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{
"id": "mp-1094498",
"created_at": "2022-09-04T14:43:24.627766Z",
"structure_string": "Mg5 Ti1\n1.0\n2.741239 -4.747965 0.000000\n2.741239 4.747965 0.000000\n0.000000 0.000000 5.037136\nMg Ti\n5 1\ndirect\n0.670053 0.000000 0.000000 Mg\n0.329947 0.329947 0.000000 Mg\n0.000000 0.670053 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n",
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{
"id": "mp-686310",
"created_at": "2022-09-04T14:43:24.633186Z",
"structure_string": "Ba2 Na4 Al8 Si8 O32\n1.0\n4.327392 9.824126 0.000000\n-4.327392 9.824126 0.000000\n0.000000 5.152417 8.657955\nBa Na Al Si O\n2 4 8 8 32\ndirect\n0.751699 0.246737 0.250051 Ba\n0.246737 0.751699 0.750051 Ba\n0.964206 0.537431 0.822583 Na\n0.537431 0.964206 0.322583 Na\n0.462994 0.037649 0.675188 Na\n0.037649 0.462994 0.175188 Na\n0.733548 0.084692 0.652668 Al\n0.587566 0.228560 0.028755 Al\n0.685844 0.625190 0.647957 Al\n0.625190 0.685844 0.147957 Al\n0.228560 0.587566 0.528755 Al\n0.084692 0.733548 0.152668 Al\n0.187928 0.125572 0.038626 Al\n0.125572 0.187928 0.538626 Al\n0.862421 0.821184 0.466008 Si\n0.821184 0.862421 0.966008 Si\n0.919511 0.262719 0.853248 Si\n0.762174 0.419732 0.464689 Si\n0.362516 0.323421 0.847647 Si\n0.323421 0.362516 0.347647 Si\n0.419732 0.762174 0.964689 Si\n0.262719 0.919511 0.353248 Si\n0.930516 0.873517 0.278025 O\n0.873517 0.930516 0.778025 O\n0.000353 0.239749 0.974284 O\n0.751169 0.995588 0.528832 O\n0.954576 0.359693 0.447511 O\n0.663764 0.015293 0.054667 O\n0.753145 0.254705 0.529698 O\n0.758488 0.247008 0.961288 O\n0.853143 0.458124 0.743699 O\n0.520014 0.162098 0.764292 O\n0.740590 0.500201 0.285330 O\n0.502836 0.244989 0.224049 O\n0.783495 0.721990 0.004188 O\n0.619817 0.562690 0.572024 O\n0.721990 0.783495 0.504188 O\n0.431641 0.374714 0.915494 O\n0.562690 0.619817 0.072024 O\n0.374714 0.431641 0.415494 O\n0.500201 0.740590 0.785330 O\n0.244989 0.502836 0.724049 O\n0.458124 0.853143 0.243699 O\n0.162098 0.520014 0.264292 O\n0.254705 0.753145 0.029698 O\n0.247008 0.758488 0.461288 O\n0.359693 0.954576 0.947511 O\n0.015293 0.663764 0.554667 O\n0.239749 0.000353 0.474284 O\n0.995588 0.751169 0.028832 O\n0.283925 0.224027 0.488187 O\n0.121143 0.064220 0.242766 O\n0.224027 0.283925 0.988187 O\n0.064220 0.121143 0.742766 O\n",
"nsites": 54,
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],
"chemical_system": "Al-Ba-Na-O-Si",
"density": 2.975577556171631,
"density_atomic": 0.07335475622369307,
"volume": 736.1485850396484,
"volume_molar": 8.209611850710356,
"formula_full": "Ba2 Na4 Al8 Si8 O32",
"formula_reduced": "BaNa2Al4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -418.85685527,
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"energy_uncorrected": -396.87285527,
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"spacegroup": 9
},
{
"id": "mp-1095090",
"created_at": "2022-09-04T14:43:24.637991Z",
"structure_string": "Ba1 Mn2 O5\n1.0\n0.000000 4.147138 0.000000\n0.000000 0.000000 3.850145\n6.120105 -2.073569 0.000000\nBa Mn O\n1 2 5\ndirect\n0.991390 0.000000 0.000000 Ba\n0.656176 0.500000 0.328545 Mn\n0.327631 0.500000 0.671455 Mn\n0.491390 0.500000 0.000000 O\n0.814943 0.500000 0.642036 O\n0.172907 0.500000 0.357964 O\n0.638121 0.000000 0.290680 O\n0.347441 0.000000 0.709320 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ba-Mn-O",
"density": 5.560041917825055,
"density_atomic": 0.08186637130133788,
"volume": 97.72022226993786,
"volume_molar": 7.356061670100657,
"formula_full": "Ba1 Mn2 O5",
"formula_reduced": "BaMn2O5",
"formula_anonymous": "AB2C5",
"energy": -61.4407027,
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"updated_at": "2021-11-28T01:36:17.518000Z",
"spacegroup": 65
},
{
"id": "mp-778419",
"created_at": "2022-09-04T14:43:24.638955Z",
"structure_string": "Na14 Cu2 O9\n1.0\n3.328898 -5.765820 0.000000\n3.328898 5.765820 0.000000\n0.000000 0.000000 9.289716\nNa Cu O\n14 2 9\ndirect\n0.034217 0.675665 0.906895 Na\n0.317262 0.940823 0.594639 Na\n0.059177 0.376439 0.594639 Na\n0.000000 0.000000 0.253766 Na\n0.000000 0.000000 0.746234 Na\n0.324335 0.358552 0.906895 Na\n0.641448 0.965783 0.906895 Na\n0.376439 0.317262 0.405361 Na\n0.623561 0.682738 0.594639 Na\n0.358552 0.034217 0.093105 Na\n0.675665 0.641448 0.093105 Na\n0.940823 0.623561 0.405361 Na\n0.682738 0.059177 0.405361 Na\n0.965783 0.324335 0.093105 Na\n0.333333 0.666667 0.259294 Cu\n0.666667 0.333333 0.740706 Cu\n0.304799 0.947560 0.335864 O\n0.052440 0.357239 0.335864 O\n0.333333 0.666667 0.044186 O\n0.000000 0.000000 0.000000 O\n0.357239 0.304799 0.664136 O\n0.642761 0.695201 0.335864 O\n0.666667 0.333333 0.955814 O\n0.947560 0.642761 0.664136 O\n0.695201 0.052440 0.664136 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 2.761012122198888,
"density_atomic": 0.07010451794046273,
"volume": 356.6103973674223,
"volume_molar": 8.5902320377046,
"formula_full": "Na14 Cu2 O9",
"formula_reduced": "Na14Cu2O9",
"formula_anonymous": "A2B9C14",
"energy": -104.93455256,
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"updated_at": "2021-11-28T01:36:18.571000Z",
"spacegroup": 147
},
{
"id": "mp-675077",
"created_at": "2022-09-04T14:43:24.646597Z",
"structure_string": "Mn4 Cr2 O8\n1.0\n5.291750 -0.082748 -2.948344\n-1.730988 5.001314 -2.948344\n-0.012554 -0.017341 6.021671\nMn Cr O\n4 2 8\ndirect\n0.125000 0.375000 0.750000 Mn\n0.999273 0.000727 0.000000 Mn\n0.250727 0.749273 0.500000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Cr\n0.625000 0.375000 0.250000 Cr\n0.398379 0.157874 0.781649 O\n0.389256 0.607580 0.771760 O\n0.392420 0.610744 0.228240 O\n0.407874 0.148379 0.281649 O\n0.860744 0.142420 0.728240 O\n0.851621 0.592126 0.718351 O\n0.842126 0.601621 0.218351 O\n0.857580 0.139256 0.271760 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.74892810248744,
"density_atomic": 0.08863115094554044,
"volume": 157.95800743468087,
"volume_molar": 6.794609678148391,
"formula_full": "Mn4 Cr2 O8",
"formula_reduced": "Mn2CrO4",
"formula_anonymous": "AB2C4",
"energy": -125.79218724,
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"spacegroup": 74
},
{
"id": "mp-1247258",
"created_at": "2022-09-04T14:43:24.654849Z",
"structure_string": "Mg2 Mo1 W3 S8\n1.0\n6.102061 -0.007644 3.526919\n2.027239 5.927615 3.521765\n-0.001748 -0.011005 7.054674\nMg Mo W S\n2 1 3 8\ndirect\n0.855175 0.937133 0.855187 Mg\n0.096654 0.211234 0.096503 Mg\n0.537903 0.886852 0.537409 Mo\n0.469733 0.519409 0.469907 W\n0.470178 0.518980 0.040470 W\n0.040419 0.519026 0.470225 W\n0.771951 0.703599 0.771589 S\n0.283534 0.225796 0.705569 S\n0.235993 0.793129 0.235111 S\n0.705408 0.225855 0.284042 S\n0.722439 0.330837 0.722725 S\n0.253229 0.701843 0.772581 S\n0.284683 0.224429 0.285453 S\n0.772704 0.701873 0.253229 S\n",
"nsites": 14,
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"elements": [
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"W",
"S"
],
"chemical_system": "Mg-Mo-S-W",
"density": 6.1916302146600595,
"density_atomic": 0.05479966846094586,
"volume": 255.47599818012395,
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"formula_full": "Mg2 Mo1 W3 S8",
"formula_reduced": "Mg2MoW3S8",
"formula_anonymous": "AB2C3D8",
"energy": -99.82495178,
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"updated_at": "2021-11-28T01:36:16.695000Z",
"spacegroup": 160
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{
"id": "mp-1113490",
"created_at": "2022-09-04T14:43:24.656728Z",
"structure_string": "Cs2 Cu1 Au1 Cl6\n1.0\n0.000000 5.090872 5.090872\n5.090872 0.000000 5.090872\n5.090872 5.090872 0.000000\nCs Cu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742826 0.257174 0.257174 Cl\n0.257174 0.257174 0.742826 Cl\n0.257174 0.742826 0.742826 Cl\n0.257174 0.742826 0.257174 Cl\n0.742826 0.257174 0.742826 Cl\n0.742826 0.742826 0.257174 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Cs-Cu",
"density": 4.650625612889916,
"density_atomic": 0.03789600868602684,
"volume": 263.88003240265346,
"volume_molar": 15.891226988821401,
"formula_full": "Cs2 Cu1 Au1 Cl6",
"formula_reduced": "Cs2CuAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.19078693,
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"spacegroup": 225
},
{
"id": "mp-1173968",
"created_at": "2022-09-04T14:43:24.657548Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n2.884114 0.003658 0.844234\n-2.038423 14.959903 1.651298\n-2.857326 -0.067454 4.326808\nLi Mn Co O\n6 4 2 12\ndirect\n0.250569 0.250492 0.250608 Li\n0.750119 0.748962 0.751168 Li\n0.751849 0.080246 0.424899 Li\n0.250639 0.579081 0.923142 Li\n0.749353 0.421704 0.076316 Li\n0.248089 0.920814 0.574121 Li\n0.000586 0.664783 0.336822 Mn\n0.497928 0.834308 0.161477 Mn\n0.502583 0.165470 0.838953 Mn\n0.999275 0.334932 0.663741 Mn\n0.499923 0.499524 0.500494 Co\n0.999941 0.999560 0.000160 Co\n0.117586 0.130820 0.101241 O\n0.615858 0.630205 0.599797 O\n0.384569 0.370076 0.400955 O\n0.883488 0.869548 0.899424 O\n0.610090 0.288288 0.932286 O\n0.108663 0.787888 0.429523 O\n0.891175 0.211994 0.570308 O\n0.388271 0.711494 0.067352 O\n0.116572 0.449987 0.783177 O\n0.616366 0.949452 0.281187 O\n0.383191 0.050466 0.716846 O\n0.883315 0.549906 0.216003 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.249518957730227,
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"volume": 223.22413181440166,
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"formula_full": "Li6 Mn4 Co2 O12",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -169.16752508000002,
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"updated_at": "2021-11-28T01:36:17.091000Z",
"spacegroup": 12
},
{
"id": "mp-1370917",
"created_at": "2022-09-04T14:43:24.874995Z",
"structure_string": "Li5 Mn3 Sn2 O10\n1.0\n5.340534 0.000000 0.000000\n-1.095464 5.278120 0.000000\n-1.567789 -2.817462 7.463410\nLi Mn Sn O\n5 3 2 10\ndirect\n0.228023 0.505868 0.399306 Li\n0.399693 0.500952 0.783371 Li\n0.500000 0.000000 0.500000 Li\n0.600307 0.499048 0.216629 Li\n0.771977 0.494132 0.600694 Li\n0.000000 0.500000 0.000000 Mn\n0.692445 0.993666 0.895207 Mn\n0.307555 0.006334 0.104793 Mn\n0.101445 0.010319 0.694449 Sn\n0.898555 0.989681 0.305551 Sn\n0.056342 0.234207 0.844136 O\n0.323585 0.749125 0.940577 O\n0.144259 0.776517 0.547324 O\n0.219374 0.266241 0.228940 O\n0.447833 0.239197 0.656411 O\n0.552167 0.760803 0.343589 O\n0.780626 0.733759 0.771060 O\n0.855741 0.223483 0.452676 O\n0.676415 0.250875 0.059423 O\n0.943658 0.765793 0.155864 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.711655620283318,
"density_atomic": 0.09506677282304588,
"volume": 210.37844670742462,
"volume_molar": 6.334643094711348,
"formula_full": "Li5 Mn3 Sn2 O10",
"formula_reduced": "Li5Mn3(SnO5)2",
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"energy": -107.6918895,
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"spacegroup": 2
},
{
"id": "mp-1247335",
"created_at": "2022-09-04T14:43:24.908221Z",
"structure_string": "Mn2 Se1 N2\n1.0\n3.185903 0.008939 -0.007398\n-1.585210 2.745664 0.000000\n-0.021301 -0.012298 6.402383\nMn Se N\n2 1 2\ndirect\n0.663262 0.331631 0.680583 Mn\n0.336738 0.668369 0.319417 Mn\n0.000000 0.000000 0.000000 Se\n0.671541 0.335770 0.368068 N\n0.328459 0.664230 0.631932 N\n",
"nsites": 5,
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"elements": [
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"density": 6.419296315224963,
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"formula_full": "Mn2 Se1 N2",
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"energy": -39.38291478,
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{
"id": "mp-1179986",
"created_at": "2022-09-04T14:43:24.911678Z",
"structure_string": "P4 Pb2 O16\n1.0\n5.454446 0.000000 0.000000\n-2.701265 7.687715 0.000000\n-2.663684 -3.264797 7.525544\nP Pb O\n4 2 16\ndirect\n0.852653 0.213343 0.925164 P\n0.147347 0.786657 0.074836 P\n0.857598 0.746463 0.531853 P\n0.142402 0.253537 0.468147 P\n0.471666 0.713702 0.792400 Pb\n0.528334 0.286298 0.207600 Pb\n0.186200 0.326203 0.029434 O\n0.813800 0.673797 0.970566 O\n0.774691 0.236471 0.746286 O\n0.225309 0.763529 0.253714 O\n0.762763 0.009443 0.910872 O\n0.237237 0.990557 0.089128 O\n0.704581 0.311998 0.016861 O\n0.295419 0.688002 0.983139 O\n0.592505 0.694363 0.569763 O\n0.407495 0.305637 0.430237 O\n0.804891 0.595984 0.359705 O\n0.195109 0.404016 0.640295 O\n0.864787 0.942352 0.500603 O\n0.135213 0.057648 0.499397 O\n0.144865 0.810149 0.686540 O\n0.855135 0.189851 0.313460 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 4.179649682370052,
"density_atomic": 0.06971670616773562,
"volume": 315.5628142710712,
"volume_molar": 8.638016755282397,
"formula_full": "P4 Pb2 O16",
"formula_reduced": "P2PbO8",
"formula_anonymous": "AB2C8",
"energy": -141.92330991999998,
"energy_per_atom": -6.451059541818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.34730992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.828000Z",
"spacegroup": 2
},
{
"id": "mp-1094750",
"created_at": "2022-09-04T14:43:24.949705Z",
"structure_string": "Y1 Mg3\n1.0\n1.653993 -2.864799 0.000000\n1.653993 2.864799 0.000000\n0.000000 0.000000 10.932285\nY Mg\n1 3\ndirect\n0.666667 0.333333 0.500000 Y\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.242118 Mg\n0.333333 0.666667 0.757882 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.5936705522753365,
"density_atomic": 0.038609237700251264,
"volume": 103.60214907775733,
"volume_molar": 15.597668119618971,
"formula_full": "Y1 Mg3",
"formula_reduced": "YMg3",
"formula_anonymous": "AB3",
"energy": -11.11269115,
"energy_per_atom": -2.7781727875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.11269115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0118467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.416000Z",
"spacegroup": 187
}
]
}