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{
"id": "mp-1522321",
"created_at": "2022-09-04T14:41:27.900631Z",
"structure_string": "K4 Sr4 Ce4 Sb4 O24\n1.0\n8.476302 0.000000 0.000000\n0.000000 8.446450 0.000000\n0.000000 0.000000 8.438187\nK Sr Ce Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.013003 0.224814 0.263341 O\n0.986997 0.775186 0.263341 O\n0.986997 0.224814 0.736659 O\n0.013003 0.775186 0.736659 O\n0.253018 0.012181 0.235833 O\n0.253018 0.987819 0.764167 O\n0.746982 0.987819 0.235833 O\n0.746982 0.012181 0.764167 O\n0.236947 0.262075 0.012699 O\n0.763053 0.262075 0.987301 O\n0.236947 0.737925 0.987301 O\n0.763053 0.737925 0.012699 O\n0.486997 0.275186 0.236659 O\n0.513003 0.724814 0.236659 O\n0.513003 0.275186 0.763341 O\n0.486997 0.724814 0.763341 O\n0.246982 0.487819 0.264167 O\n0.246982 0.512181 0.735833 O\n0.753018 0.512181 0.264167 O\n0.753018 0.487819 0.735833 O\n0.263053 0.237925 0.487301 O\n0.736947 0.237925 0.512699 O\n0.263053 0.762075 0.512699 O\n0.736947 0.762075 0.487301 O\n",
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{
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"formula_full": "Si4 O8",
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"spacegroup": 20
},
{
"id": "mp-10616",
"created_at": "2022-09-04T14:41:28.369805Z",
"structure_string": "Ba1 Li1 As1\n1.0\n2.277582 -3.944888 0.000000\n2.277582 3.944888 0.000000\n0.000000 0.000000 4.620388\nBa Li As\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.500000 As\n",
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{
"id": "mp-1233983",
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"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.277831 -0.034071 1.066249\n0.382136 -0.244993 -9.033752\n-0.125546 -11.798350 -0.327663\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.913725 0.478237 0.841812 Mg\n0.511162 0.514232 0.741737 H\n0.954691 0.942280 0.771272 H\n0.502235 0.489311 0.249766 H\n0.989692 0.975350 0.257376 H\n0.510628 0.872391 0.956005 C\n0.879298 0.232489 0.554967 C\n0.568202 0.259861 0.058636 C\n0.080852 0.757232 0.445773 C\n0.599985 0.759878 0.813735 S\n0.046992 0.248332 0.693743 S\n0.439215 0.252619 0.209246 S\n0.931242 0.733852 0.302335 S\n0.675081 0.580399 0.765410 O\n0.109632 0.101951 0.715908 O\n0.365909 0.408052 0.213804 O\n0.845979 0.887234 0.284770 O\n0.894866 0.836905 0.811540 O\n0.261823 0.380264 0.675215 O\n0.205162 0.135681 0.208361 O\n0.697771 0.615632 0.318521 O\n0.466933 0.810510 0.719368 O\n0.851529 0.276291 0.775241 O\n0.643770 0.239834 0.282314 O\n0.126757 0.721095 0.222909 O\n0.263949 0.837077 0.983930 F\n0.792680 0.358714 0.531402 F\n0.724972 0.164971 0.054795 F\n0.183058 0.638057 0.471180 F\n0.216766 0.535852 0.910052 F\n0.681634 0.109074 0.559332 F\n0.710175 0.404651 0.024507 F\n0.266857 0.887306 0.440087 F\n0.630072 0.828196 0.046423 F\n0.047978 0.219531 0.472482 F\n0.379358 0.220491 0.985399 F\n0.904372 0.764737 0.525092 F\n",
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"formula_full": "Mg1 H4 C4 S4 O12 F12",
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"spacegroup": 1
},
{
"id": "mp-1222477",
"created_at": "2022-09-04T14:41:29.839053Z",
"structure_string": "Li6 V6 Zn6 O24\n1.0\n5.247016 -7.198837 0.000000\n5.247016 7.198837 0.000000\n-4.629691 0.000000 7.610545\nLi V Zn O\n6 6 6 24\ndirect\n0.203558 0.438783 0.610690 Li\n0.438783 0.610690 0.203558 Li\n0.610690 0.203558 0.438783 Li\n0.895532 0.724316 0.126477 Li\n0.724316 0.126477 0.895532 Li\n0.126477 0.895532 0.724316 Li\n0.537856 0.766511 0.944991 V\n0.766511 0.944991 0.537856 V\n0.944991 0.537856 0.766511 V\n0.461697 0.232853 0.054367 V\n0.232853 0.054367 0.461697 V\n0.054367 0.461697 0.232853 V\n0.796009 0.561873 0.389110 Zn\n0.561873 0.389110 0.796009 Zn\n0.389110 0.796009 0.561873 Zn\n0.104545 0.275324 0.872915 Zn\n0.275324 0.872915 0.104545 Zn\n0.872915 0.104545 0.275324 Zn\n0.390240 0.686676 0.725206 O\n0.686676 0.725206 0.390240 O\n0.725206 0.390240 0.686676 O\n0.611564 0.316267 0.275172 O\n0.316267 0.275172 0.611564 O\n0.275172 0.611564 0.316267 O\n0.695047 0.983514 0.028104 O\n0.983514 0.028104 0.695047 O\n0.028104 0.695047 0.983514 O\n0.306194 0.017018 0.973807 O\n0.017018 0.973807 0.306194 O\n0.973807 0.306194 0.017018 O\n0.424932 0.754331 0.073518 O\n0.754331 0.073518 0.424932 O\n0.073518 0.424932 0.754331 O\n0.574988 0.245519 0.926263 O\n0.245519 0.926263 0.574988 O\n0.926263 0.574988 0.245519 O\n0.646733 0.634741 0.961982 O\n0.634741 0.961982 0.646733 O\n0.961982 0.646733 0.634741 O\n0.351088 0.363291 0.036396 O\n0.363291 0.036396 0.351088 O\n0.036396 0.351088 0.363291 O\n",
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"formula_full": "Li6 V6 Zn6 O24",
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{
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"structure_string": "Tl1 F1\n1.0\n0.000000 2.840732 2.840732\n2.840732 0.000000 2.840732\n2.840732 2.840732 0.000000\nTl F\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-1519060",
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"structure_string": "Ba1 Sr1 Dy1 Sb1 O6\n1.0\n0.000000 -4.231261 -4.231261\n4.231261 0.000000 -4.231261\n4.231261 -4.231261 0.000000\nBa Sr Dy Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737075 0.262925 0.262925 O\n0.262925 0.737075 0.737075 O\n0.737075 0.262925 0.737075 O\n0.262925 0.737075 0.262925 O\n0.737075 0.737075 0.262925 O\n0.262925 0.262925 0.737075 O\n",
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{
"id": "mp-1189731",
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"structure_string": "P4 Br12 O4\n1.0\n6.564227 0.000000 0.000000\n0.000000 10.251911 0.000000\n0.000000 0.000000 10.600444\nP Br O\n4 12 4\ndirect\n0.115315 0.811673 0.754901 P\n0.884685 0.188327 0.254901 P\n0.615315 0.688327 0.254901 P\n0.384685 0.311673 0.754901 P\n0.318183 0.840889 0.591465 Br\n0.681817 0.159111 0.091465 Br\n0.818183 0.659111 0.091465 Br\n0.181817 0.340889 0.591465 Br\n0.898379 0.975299 0.750100 Br\n0.101621 0.024701 0.250100 Br\n0.398379 0.524701 0.250100 Br\n0.601621 0.475299 0.750100 Br\n0.310009 0.848696 0.920474 Br\n0.689991 0.151304 0.420474 Br\n0.810009 0.651304 0.420474 Br\n0.189991 0.348696 0.920474 Br\n0.014302 0.683086 0.756460 O\n0.985698 0.316914 0.256460 O\n0.514302 0.816914 0.256460 O\n0.485698 0.183086 0.756460 O\n",
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{
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"structure_string": "Na1 Zr1 Cu1 W1 O6\n1.0\n0.000000 -4.019572 -4.019572\n4.019572 0.000000 -4.019572\n4.019572 -4.019572 0.000000\nNa Zr Cu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 W\n0.741422 0.258578 0.258578 O\n0.258578 0.741422 0.741422 O\n0.741422 0.258578 0.741422 O\n0.258578 0.741422 0.258578 O\n0.741422 0.741422 0.258578 O\n0.258578 0.258578 0.741422 O\n",
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{
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],
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"density_atomic": 0.07446955563356263,
"volume": 1289.117400839355,
"volume_molar": 8.086715045854103,
"formula_full": "Na6 Mg6 B6 P12 O66",
"formula_reduced": "NaMgBP2O11",
"formula_anonymous": "ABCD2E11",
"energy": -625.07538696,
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"updated_at": "2021-11-28T01:35:25.782000Z",
"spacegroup": 178
},
{
"id": "mp-3970",
"created_at": "2022-09-04T14:41:34.812228Z",
"structure_string": "K2 Ti1 F6\n1.0\n2.915017 -5.048958 0.000000\n2.915017 5.048958 0.000000\n0.000000 0.000000 4.755291\nK Ti F\n2 1 6\ndirect\n0.333333 0.666667 0.694530 K\n0.666667 0.333333 0.305470 K\n0.000000 0.000000 0.000000 Ti\n0.311417 0.155708 0.777261 F\n0.844292 0.155708 0.777261 F\n0.844292 0.688583 0.777261 F\n0.155708 0.311417 0.222739 F\n0.688583 0.844292 0.222739 F\n0.155708 0.844292 0.222739 F\n",
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],
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"density": 2.847791142623334,
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"volume": 139.97482856441,
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"formula_full": "K2 Ti1 F6",
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},
{
"id": "mp-770839",
"created_at": "2022-09-04T14:41:31.216864Z",
"structure_string": "Li4 Cr4 C8 O24\n1.0\n2.333577 1.038756 -3.906114\n2.333106 19.931353 3.906616\n2.333202 -1.038789 3.905854\nLi Cr C O\n4 4 8 24\ndirect\n0.000000 0.000002 0.999992 Li\n0.500000 0.250000 0.249991 Li\n0.000002 0.499998 0.499990 Li\n0.500001 0.749999 0.749992 Li\n0.250012 0.624991 0.125001 Cr\n0.750025 0.874993 0.375022 Cr\n0.250011 0.125014 0.625004 Cr\n0.749948 0.375006 0.875011 Cr\n0.878394 0.182748 0.939182 C\n0.378319 0.432739 0.189193 C\n0.878359 0.682753 0.439171 C\n0.378378 0.932737 0.689203 C\n0.621677 0.067259 0.310813 C\n0.121611 0.317249 0.560831 C\n0.621633 0.567262 0.810803 C\n0.121654 0.817247 0.060841 C\n0.907354 0.066565 0.326502 O\n0.407388 0.316583 0.576572 O\n0.907304 0.566599 0.826569 O\n0.407301 0.816561 0.076522 O\n0.147546 0.183414 0.224114 O\n0.647498 0.433430 0.473996 O\n0.147442 0.683457 0.723898 O\n0.647451 0.933411 0.973992 O\n0.893343 0.183406 0.669122 O\n0.393121 0.433440 0.919105 O\n0.893142 0.683455 0.169158 O\n0.393241 0.933412 0.419206 O\n0.606888 0.066553 0.580892 O\n0.106673 0.316587 0.830870 O\n0.606711 0.566598 0.080770 O\n0.106808 0.816557 0.330829 O\n0.352512 0.066557 0.026032 O\n0.852457 0.316574 0.275913 O\n0.352560 0.566595 0.525990 O\n0.852548 0.816551 0.776062 O\n0.592611 0.183411 0.923411 O\n0.092643 0.433427 0.173477 O\n0.592728 0.683451 0.423501 O\n0.092707 0.933409 0.673454 O\n",
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"formula_full": "Li4 Cr4 C8 O24",
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}
]
}