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{
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{
"id": "mp-662575",
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"structure_string": "Sr4 Eu2 Ga2 Cu4 O14\n1.0\n5.296742 -0.000011 -1.223205\n-0.293669 5.388023 -1.272305\n0.056946 0.047926 12.332383\nSr Eu Ga Cu O\n4 2 2 4 14\ndirect\n0.151667 0.171239 0.304013 Sr\n0.346710 0.365717 0.695788 Sr\n0.651753 0.636105 0.303664 Sr\n0.846791 0.830344 0.695494 Sr\n0.500317 0.501305 0.999835 Eu\n0.000346 0.001312 0.999880 Eu\n0.712569 0.178635 0.499906 Ga\n0.213060 0.822004 0.499325 Ga\n0.076465 0.578206 0.149781 Cu\n0.576025 0.075466 0.149145 Cu\n0.426541 0.927135 0.850619 Cu\n0.926005 0.424285 0.850046 Cu\n0.851335 0.365541 0.645908 O\n0.684405 0.683426 0.869830 O\n0.819226 0.820080 0.135525 O\n0.683802 0.182611 0.865211 O\n0.318871 0.820625 0.135248 O\n0.207196 0.635812 0.353649 O\n0.860856 0.864866 0.499864 O\n0.183031 0.181760 0.863540 O\n0.706466 0.220062 0.354561 O\n0.315268 0.315611 0.129394 O\n0.184398 0.686755 0.869448 O\n0.359987 0.136331 0.499749 O\n0.353111 0.780033 0.644734 O\n0.815406 0.319306 0.130695 O\n",
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{
"id": "mp-569752",
"created_at": "2022-09-04T14:41:29.437447Z",
"structure_string": "U2 Pt2\n1.0\n2.022613 -5.168723 0.000000\n2.022613 5.168723 0.000000\n0.000000 0.000000 4.254766\nU Pt\n2 2\ndirect\n0.128959 0.871041 0.750000 U\n0.871041 0.128959 0.250000 U\n0.601406 0.398594 0.250000 Pt\n0.398594 0.601406 0.750000 Pt\n",
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"updated_at": "2021-11-28T01:35:22.792000Z",
"spacegroup": 63
},
{
"id": "mp-1114086",
"created_at": "2022-09-04T14:41:29.440321Z",
"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n0.000000 5.736024 5.736024\n5.736024 0.000000 5.736024\n5.736024 5.736024 0.000000\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.745904 0.254096 0.254096 Br\n0.254096 0.254096 0.745904 Br\n0.254096 0.745904 0.745904 Br\n0.254096 0.745904 0.254096 Br\n0.745904 0.254096 0.745904 Br\n0.745904 0.745904 0.254096 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.02649336513154598,
"volume": 377.45299437604757,
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"formula_full": "Rb2 Tl1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -27.81391095,
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"spacegroup": 225
},
{
"id": "mp-1183786",
"created_at": "2022-09-04T14:41:29.446342Z",
"structure_string": "Dy1 Ho1 Ru2\n1.0\n0.000000 3.395781 3.395781\n3.395781 0.000000 3.395781\n3.395781 3.395781 0.000000\nDy Ho Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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"formula_full": "Dy1 Ho1 Ru2",
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"updated_at": "2021-11-28T01:35:21.887000Z",
"spacegroup": 225
},
{
"id": "mp-1235287",
"created_at": "2022-09-04T14:41:29.451724Z",
"structure_string": "Ba2 Li1 Mn2 P4 O14\n1.0\n5.425234 0.115062 -0.147218\n-0.352730 8.431789 -2.187814\n-0.105902 -0.721731 7.701798\nBa Li Mn P O\n2 1 2 4 14\ndirect\n0.189767 0.762025 0.951361 Ba\n0.818210 0.249872 0.009971 Ba\n0.802642 0.035984 0.338653 Li\n0.196447 0.604345 0.409993 Mn\n0.802054 0.376130 0.578151 Mn\n0.690778 0.712526 0.232288 P\n0.313003 0.307321 0.773661 P\n0.717430 0.790699 0.632496 P\n0.284322 0.201605 0.367804 P\n0.557973 0.223977 0.329162 O\n0.448518 0.734018 0.635859 O\n0.808246 0.935779 0.794616 O\n0.146540 0.052198 0.232981 O\n0.134454 0.357167 0.386203 O\n0.897146 0.646777 0.600505 O\n0.731886 0.842075 0.445918 O\n0.291332 0.172503 0.564641 O\n0.093056 0.421431 0.795648 O\n0.907231 0.596132 0.200719 O\n0.558953 0.402610 0.790004 O\n0.437756 0.627446 0.213625 O\n0.309034 0.209448 0.903037 O\n0.700723 0.827217 0.121038 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ba-Li-Mn-O-P",
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"density_atomic": 0.06687637969681097,
"volume": 343.9181382765067,
"volume_molar": 9.004884515731597,
"formula_full": "Ba2 Li1 Mn2 P4 O14",
"formula_reduced": "Ba2LiMn2(P2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -178.24410616,
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"spacegroup": 1
},
{
"id": "mp-1345714",
"created_at": "2022-09-04T14:41:29.455942Z",
"structure_string": "Ti4 Cu3 O12\n1.0\n-3.699394 3.699394 3.699394\n3.699394 -3.699394 3.699394\n3.699394 3.699394 -3.699394\nTi Cu O\n4 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.315008 0.823220 0.138228 O\n0.684992 0.176780 0.861772 O\n0.684992 0.823220 0.508212 O\n0.861772 0.684992 0.176780 O\n0.823220 0.138228 0.315008 O\n0.176780 0.491788 0.315008 O\n0.491788 0.315008 0.176780 O\n0.176780 0.861772 0.684992 O\n0.315008 0.176780 0.491788 O\n0.138228 0.315008 0.823220 O\n0.823220 0.508212 0.684992 O\n0.508212 0.684992 0.823220 O\n",
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"elements": [
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"density_atomic": 0.09382138636692411,
"volume": 202.51246262438818,
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"formula_full": "Ti4 Cu3 O12",
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"formula_anonymous": "A3B4C12",
"energy": -150.2186858,
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"spacegroup": 204
},
{
"id": "mp-510493",
"created_at": "2022-09-04T14:41:29.457895Z",
"structure_string": "Ce10 Ge6\n1.0\n4.451607 -7.710410 0.000000\n4.451607 7.710410 0.000000\n0.000000 0.000000 6.217104\nCe Ge\n10 6\ndirect\n0.333333 0.666667 0.000000 Ce\n0.666667 0.333333 0.500000 Ce\n0.666667 0.333333 0.000000 Ce\n0.333333 0.666667 0.500000 Ce\n0.266108 0.000000 0.250000 Ce\n0.266108 0.266108 0.750000 Ce\n0.000000 0.733892 0.750000 Ce\n0.000000 0.266108 0.250000 Ce\n0.733892 0.733892 0.250000 Ce\n0.733892 0.000000 0.750000 Ce\n0.620498 0.000000 0.250000 Ge\n0.620498 0.620498 0.750000 Ge\n0.000000 0.379502 0.750000 Ge\n0.000000 0.620498 0.250000 Ge\n0.379502 0.379502 0.250000 Ge\n0.379502 0.000000 0.750000 Ge\n",
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"elements": [
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],
"chemical_system": "Ce-Ge",
"density": 7.147362955856197,
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"volume": 426.78821324511637,
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"formula_full": "Ce10 Ge6",
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{
"id": "mp-1197593",
"created_at": "2022-09-04T14:41:29.459546Z",
"structure_string": "K4 Ni1 P6 O25\n1.0\n0.000000 5.889536 11.739246\n4.416731 0.000000 11.739246\n4.416731 5.889536 0.000000\nK Ni P O\n4 1 6 25\ndirect\n0.528812 0.971188 0.528812 K\n0.028812 0.471188 0.028812 K\n0.723720 0.500242 0.499758 K\n0.499758 0.276280 0.723720 K\n0.996009 0.003991 0.996009 Ni\n0.505073 0.962259 0.037741 P\n0.037741 0.494927 0.505073 P\n0.618492 0.639967 0.022943 P\n0.022943 0.718599 0.618492 P\n0.360033 0.381508 0.281401 P\n0.281401 0.977057 0.360033 P\n0.585834 0.792647 0.922457 O\n0.922457 0.699063 0.585834 O\n0.207353 0.414166 0.300937 O\n0.300937 0.077543 0.207353 O\n0.422612 0.781051 0.218949 O\n0.218949 0.577388 0.422612 O\n0.442845 0.101627 0.898373 O\n0.898373 0.557155 0.442845 O\n0.645812 0.866386 0.133614 O\n0.133614 0.354188 0.645812 O\n0.610689 0.574507 0.887546 O\n0.887546 0.927257 0.610689 O\n0.425493 0.389311 0.072743 O\n0.072743 0.112454 0.425493 O\n0.794615 0.484951 0.089621 O\n0.089621 0.630813 0.794615 O\n0.515049 0.205385 0.369187 O\n0.369187 0.910379 0.515049 O\n0.097452 0.069749 0.930251 O\n0.930251 0.902548 0.097452 O\n0.255395 0.744605 0.921997 O\n0.921997 0.078003 0.255395 O\n0.077485 0.922515 0.741518 O\n0.741518 0.258482 0.077485 O\n0.516736 0.483264 0.516736 O\n",
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"spacegroup": 42
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{
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"created_at": "2022-09-04T14:41:15.002006Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n5.389808 5.381404 0.000000\n-5.389808 5.381404 0.000000\n0.000000 2.212470 9.778034\nBa Ti P O\n2 4 8 28\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.548470 0.451530 0.750000 Ti\n0.451530 0.548470 0.250000 Ti\n0.177457 0.262940 0.703302 P\n0.737060 0.822543 0.796698 P\n0.822543 0.737060 0.296698 P\n0.262940 0.177457 0.203302 P\n0.253208 0.624990 0.556296 P\n0.375010 0.746792 0.943704 P\n0.746792 0.375010 0.443704 P\n0.624990 0.253208 0.056296 P\n0.061940 0.219442 0.843815 O\n0.780558 0.938060 0.656185 O\n0.938060 0.780558 0.156185 O\n0.219442 0.061940 0.343815 O\n0.378558 0.257776 0.702499 O\n0.742224 0.621442 0.797501 O\n0.621442 0.742224 0.297501 O\n0.257776 0.378558 0.202499 O\n0.127532 0.152005 0.599764 O\n0.847995 0.872468 0.900236 O\n0.872468 0.847995 0.400236 O\n0.152005 0.127532 0.099764 O\n0.129213 0.469138 0.655560 O\n0.530862 0.870787 0.844440 O\n0.585999 0.274082 0.909845 O\n0.725918 0.414001 0.590155 O\n0.414001 0.725918 0.090155 O\n0.274082 0.585999 0.409845 O\n0.634701 0.432036 0.108970 O\n0.567964 0.365299 0.391030 O\n0.365299 0.567964 0.891030 O\n0.432036 0.634701 0.608970 O\n0.795566 0.153845 0.073255 O\n0.846155 0.204434 0.426745 O\n0.204434 0.846155 0.926745 O\n0.153845 0.795566 0.573255 O\n0.469138 0.129213 0.155560 O\n0.870787 0.530862 0.344440 O\n",
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{
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"structure_string": "Si4 Pb10 N12\n1.0\n6.384579 -0.471263 -0.251252\n-3.927214 6.382802 0.000000\n-2.739079 -1.685302 12.536690\nSi Pb N\n4 10 12\ndirect\n0.645790 0.980581 0.574666 Si\n0.354210 0.334790 0.925334 Si\n0.354210 0.019419 0.425334 Si\n0.645790 0.665210 0.074666 Si\n0.000000 0.415224 0.750000 Pb\n0.000000 0.584776 0.250000 Pb\n0.231730 0.776197 0.019178 Pb\n0.768270 0.544467 0.480822 Pb\n0.768270 0.223803 0.980822 Pb\n0.231730 0.455533 0.519178 Pb\n0.222057 0.017282 0.683104 Pb\n0.777943 0.795226 0.816896 Pb\n0.777943 0.982718 0.316896 Pb\n0.222057 0.204774 0.183104 Pb\n0.510494 0.763474 0.649105 N\n0.489506 0.252981 0.850895 N\n0.489506 0.236526 0.350895 N\n0.510494 0.747019 0.149105 N\n0.498809 0.125531 0.568171 N\n0.501191 0.626721 0.931829 N\n0.501191 0.874469 0.431829 N\n0.498809 0.373279 0.068171 N\n0.998377 0.182833 0.623570 N\n0.001623 0.184456 0.876430 N\n0.001623 0.817167 0.376430 N\n0.998377 0.815544 0.123570 N\n",
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"updated_at": "2021-11-28T01:35:21.540000Z",
"spacegroup": 15
},
{
"id": "mp-1183310",
"created_at": "2022-09-04T14:41:14.903597Z",
"structure_string": "Ba1 Eu1 O3\n1.0\n4.437278 0.000000 0.000000\n0.000000 4.437278 0.000000\n0.000000 0.000000 4.437278\nBa Eu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Eu",
"O"
],
"chemical_system": "Ba-Eu-O",
"density": 6.410643365991762,
"density_atomic": 0.057229518059730235,
"volume": 87.36750141389481,
"volume_molar": 10.522787827279473,
"formula_full": "Ba1 Eu1 O3",
"formula_reduced": "BaEuO3",
"formula_anonymous": "ABC3",
"energy": -40.91741491,
"energy_per_atom": -8.183482982,
"energy_above_hull": null,
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"energy_uncorrected": -38.85641491,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:16.049000Z",
"spacegroup": 221
},
{
"id": "mp-1017349",
"created_at": "2022-09-04T14:41:14.898513Z",
"structure_string": "Mg12 Si2 Sb2\n1.0\n5.147155 0.000000 0.000000\n0.000000 5.971895 0.000000\n0.000000 0.000000 11.535615\nMg Si Sb\n12 2 2\ndirect\n0.000000 0.247581 0.084574 Mg\n0.000000 0.752419 0.084574 Mg\n0.000000 0.000000 0.328168 Mg\n0.500000 0.742239 0.404720 Mg\n0.500000 0.257761 0.404720 Mg\n0.500000 0.000000 0.171785 Mg\n0.000000 0.747581 0.584574 Mg\n0.000000 0.252419 0.584574 Mg\n0.000000 0.500000 0.828168 Mg\n0.500000 0.242239 0.904720 Mg\n0.500000 0.757761 0.904720 Mg\n0.500000 0.500000 0.671785 Mg\n0.000000 0.500000 0.378039 Si\n0.000000 0.000000 0.878039 Si\n0.500000 0.500000 0.143421 Sb\n0.500000 0.000000 0.643421 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"Sb"
],
"chemical_system": "Mg-Sb-Si",
"density": 2.7693271921899245,
"density_atomic": 0.045123192601690995,
"volume": 354.5848393582062,
"volume_molar": 13.34599883735691,
"formula_full": "Mg12 Si2 Sb2",
"formula_reduced": "Mg6SiSb",
"formula_anonymous": "ABC6",
"energy": -38.7695985,
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"updated_at": "2021-11-28T01:35:19.485000Z",
"spacegroup": 38
}
]
}