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{
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{
"id": "mp-548615",
"created_at": "2022-09-04T14:39:30.544463Z",
"structure_string": "Ba2 Zn1 W1 O6\n1.0\n0.000000 4.130252 4.130252\n4.130252 0.000000 4.130252\n4.130252 4.130252 0.000000\nBa Zn W O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.762340 0.237660 0.762340 O\n0.237660 0.762340 0.237660 O\n0.237660 0.762340 0.762340 O\n0.762340 0.762340 0.237660 O\n0.762340 0.237660 0.237660 O\n0.237660 0.237660 0.762340 O\n",
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"elements": [
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"Zn",
"W",
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"density_atomic": 0.07096437036463213,
"volume": 140.91578560646107,
"volume_molar": 8.486146962280905,
"formula_full": "Ba2 Zn1 W1 O6",
"formula_reduced": "Ba2ZnWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1246200",
"created_at": "2022-09-04T14:39:38.752345Z",
"structure_string": "Os8 Pb12 N16\n1.0\n6.519573 0.000000 0.000000\n0.000000 10.469747 0.000000\n0.000000 0.000000 10.319045\nOs Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.754536 Os\n0.750000 -0.000000 0.745464 Os\n0.250000 0.500000 0.245464 Os\n0.250000 -0.000000 0.254536 Os\n0.792236 0.250000 0.750000 Os\n0.707764 0.750000 0.750000 Os\n0.207764 0.750000 0.250000 Os\n0.292236 0.250000 0.250000 Os\n0.810898 0.155158 0.387415 Pb\n0.689102 0.844842 0.387415 Pb\n0.810898 0.344842 0.112585 Pb\n0.689102 0.655158 0.112585 Pb\n0.189102 0.844842 0.612585 Pb\n0.310898 0.155158 0.612585 Pb\n0.189102 0.655158 0.887415 Pb\n0.310898 0.344842 0.887415 Pb\n0.750000 0.500000 0.409537 Pb\n0.750000 -0.000000 0.090463 Pb\n0.250000 0.500000 0.590463 Pb\n0.250000 -0.000000 0.909537 Pb\n0.909846 0.390568 0.648146 N\n0.590154 0.609432 0.648146 N\n0.909846 0.109432 0.851854 N\n0.590154 0.890568 0.851854 N\n0.090154 0.609432 0.351854 N\n0.409846 0.390568 0.351854 N\n0.090154 0.890568 0.148146 N\n0.409846 0.109432 0.148146 N\n0.681881 0.361381 0.886688 N\n0.818119 0.638619 0.886688 N\n0.681881 0.138619 0.613312 N\n0.818119 0.861381 0.613312 N\n0.318119 0.638619 0.113312 N\n0.181881 0.361381 0.113312 N\n0.318119 0.861381 0.386688 N\n0.181881 0.138619 0.386688 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Os",
"Pb",
"N"
],
"chemical_system": "N-Os-Pb",
"density": 9.977817110624251,
"density_atomic": 0.05111020875095759,
"volume": 704.3602614776155,
"volume_molar": 11.78265733435724,
"formula_full": "Os8 Pb12 N16",
"formula_reduced": "Os2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -252.9194749,
"energy_per_atom": -7.025540969444445,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.986000Z",
"spacegroup": 52
},
{
"id": "mp-772500",
"created_at": "2022-09-04T14:39:07.740044Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8159306121578678,
"density_atomic": 0.08387386435402637,
"volume": 619.9785880916519,
"volume_molar": 7.179996780142284,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.40261456,
"energy_per_atom": -7.219281049230769,
"energy_above_hull": null,
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"energy_uncorrected": -349.49461456,
"band_gap": 3.4684,
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"is_magnetic": true,
"total_magnetization": 20.0043901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.984000Z",
"spacegroup": 1
},
{
"id": "mp-755371",
"created_at": "2022-09-04T14:39:28.669702Z",
"structure_string": "Li2 Mn1 Cu1 O4\n1.0\n5.090076 -0.287471 -0.000028\n1.969192 4.702530 -0.000023\n-3.529651 -2.207537 2.942795\nLi Mn Cu O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.999999 0.000000 Mn\n0.750000 0.250001 0.500000 Cu\n0.516611 0.016610 0.499999 O\n0.231139 0.231139 0.000000 O\n0.983390 0.483389 0.500001 O\n0.768861 0.768861 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.522168252905709,
"density_atomic": 0.11094979936357423,
"volume": 72.10468199031705,
"volume_molar": 5.4278068050090775,
"formula_full": "Li2 Mn1 Cu1 O4",
"formula_reduced": "Li2MnCuO4",
"formula_anonymous": "ABC2D4",
"energy": -51.268232870000006,
"energy_per_atom": -6.408529108750001,
"energy_above_hull": null,
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"energy_uncorrected": -46.85223287,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.983000Z",
"spacegroup": 119
},
{
"id": "mp-1224939",
"created_at": "2022-09-04T14:39:22.798291Z",
"structure_string": "Ga6 Cu6 Te8 Se4\n1.0\n2.984182 18.016880 0.000000\n-2.984182 18.016880 0.000000\n0.000000 0.975749 5.878986\nGa Cu Te Se\n6 6 8 4\ndirect\n0.084878 0.838352 0.289670 Ga\n0.740618 0.511049 0.634215 Ga\n0.406055 0.180265 0.968221 Ga\n0.161648 0.915122 0.710330 Ga\n0.819735 0.593945 0.031779 Ga\n0.488951 0.259382 0.365785 Ga\n0.587970 0.335425 0.787830 Cu\n0.261739 0.990837 0.113752 Cu\n0.928982 0.657533 0.445200 Cu\n0.009163 0.738261 0.886248 Cu\n0.664575 0.412030 0.212170 Cu\n0.342467 0.071018 0.554800 Cu\n0.052003 0.281355 0.333355 Te\n0.718645 0.947997 0.666645 Te\n0.792865 0.042673 0.068203 Te\n0.457088 0.707233 0.406240 Te\n0.124920 0.375009 0.736903 Te\n0.292767 0.542912 0.593760 Te\n0.957327 0.207135 0.931797 Te\n0.624991 0.875080 0.263097 Te\n0.871317 0.128683 0.500000 Se\n0.533315 0.799238 0.833783 Se\n0.200762 0.466685 0.166217 Se\n0.377216 0.622784 0.000000 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ga",
"Cu",
"Te",
"Se"
],
"chemical_system": "Cu-Ga-Se-Te",
"density": 5.611315298654991,
"density_atomic": 0.03796417158886871,
"volume": 632.1749954116456,
"volume_molar": 15.862695030505348,
"formula_full": "Ga6 Cu6 Te8 Se4",
"formula_reduced": "Ga3Cu3(Te2Se)2",
"formula_anonymous": "A2B3C3D4",
"energy": -95.15636493,
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"updated_at": "2021-11-28T01:34:34.980000Z",
"spacegroup": 5
},
{
"id": "mp-1021425",
"created_at": "2022-09-04T14:39:43.362398Z",
"structure_string": "Rb2 Mg12 Sn2\n1.0\n5.224371 0.000000 0.000000\n0.000000 7.053437 0.000000\n0.000000 0.000000 12.196346\nRb Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.167508 Rb\n0.500000 0.000000 0.667508 Rb\n0.000000 0.216430 0.073511 Mg\n0.000000 0.783570 0.073511 Mg\n0.000000 0.500000 0.832439 Mg\n0.500000 0.241591 0.918714 Mg\n0.500000 0.758409 0.918714 Mg\n0.500000 0.500000 0.661381 Mg\n0.000000 0.716430 0.573511 Mg\n0.000000 0.283570 0.573511 Mg\n0.000000 0.000000 0.332439 Mg\n0.500000 0.741591 0.418714 Mg\n0.500000 0.258409 0.418714 Mg\n0.500000 0.000000 0.161381 Mg\n0.000000 0.500000 0.354223 Sn\n0.000000 0.000000 0.854223 Sn\n",
"nsites": 16,
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"elements": [
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"Mg",
"Sn"
],
"chemical_system": "Mg-Rb-Sn",
"density": 2.5863796693761993,
"density_atomic": 0.035600446465863474,
"volume": 449.4325658343096,
"volume_molar": 16.91591358488862,
"formula_full": "Rb2 Mg12 Sn2",
"formula_reduced": "RbMg6Sn",
"formula_anonymous": "ABC6",
"energy": -26.54534651,
"energy_per_atom": -1.659084156875,
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"updated_at": "2021-11-28T01:34:34.980000Z",
"spacegroup": 38
},
{
"id": "mp-1174591",
"created_at": "2022-09-04T14:39:32.838085Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.082728 0.000000 0.000000\n0.902689 6.575634 0.000000\n1.802777 0.342425 7.522038\nLi Mn Co O\n8 2 4 14\ndirect\n0.781123 0.431371 0.925411 Li\n0.924290 0.136949 0.648481 Li\n0.638814 0.717752 0.206236 Li\n0.505645 0.997328 0.510688 Li\n0.357698 0.280505 0.785231 Li\n0.225296 0.583418 0.067218 Li\n0.067261 0.852278 0.356820 Li\n0.572505 0.858551 0.856797 Li\n0.001905 0.995035 0.000820 Mn\n0.285059 0.429297 0.427513 Mn\n0.132166 0.724604 0.715589 Co\n0.434755 0.134945 0.134785 Co\n0.706188 0.578662 0.582511 Co\n0.856513 0.286198 0.285985 Co\n0.685532 0.138829 0.913527 O\n0.839252 0.842852 0.608373 O\n0.524531 0.422539 0.193644 O\n0.393976 0.692632 0.462932 O\n0.229783 0.993187 0.765283 O\n0.090984 0.265648 0.044417 O\n0.977176 0.551759 0.336080 O\n0.909649 0.733516 0.965861 O\n0.048721 0.437041 0.662396 O\n0.759303 0.007091 0.237008 O\n0.598413 0.293759 0.516865 O\n0.465966 0.571689 0.802601 O\n0.297232 0.877373 0.103756 O\n0.190264 0.165193 0.383171 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.129032973483896,
"density_atomic": 0.11137507427435564,
"volume": 251.40275041277403,
"volume_molar": 5.407081251560262,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.01320838,
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"updated_at": "2021-11-28T01:34:34.978000Z",
"spacegroup": 1
},
{
"id": "mp-677177",
"created_at": "2022-09-04T14:39:25.397138Z",
"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n5.338354 0.000000 0.000000\n0.092754 5.378281 0.000000\n0.141428 0.420578 18.604216\nRb Al H N F\n1 6 20 5 24\ndirect\n0.608738 0.915918 0.170973 Rb\n0.776622 0.150878 0.663548 Al\n0.014784 0.013804 0.005616 Al\n0.086982 0.830296 0.328083 Al\n0.259998 0.642286 0.652805 Al\n0.506574 0.511727 0.999894 Al\n0.606667 0.337395 0.338322 Al\n0.886684 0.480395 0.823962 H\n0.427141 0.177432 0.884813 H\n0.070528 0.159111 0.479306 H\n0.286078 0.195171 0.760269 H\n0.598288 0.047608 0.821192 H\n0.651492 0.963956 0.904898 H\n0.168051 0.166542 0.780128 H\n0.442896 0.791876 0.743005 H\n0.379004 0.872991 0.868476 H\n0.485879 0.750074 0.415557 H\n0.092150 0.853545 0.411628 H\n0.974514 0.684451 0.523959 H\n0.680581 0.804113 0.524441 H\n0.726293 0.496034 0.510771 H\n0.780281 0.615317 0.590876 H\n0.524456 0.440615 0.152994 H\n0.143208 0.540281 0.193896 H\n0.885343 0.375221 0.200639 H\n0.111260 0.261502 0.147893 H\n0.145389 0.265488 0.238493 H\n0.998920 0.551409 0.864159 N\n0.218424 0.234979 0.507625 N\n0.507870 0.010696 0.870175 N\n0.789279 0.649287 0.536855 N\n0.077100 0.361651 0.194296 N\n0.528584 0.510537 0.908398 F\n0.317768 0.663954 0.758316 F\n0.017677 0.412867 0.660595 F\n0.512538 0.409814 0.658382 F\n0.765276 0.135536 0.572739 F\n0.658106 0.359142 0.426423 F\n0.983035 0.041090 0.915077 F\n0.359534 0.128741 0.315538 F\n0.765617 0.170360 0.756524 F\n0.839785 0.103551 0.310298 F\n0.022459 0.888339 0.669410 F\n0.133751 0.837890 0.234549 F\n0.524507 0.895719 0.674681 F\n0.042447 0.005073 0.100727 F\n0.282082 0.712512 0.563526 F\n0.748438 0.770577 0.014977 F\n0.585665 0.886998 0.426313 F\n0.263934 0.763339 0.001557 F\n0.368094 0.590368 0.331081 F\n0.848192 0.581179 0.314300 F\n0.582049 0.392169 0.211492 F\n0.453208 0.518397 0.101198 F\n0.751087 0.270832 0.020062 F\n0.264958 0.264300 0.004822 F\n",
"nsites": 56,
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"elements": [
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"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N-Rb",
"density": 2.46683340976902,
"density_atomic": 0.1048397061775508,
"volume": 534.1487690280385,
"volume_molar": 5.744141203334957,
"formula_full": "Rb1 Al6 H20 N5 F24",
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"energy": -289.56100372000003,
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"updated_at": "2021-11-28T01:34:34.977000Z",
"spacegroup": 1
},
{
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{
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