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{
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"updated_at": "2021-11-28T01:35:32.160000Z",
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{
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"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.866980 0.000000 0.000000\n0.000000 4.034707 0.000000\n0.000000 0.000000 12.599688\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.190447 Ba\n0.500000 0.500000 0.767538 Ba\n0.500000 0.000000 0.927857 Li\n0.500000 0.500000 0.484017 Sm\n0.000000 0.000000 0.026784 Co\n0.000000 0.000000 0.360715 Cu\n0.000000 0.000000 0.612056 Cu\n0.500000 0.000000 0.380118 O\n0.500000 0.000000 0.620396 O\n0.000000 0.000000 0.168526 O\n0.000000 0.000000 0.874372 O\n0.000000 0.500000 0.372861 O\n0.000000 0.500000 0.613947 O\n0.000000 0.500000 0.022585 O\n",
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{
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{
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"structure_string": "Na12 Sr4 La4 Zn4 Si24 O68\n1.0\n5.272399 0.000000 0.000000\n0.000000 14.609381 0.000000\n0.000000 0.000000 19.985166\nNa Sr La Zn Si O\n12 4 4 4 24 68\ndirect\n0.004879 0.923726 0.671036 Na\n0.004879 0.076274 0.828964 Na\n0.995121 0.423726 0.828964 Na\n0.995121 0.576274 0.671036 Na\n0.995121 0.076274 0.328964 Na\n0.995121 0.923726 0.171036 Na\n0.004879 0.576274 0.171036 Na\n0.004879 0.423726 0.328964 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.250000 0.977253 Sr\n0.000000 0.750000 0.522747 Sr\n0.000000 0.750000 0.022747 Sr\n0.000000 0.250000 0.477253 Sr\n0.000000 0.250000 0.680779 La\n0.000000 0.750000 0.819221 La\n0.000000 0.750000 0.319221 La\n0.000000 0.250000 0.180779 La\n0.500000 0.250000 0.830413 Zn\n0.500000 0.750000 0.669587 Zn\n0.500000 0.750000 0.169587 Zn\n0.500000 0.250000 0.330413 Zn\n0.549345 0.889054 0.418514 Si\n0.549345 0.110946 0.081486 Si\n0.450655 0.389054 0.081486 Si\n0.450655 0.610946 0.418514 Si\n0.450655 0.110946 0.581486 Si\n0.450655 0.889054 0.918514 Si\n0.549345 0.610946 0.918514 Si\n0.549345 0.389054 0.581486 Si\n0.535473 0.897220 0.773925 Si\n0.535473 0.102780 0.726075 Si\n0.464527 0.397220 0.726075 Si\n0.464527 0.602780 0.773925 Si\n0.464527 0.102780 0.226075 Si\n0.464527 0.897220 0.273925 Si\n0.535473 0.602780 0.273925 Si\n0.535473 0.397220 0.226075 Si\n0.465700 0.901223 0.564685 Si\n0.465700 0.098777 0.935315 Si\n0.534300 0.401223 0.935315 Si\n0.534300 0.598777 0.564685 Si\n0.534300 0.098777 0.435315 Si\n0.534300 0.901223 0.064685 Si\n0.465700 0.598777 0.064685 Si\n0.465700 0.401223 0.435315 Si\n0.223770 0.815979 0.917395 O\n0.223770 0.184021 0.582605 O\n0.776230 0.315979 0.582605 O\n0.776230 0.684021 0.917395 O\n0.776230 0.184021 0.082605 O\n0.776230 0.815979 0.417395 O\n0.223770 0.684021 0.417395 O\n0.223770 0.315979 0.082605 O\n0.234499 0.882940 0.771350 O\n0.234499 0.117060 0.728650 O\n0.765501 0.382940 0.728650 O\n0.765501 0.617060 0.771350 O\n0.765501 0.117060 0.228650 O\n0.765501 0.882940 0.271350 O\n0.234499 0.617060 0.271350 O\n0.234499 0.382940 0.228650 O\n0.644644 0.881544 0.852846 O\n0.644644 0.118456 0.647154 O\n0.355356 0.381544 0.647154 O\n0.355356 0.618456 0.852846 O\n0.355356 0.118456 0.147154 O\n0.355356 0.881544 0.352846 O\n0.644644 0.618456 0.352846 O\n0.644644 0.381544 0.147154 O\n0.710375 0.823613 0.732718 O\n0.710375 0.176387 0.767282 O\n0.289625 0.323613 0.767282 O\n0.289625 0.676387 0.732718 O\n0.639254 0.118620 0.514653 O\n0.289625 0.176387 0.267282 O\n0.710375 0.676387 0.232718 O\n0.710375 0.323613 0.267282 O\n0.634525 0.000000 0.750000 O\n0.365475 0.500000 0.750000 O\n0.365475 0.000000 0.250000 O\n0.634525 0.500000 0.250000 O\n0.768431 0.897876 0.567793 O\n0.768431 0.102124 0.932207 O\n0.231569 0.397876 0.932207 O\n0.231569 0.602124 0.567793 O\n0.231569 0.102124 0.432207 O\n0.231569 0.897876 0.067793 O\n0.768431 0.602124 0.067793 O\n0.768431 0.397876 0.432207 O\n0.360746 0.881380 0.485347 O\n0.360746 0.118620 0.014653 O\n0.639254 0.381380 0.014653 O\n0.639254 0.618620 0.485347 O\n0.338118 0.504247 0.417990 O\n0.338118 0.495753 0.082010 O\n0.661882 0.004247 0.082010 O\n0.661882 0.995753 0.417990 O\n0.661882 0.495753 0.582010 O\n0.661882 0.504247 0.917990 O\n0.338118 0.995753 0.917990 O\n0.338118 0.004247 0.582010 O\n0.302497 0.329028 0.390771 O\n0.302497 0.670972 0.109229 O\n0.697503 0.829028 0.109229 O\n0.697503 0.170972 0.390771 O\n0.697503 0.670972 0.609229 O\n0.697503 0.329028 0.890771 O\n0.302497 0.170972 0.890771 O\n0.302497 0.829028 0.609229 O\n0.360746 0.381380 0.514653 O\n0.360746 0.618620 0.985347 O\n0.639254 0.881380 0.985347 O\n0.289625 0.823613 0.232718 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Na",
"Sr",
"La",
"Zn",
"Si",
"O"
],
"chemical_system": "La-Na-O-Si-Sr-Zn",
"density": 3.457913676807991,
"density_atomic": 0.0753546652772297,
"volume": 1539.3871046103936,
"volume_molar": 7.991729162148824,
"formula_full": "Na12 Sr4 La4 Zn4 Si24 O68",
"formula_reduced": "Na3SrLaZnSi6O17",
"formula_anonymous": "ABCD3E6F17",
"energy": -875.94114247,
"energy_per_atom": -7.551216745431035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.22514247,
"band_gap": 4.516100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0314933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.456000Z",
"spacegroup": 54
},
{
"id": "mp-695946",
"created_at": "2022-09-04T14:41:34.631067Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.848866 4.848866 4.519418\n4.848866 -4.848866 4.519418\n4.848866 4.848866 -4.519418\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n0.000432 0.000432 0.000000 Ni\n0.545635 0.886228 0.351644 H\n0.534584 0.193991 0.648356 H\n0.886228 0.534584 0.340593 H\n0.193991 0.545635 0.659407 H\n0.393565 0.621173 0.216236 H\n0.404937 0.177329 0.783764 H\n0.621173 0.404937 0.227608 H\n0.177329 0.393565 0.772392 H\n0.039543 0.459358 0.019921 H\n0.439438 0.019622 0.980079 H\n0.459358 0.439438 0.419815 H\n0.019622 0.039543 0.580185 H\n0.944743 0.613541 0.993126 H\n0.620415 0.951617 0.006874 H\n0.613541 0.620415 0.668799 H\n0.951617 0.944743 0.331201 H\n0.246716 0.769446 0.175152 C\n0.594294 0.071564 0.824848 C\n0.769446 0.594294 0.522730 C\n0.071564 0.246716 0.477270 C\n0.280407 0.001998 0.220392 S\n0.781606 0.060015 0.779608 S\n0.001998 0.781606 0.721591 S\n0.060015 0.280407 0.278409 S\n0.405718 0.757831 0.261280 N\n0.496551 0.144438 0.738720 N\n0.757831 0.496551 0.352112 N\n0.144438 0.405718 0.647888 N\n0.064787 0.600409 0.054156 N\n0.546253 0.010631 0.945844 N\n0.600409 0.546253 0.535622 N\n0.010631 0.064787 0.464378 N\n0.733500 0.733500 0.000000 Cl\n0.281281 0.281281 0.000000 Cl\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Ni-S",
"density": 1.6958945641334642,
"density_atomic": 0.08234650611853206,
"volume": 425.03321209062517,
"volume_molar": 7.313170945384797,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -199.74791063,
"energy_per_atom": -5.707083160857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.61991063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.095000Z",
"spacegroup": 79
}
]
}