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"results": [
{
"id": "mp-1193954",
"created_at": "2022-09-04T14:44:11.178738Z",
"structure_string": "Li2 H12 I2 O14\n1.0\n5.733953 0.031447 -0.557138\n-2.595435 5.125433 -1.227641\n0.128497 -0.101322 9.781396\nLi H I O\n2 12 2 14\ndirect\n0.249103 0.264549 0.991512 Li\n0.750897 0.735451 0.008488 Li\n0.804262 0.458944 0.732416 H\n0.195738 0.541056 0.267584 H\n0.280934 0.940885 0.729173 H\n0.719066 0.059115 0.270827 H\n0.368661 0.592893 0.587131 H\n0.631339 0.407107 0.412869 H\n0.946331 0.195890 0.566784 H\n0.053669 0.804110 0.433216 H\n0.707414 0.268595 0.983426 H\n0.292586 0.731405 0.016574 H\n0.681553 0.367044 0.142100 H\n0.318447 0.632956 0.857900 H\n0.827985 0.891124 0.717056 I\n0.172015 0.108876 0.282944 I\n0.207951 0.060174 0.773904 O\n0.792049 0.939826 0.226096 O\n0.645755 0.381088 0.045869 O\n0.354245 0.618912 0.954131 O\n0.443389 0.743988 0.676657 O\n0.556611 0.256012 0.323343 O\n0.829576 0.066745 0.896270 O\n0.170424 0.933255 0.103730 O\n0.844554 0.182914 0.646123 O\n0.155446 0.817086 0.353877 O\n0.833182 0.703263 0.541121 O\n0.166818 0.296737 0.458879 O\n0.804625 0.612571 0.801779 O\n0.195375 0.387429 0.198221 O\n",
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],
"chemical_system": "H-I-Li-O",
"density": 2.9070248765453686,
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"volume": 287.76594164915025,
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"formula_full": "Li2 H12 I2 O14",
"formula_reduced": "LiH6IO7",
"formula_anonymous": "ABC6D7",
"energy": -153.35669171,
"energy_per_atom": -5.111889723666667,
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"updated_at": "2021-11-28T01:36:29.226000Z",
"spacegroup": 2
},
{
"id": "mp-1017477",
"created_at": "2022-09-04T14:44:11.205993Z",
"structure_string": "La2 Mg12 W2\n1.0\n5.020477 0.000000 0.000000\n0.000000 6.432658 0.000000\n0.000000 0.000000 11.360022\nLa Mg W\n2 12 2\ndirect\n0.000000 0.500000 0.304993 La\n0.000000 0.000000 0.804993 La\n0.000000 0.261703 0.074653 Mg\n0.000000 0.738297 0.074653 Mg\n0.000000 0.000000 0.334535 Mg\n0.500000 0.761391 0.427480 Mg\n0.500000 0.238609 0.427480 Mg\n0.500000 0.000000 0.169076 Mg\n0.000000 0.761703 0.574653 Mg\n0.000000 0.238297 0.574653 Mg\n0.000000 0.500000 0.834535 Mg\n0.500000 0.261391 0.927480 Mg\n0.500000 0.738609 0.927480 Mg\n0.500000 0.500000 0.669076 Mg\n0.500000 0.500000 0.187131 W\n0.500000 0.000000 0.687131 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"W"
],
"chemical_system": "La-Mg-W",
"density": 4.24173981901715,
"density_atomic": 0.04361193600893497,
"volume": 366.87204156041156,
"volume_molar": 13.808469219908554,
"formula_full": "La2 Mg12 W2",
"formula_reduced": "LaMg6W",
"formula_anonymous": "ABC6",
"energy": -49.874852,
"energy_per_atom": -3.11717825,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:27.332000Z",
"spacegroup": 38
},
{
"id": "mp-1218285",
"created_at": "2022-09-04T14:44:11.304283Z",
"structure_string": "Sr1 Eu1 Sc1 O4\n1.0\n-2.879110 -2.877930 0.000000\n-2.879110 2.877930 0.000000\n-2.879110 0.000000 -6.226641\nSr Eu Sc O\n1 1 1 4\ndirect\n0.142839 0.142839 0.714323 Sr\n0.859969 0.859969 0.280061 Eu\n0.501629 0.501629 0.996742 Sc\n0.331396 0.331396 0.337208 O\n0.677508 0.677508 0.644983 O\n0.493329 0.993329 0.013342 O\n0.993329 0.493329 0.013342 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Eu",
"Sc",
"O"
],
"chemical_system": "Eu-O-Sc-Sr",
"density": 5.608882178232203,
"density_atomic": 0.06783842135382476,
"volume": 103.18636342508782,
"volume_molar": 8.877182929405636,
"formula_full": "Sr1 Eu1 Sc1 O4",
"formula_reduced": "SrEuScO4",
"formula_anonymous": "ABCD4",
"energy": -61.48193524,
"energy_per_atom": -8.783133605714285,
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"updated_at": "2021-11-28T01:36:28.377000Z",
"spacegroup": 107
},
{
"id": "mp-1345647",
"created_at": "2022-09-04T14:44:11.307579Z",
"structure_string": "Sr2 Zn2 Cu2 P4 O16\n1.0\n5.607537 0.000000 0.000000\n-1.145213 6.791172 0.000000\n-2.055297 -3.402834 8.373980\nSr Zn Cu P O\n2 2 2 4 16\ndirect\n0.197261 0.744606 0.057074 Sr\n0.802739 0.255394 0.942926 Sr\n0.350510 0.744166 0.640405 Zn\n0.649490 0.255834 0.359595 Zn\n0.091333 0.299612 0.545959 Cu\n0.908667 0.700388 0.454041 Cu\n0.158633 0.186623 0.239066 P\n0.841367 0.813377 0.760934 P\n0.539661 0.724128 0.299902 P\n0.460339 0.275872 0.700098 P\n0.913826 0.666520 0.895956 O\n0.448727 0.264732 0.214535 O\n0.905888 0.046835 0.748943 O\n0.258419 0.413711 0.683431 O\n0.551273 0.735268 0.785465 O\n0.446488 0.149848 0.588763 O\n0.553512 0.850152 0.411237 O\n0.392182 0.131994 0.874158 O\n0.094112 0.953165 0.251057 O\n0.607818 0.868006 0.125842 O\n0.086174 0.333480 0.104044 O\n0.976064 0.195726 0.397043 O\n0.023936 0.804274 0.602957 O\n0.266538 0.570328 0.355730 O\n0.741581 0.586289 0.316569 O\n0.733462 0.429672 0.644270 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sr-Zn",
"density": 4.233599599106447,
"density_atomic": 0.08153133448848593,
"volume": 318.8957983224448,
"volume_molar": 7.386289943347441,
"formula_full": "Sr2 Zn2 Cu2 P4 O16",
"formula_reduced": "SrZnCu(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -86.68352781,
"energy_per_atom": -3.333981838846154,
"energy_above_hull": null,
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"energy_uncorrected": -75.69152781,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.813000Z",
"spacegroup": 2
},
{
"id": "mp-1014261",
"created_at": "2022-09-04T14:44:11.883743Z",
"structure_string": "Ir2 O4\n1.0\n-1.962624 1.962624 4.890292\n1.962624 -1.962624 4.890292\n1.962624 1.962624 -4.890292\nIr O\n2 4\ndirect\n0.000000 0.000000 0.000000 Ir\n0.750000 0.250000 0.500000 Ir\n0.959604 0.459604 0.500000 O\n0.209604 0.209604 0.000000 O\n0.540396 0.040396 0.500000 O\n0.790396 0.790396 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"O"
],
"chemical_system": "Ir-O",
"density": 9.882715940690662,
"density_atomic": 0.07963101597635243,
"volume": 75.34752541373811,
"volume_molar": 7.56255673265347,
"formula_full": "Ir2 O4",
"formula_reduced": "IrO2",
"formula_anonymous": "AB2",
"energy": -43.4546869,
"energy_per_atom": -7.242447816666666,
"energy_above_hull": null,
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"energy_uncorrected": -40.7066869,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.516000Z",
"spacegroup": 141
},
{
"id": "mp-18490",
"created_at": "2022-09-04T14:44:11.147614Z",
"structure_string": "Sr4 Sm2 Nb2 Cu4 O16\n1.0\n-2.760412 2.760412 11.830797\n2.760412 -2.760412 11.830797\n2.760412 2.760412 -11.830797\nSr Sm Nb Cu O\n4 2 2 4 16\ndirect\n0.599735 0.099735 0.500000 Sr\n0.400265 0.900265 0.500000 Sr\n0.099735 0.599735 0.500000 Sr\n0.900265 0.400265 0.500000 Sr\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.679910 0.679910 0.000000 Cu\n0.820090 0.820090 0.000000 Cu\n0.320090 0.320090 0.000000 Cu\n0.179910 0.179910 0.000000 Cu\n0.680586 0.819414 0.500000 O\n0.819414 0.319414 0.138827 O\n0.180586 0.680586 0.861173 O\n0.319414 0.180586 0.500000 O\n0.940564 0.931503 0.500000 O\n0.059436 0.068497 0.500000 O\n0.568497 0.559436 0.500000 O\n0.559436 0.059436 0.990939 O\n0.068497 0.568497 0.009061 O\n0.931503 0.431503 0.990939 O\n0.440564 0.940564 0.009061 O\n0.431503 0.440564 0.500000 O\n0.083805 0.083805 0.000000 O\n0.416195 0.416195 0.000000 O\n0.916195 0.916195 0.000000 O\n0.583805 0.583805 0.000000 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Sm",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O-Sm-Sr",
"density": 6.203763383854236,
"density_atomic": 0.07764906383623918,
"volume": 360.5967492287044,
"volume_molar": 7.755587076620285,
"formula_full": "Sr4 Sm2 Nb2 Cu4 O16",
"formula_reduced": "Sr2SmNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -207.7227529,
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"updated_at": "2021-11-28T01:36:31.832000Z",
"spacegroup": 140
},
{
"id": "mp-1188004",
"created_at": "2022-09-04T14:44:11.149119Z",
"structure_string": "Zr2 Tc1 Rh1\n1.0\n0.000000 3.301018 3.301018\n3.301018 0.000000 3.301018\n3.301018 3.301018 0.000000\nZr Tc Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Tc",
"Rh"
],
"chemical_system": "Rh-Tc-Zr",
"density": 8.848605984712282,
"density_atomic": 0.055601475701284396,
"volume": 71.94053664132515,
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"formula_full": "Zr2 Tc1 Rh1",
"formula_reduced": "Zr2TcRh",
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"energy": -37.36322841,
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"updated_at": "2021-11-28T01:36:26.670000Z",
"spacegroup": 225
},
{
"id": "mp-1245338",
"created_at": "2022-09-04T14:44:11.153965Z",
"structure_string": "Mg16 Mn6 N18\n1.0\n0.000000 4.402291 0.000000\n7.011058 0.000000 -0.064083\n-2.018998 0.000000 -14.821236\nMg Mn N\n16 6 18\ndirect\n0.749829 0.493259 0.921808 Mg\n0.749829 0.006741 0.578192 Mg\n0.250171 0.506741 0.078192 Mg\n0.250171 0.993259 0.421808 Mg\n0.754162 0.049653 0.285585 Mg\n0.754162 0.450347 0.214415 Mg\n0.245838 0.950347 0.714415 Mg\n0.245838 0.549653 0.785585 Mg\n0.755794 0.807633 0.103351 Mg\n0.755794 0.692367 0.396649 Mg\n0.244206 0.192367 0.896649 Mg\n0.244206 0.307633 0.603351 Mg\n0.251012 0.111102 0.153135 Mg\n0.251012 0.388898 0.346865 Mg\n0.748988 0.888898 0.846865 Mg\n0.748988 0.611102 0.653135 Mg\n0.313806 0.750000 0.250000 Mn\n0.686194 0.250000 0.750000 Mn\n0.747525 0.260802 0.456264 Mn\n0.747525 0.239198 0.043736 Mn\n0.252475 0.739198 0.543736 Mn\n0.252475 0.760802 0.956264 Mn\n0.750701 0.011616 0.430576 N\n0.750701 0.488384 0.069424 N\n0.249299 0.988384 0.569424 N\n0.249299 0.511616 0.930576 N\n0.725656 0.750000 0.250000 N\n0.274344 0.250000 0.750000 N\n0.254110 0.826446 0.073689 N\n0.254110 0.673554 0.426311 N\n0.745890 0.173554 0.926311 N\n0.745890 0.326446 0.573689 N\n0.244361 0.022892 0.282401 N\n0.244361 0.477108 0.217599 N\n0.755639 0.977108 0.717599 N\n0.755639 0.522892 0.782401 N\n0.751804 0.376434 0.358319 N\n0.751804 0.123566 0.141681 N\n0.248196 0.623566 0.641681 N\n0.248196 0.876434 0.858319 N\n",
"nsites": 40,
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"elements": [
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"Mn",
"N"
],
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"density": 3.518966730704997,
"density_atomic": 0.08733188819898138,
"volume": 458.0228462352947,
"volume_molar": 6.895695128311952,
"formula_full": "Mg16 Mn6 N18",
"formula_reduced": "Mg8(MnN3)3",
"formula_anonymous": "A3B8C9",
"energy": -257.9242732,
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"updated_at": "2021-11-28T01:36:31.643000Z",
"spacegroup": 13
},
{
"id": "mp-768874",
"created_at": "2022-09-04T14:44:11.155499Z",
"structure_string": "Li8 Cr2 Fe6 O16\n1.0\n1.497395 0.863778 4.900045\n5.969286 0.002457 0.005638\n-2.980418 10.334920 0.001109\nLi Cr Fe O\n8 2 6 16\ndirect\n0.999139 0.125467 0.750153 Li\n0.000221 0.999568 0.000401 Li\n0.002933 0.248976 0.500187 Li\n0.999797 0.375176 0.249999 Li\n0.000816 0.624399 0.749685 Li\n0.997300 0.500741 0.999864 Li\n0.999878 0.750566 0.499607 Li\n0.000005 0.874870 0.250090 Li\n0.501178 0.812227 0.373784 Cr\n0.498806 0.937841 0.126197 Cr\n0.498981 0.062838 0.875902 Fe\n0.499992 0.186987 0.624237 Fe\n0.501098 0.312696 0.374369 Fe\n0.500007 0.562978 0.875776 Fe\n0.498829 0.437396 0.125609 Fe\n0.501084 0.687095 0.624096 Fe\n0.273446 0.085842 0.310337 O\n0.727230 0.036035 0.438214 O\n0.270650 0.338366 0.811593 O\n0.728845 0.287205 0.939841 O\n0.726307 0.160922 0.189147 O\n0.270402 0.212353 0.062599 O\n0.271122 0.462785 0.560170 O\n0.729383 0.411553 0.688389 O\n0.273623 0.589195 0.310853 O\n0.729508 0.537792 0.437397 O\n0.271355 0.837486 0.810456 O\n0.725973 0.788890 0.941418 O\n0.272733 0.714051 0.061822 O\n0.274002 0.961080 0.558601 O\n0.726586 0.664202 0.189658 O\n0.728771 0.912423 0.689548 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.124010195944655,
"density_atomic": 0.10588227792399203,
"volume": 302.2224363454979,
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"formula_full": "Li8 Cr2 Fe6 O16",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -230.38908451,
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"updated_at": "2021-11-28T01:36:26.568000Z",
"spacegroup": 2
},
{
"id": "mp-767433",
"created_at": "2022-09-04T14:44:11.159297Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.589796 0.000000 0.000000\n0.268715 8.717726 0.000000\n0.146821 4.354452 7.572989\nLi V O F\n3 6 3 15\ndirect\n0.510545 0.334574 0.331257 Li\n0.995526 0.002612 0.996858 Li\n0.497088 0.664702 0.664597 Li\n0.987293 0.352335 0.008570 V\n0.513162 0.668202 0.004939 V\n0.986455 0.661914 0.353077 V\n0.511137 0.987382 0.326863 V\n0.513111 0.304764 0.688298 V\n0.987961 0.005849 0.659988 V\n0.744720 0.462387 0.097981 O\n0.732960 0.778658 0.431340 O\n0.764813 0.110944 0.764415 O\n0.759205 0.119619 0.108061 F\n0.266986 0.223194 0.213394 F\n0.746795 0.107309 0.433985 F\n0.773908 0.772015 0.118612 F\n0.264053 0.564473 0.226534 F\n0.265665 0.212579 0.556850 F\n0.233996 0.886327 0.222622 F\n0.733752 0.437449 0.459318 F\n0.256462 0.539282 0.562562 F\n0.252578 0.895189 0.545286 F\n0.234109 0.230849 0.890427 F\n0.742190 0.436410 0.787957 F\n0.730577 0.786749 0.771801 F\n0.255791 0.566932 0.889320 F\n0.239161 0.887301 0.884986 F\n",
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"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
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"updated_at": "2021-11-28T01:36:25.379000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:44:11.160053Z",
"structure_string": "Li6 Mn5 O12\n1.0\n4.319840 2.603968 0.000000\n-4.319840 2.603968 0.000000\n0.000000 1.335998 9.451200\nLi Mn O\n6 5 12\ndirect\n0.744373 0.255627 0.500000 Li\n0.818266 0.639927 0.264406 Li\n0.688661 0.861742 0.734712 Li\n0.360073 0.181734 0.735594 Li\n0.138258 0.311339 0.265288 Li\n0.081273 0.918727 0.500000 Li\n0.927680 0.072320 0.000000 Mn\n0.580308 0.419692 0.000000 Mn\n0.479747 0.984873 0.253648 Mn\n0.015127 0.520253 0.746352 Mn\n0.420610 0.579390 0.500000 Mn\n0.826893 0.311562 0.127151 O\n0.688438 0.173107 0.872849 O\n0.913627 0.764719 0.880434 O\n0.703377 0.552674 0.618149 O\n0.740693 0.931298 0.378724 O\n0.447326 0.296623 0.381851 O\n0.595067 0.726792 0.112000 O\n0.235281 0.086373 0.119566 O\n0.351765 0.842255 0.633338 O\n0.273208 0.404933 0.888000 O\n0.068702 0.259307 0.621276 O\n0.157745 0.648235 0.366662 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9698468429276836,
"density_atomic": 0.10817018747184835,
"volume": 212.6279018050683,
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"formula_full": "Li6 Mn5 O12",
"formula_reduced": "Li6Mn5O12",
"formula_anonymous": "A5B6C12",
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"spacegroup": 5
},
{
"id": "mp-1105220",
"created_at": "2022-09-04T14:44:10.665961Z",
"structure_string": "Ca1 Cu3 Ir4 O12\n1.0\n-3.764566 3.764566 3.764566\n3.764566 -3.764566 3.764566\n3.764566 3.764566 -3.764566\nCa Cu Ir O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.694660 0.830950 0.525610 O\n0.694660 0.169050 0.863709 O\n0.305340 0.830950 0.136291 O\n0.305340 0.169050 0.474390 O\n0.830950 0.525610 0.694660 O\n0.169050 0.863709 0.694660 O\n0.830950 0.136291 0.305340 O\n0.169050 0.474390 0.305340 O\n0.525610 0.694660 0.830950 O\n0.863709 0.694660 0.169050 O\n0.136291 0.305340 0.830950 O\n0.474390 0.305340 0.169050 O\n",
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"elements": [
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"Ir",
"O"
],
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"density": 9.271850029857895,
"density_atomic": 0.09371848462425637,
"volume": 213.40507243779706,
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"formula_full": "Ca1 Cu3 Ir4 O12",
"formula_reduced": "CaCu3(IrO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -135.22268332,
"energy_per_atom": -6.761134166,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:31.336000Z",
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}
]
}