n0.715179 0.218111 0.611883 Y\n0.284821 0.502932 0.888117 Y\n0.284821 0.781889 0.388117 Y\n0.715179 0.497068 0.111883 Y\n0.256536 0.978656 0.595326 N\n0.743464 0.722119 0.904674 N\n0.743464 0.021344 0.404674 N\n0.256536 0.277881 0.095326 N\n0.763847 0.277647 0.933906 N\n0.236153 0.513801 0.566094 N\n0.236153 0.722353 0.066094 N\n0.763847 0.486199 0.433906 N\n",
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{
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"created_at": "2022-09-04T14:45:30.449788Z",
"structure_string": "Cs12 P4 O16\n1.0\n6.539134 0.000000 0.000000\n0.000000 9.047467 0.000000\n0.000000 0.000000 12.440697\nCs P O\n12 4 16\ndirect\n0.356850 0.250000 0.577165 Cs\n0.182995 0.507567 0.355434 Cs\n0.143150 0.250000 0.077165 Cs\n0.682995 0.007567 0.144566 Cs\n0.856850 0.750000 0.922835 Cs\n0.817005 0.007567 0.644566 Cs\n0.817005 0.492433 0.644566 Cs\n0.317005 0.992433 0.855434 Cs\n0.643150 0.750000 0.422835 Cs\n0.682995 0.492433 0.144566 Cs\n0.182995 0.992433 0.355434 Cs\n0.317005 0.507567 0.855434 Cs\n0.730545 0.250000 0.885709 P\n0.230545 0.750000 0.614291 P\n0.269455 0.750000 0.114291 P\n0.769455 0.250000 0.385709 P\n0.633401 0.107516 0.391888 O\n0.133401 0.892484 0.108112 O\n0.366599 0.607516 0.608112 O\n0.866599 0.392484 0.891888 O\n0.893449 0.250000 0.277296 O\n0.426288 0.750000 0.018186 O\n0.573712 0.250000 0.981814 O\n0.926288 0.250000 0.481814 O\n0.866599 0.107516 0.891888 O\n0.133401 0.607516 0.108112 O\n0.366599 0.892484 0.608112 O\n0.106551 0.750000 0.722704 O\n0.633401 0.392484 0.391888 O\n0.073712 0.750000 0.518186 O\n0.393449 0.750000 0.222704 O\n0.606551 0.250000 0.777296 O\n",
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"formula_full": "Cs12 P4 O16",
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{
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"created_at": "2022-09-04T14:45:30.457723Z",
"structure_string": "Ba2 Li3 Ho3 W8 O32\n1.0\n5.272566 0.000000 0.000000\n2.603177 6.433284 0.000000\n0.376060 0.318213 19.099205\nBa Li Ho W O\n2 3 3 8 32\ndirect\n0.965797 0.061387 0.261549 Ba\n0.032787 0.939284 0.741456 Ba\n0.692757 0.631312 0.256339 Li\n0.310743 0.365950 0.744513 Li\n0.852814 0.286477 0.461702 Li\n0.859357 0.293965 0.033718 Ho\n0.149750 0.707366 0.529065 Ho\n0.140939 0.706498 0.967786 Ho\n0.568278 0.880670 0.406980 W\n0.545459 0.875092 0.094426 W\n0.429263 0.120383 0.591853 W\n0.454764 0.123715 0.906079 W\n0.261795 0.475618 0.349145 W\n0.273350 0.480319 0.153761 W\n0.741528 0.522574 0.652005 W\n0.728459 0.519872 0.847135 W\n0.837604 0.670682 0.454377 O\n0.518884 0.655661 0.042358 O\n0.178816 0.351455 0.549589 O\n0.483139 0.343400 0.957151 O\n0.509367 0.411458 0.273945 O\n0.055974 0.402069 0.211750 O\n0.487939 0.591687 0.724934 O\n0.940911 0.597342 0.786769 O\n0.444198 0.824456 0.323976 O\n0.727379 0.826761 0.175252 O\n0.553523 0.168793 0.675850 O\n0.273457 0.173509 0.824904 O\n0.675258 0.097982 0.390245 O\n0.222375 0.095253 0.103270 O\n0.304617 0.907100 0.608427 O\n0.778726 0.904391 0.896049 O\n0.399981 0.529059 0.430468 O\n0.081331 0.519213 0.068960 O\n0.583784 0.489477 0.572309 O\n0.921554 0.480288 0.931188 O\n0.269532 0.955327 0.466183 O\n0.775866 0.960334 0.036116 O\n0.736544 0.024813 0.537312 O\n0.223686 0.038587 0.963556 O\n0.103409 0.287453 0.362258 O\n0.616200 0.289563 0.131752 O\n0.909257 0.707923 0.636352 O\n0.384294 0.709478 0.868093 O\n0.980172 0.705181 0.318547 O\n0.297216 0.729205 0.171875 O\n0.015213 0.288158 0.681510 O\n0.701958 0.273463 0.827163 O\n",
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{
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