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{
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"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.400874 2.407921 2.408518\n2.240214 -4.795207 7.288926\n4.482366 2.494716 2.493761\nLi Mn Cd O\n1 9 1 10\ndirect\n0.018578 0.799585 0.879640 Li\n0.532718 0.397741 0.334771 Mn\n0.038328 0.044341 0.024883 Mn\n0.526805 0.026716 0.518472 Mn\n0.038207 0.555096 0.269783 Mn\n0.030668 0.195759 0.446940 Mn\n0.533227 0.202389 0.932568 Mn\n0.526803 0.573186 0.745395 Mn\n0.031020 0.403799 0.843284 Mn\n0.853995 0.799987 0.426612 Mn\n0.483578 0.800075 0.047059 Cd\n0.785537 0.048305 0.262951 O\n0.775375 0.404523 0.082846 O\n0.775445 0.195164 0.687470 O\n0.785698 0.551465 0.511846 O\n0.286404 0.205791 0.188425 O\n0.108550 0.799749 0.223134 O\n0.680654 0.799966 0.709492 O\n0.260163 0.022221 0.761295 O\n0.286573 0.393884 0.594693 O\n0.260724 0.577132 0.984632 O\n",
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{
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"structure_string": "Sm8 Ge4 B8 O32\n1.0\n4.481190 0.000000 0.000000\n0.000000 9.478485 0.000000\n0.000000 0.000000 13.718543\nSm Ge B O\n8 4 8 32\ndirect\n0.459317 0.525530 0.640254 Sm\n0.040683 0.025530 0.859746 Sm\n0.040683 0.474470 0.140254 Sm\n0.459317 0.974470 0.359746 Sm\n0.540683 0.474470 0.359746 Sm\n0.959317 0.974470 0.140254 Sm\n0.959317 0.525530 0.859746 Sm\n0.540683 0.025530 0.640254 Sm\n0.923493 0.750000 0.500000 Ge\n0.576507 0.250000 0.000000 Ge\n0.076507 0.250000 0.500000 Ge\n0.423493 0.750000 0.000000 Ge\n0.531342 0.703861 0.200503 B\n0.968658 0.203861 0.299497 B\n0.968658 0.296139 0.700503 B\n0.531342 0.796139 0.799497 B\n0.468658 0.296139 0.799497 B\n0.031342 0.796139 0.700503 B\n0.031342 0.703861 0.299497 B\n0.468658 0.203861 0.200503 B\n0.536927 0.551787 0.192703 O\n0.963073 0.051787 0.307297 O\n0.963073 0.448213 0.692703 O\n0.536927 0.948213 0.807297 O\n0.463073 0.448213 0.807297 O\n0.036927 0.948213 0.692703 O\n0.036927 0.551787 0.307297 O\n0.463073 0.051787 0.192703 O\n0.654627 0.767223 0.106919 O\n0.845373 0.267223 0.393081 O\n0.845373 0.232777 0.606919 O\n0.654627 0.732777 0.893081 O\n0.345373 0.232777 0.893081 O\n0.154627 0.732777 0.606919 O\n0.154627 0.767223 0.393081 O\n0.345373 0.267223 0.106919 O\n0.221842 0.759943 0.217528 O\n0.278158 0.259943 0.282472 O\n0.278158 0.240057 0.717528 O\n0.221842 0.740057 0.782472 O\n0.778158 0.240057 0.782472 O\n0.721842 0.740057 0.717528 O\n0.721842 0.759943 0.282472 O\n0.778158 0.259943 0.217528 O\n0.703849 0.598731 0.495636 O\n0.796151 0.098731 0.004364 O\n0.796151 0.401269 0.995636 O\n0.703849 0.901269 0.504364 O\n0.296151 0.401269 0.504364 O\n0.203849 0.901269 0.995636 O\n0.203849 0.598731 0.004364 O\n0.296151 0.098731 0.495636 O\n",
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"formula_full": "Sm8 Ge4 B8 O32",
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"energy": -433.60470635,
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"spacegroup": 60
},
{
"id": "mp-1246302",
"created_at": "2022-09-04T14:46:24.311448Z",
"structure_string": "Sr6 V2 N6\n1.0\n7.762155 0.000056 0.000000\n-3.881029 6.722110 0.000000\n0.000000 0.000000 5.394994\nSr V N\n6 2 6\ndirect\n0.904712 0.630520 0.250000 Sr\n0.725803 0.095282 0.250000 Sr\n0.369482 0.274199 0.250000 Sr\n0.095288 0.369480 0.750000 Sr\n0.274197 0.904718 0.750000 Sr\n0.630518 0.725801 0.750000 Sr\n0.666655 0.333333 0.750000 V\n0.333345 0.666667 0.250000 V\n0.875718 0.586365 0.750000 N\n0.710652 0.124282 0.750000 N\n0.413649 0.289355 0.750000 N\n0.124282 0.413635 0.250000 N\n0.289348 0.875718 0.250000 N\n0.586351 0.710645 0.250000 N\n",
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"elements": [
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"chemical_system": "N-Sr-V",
"density": 4.197886581399624,
"density_atomic": 0.049733306599453304,
"volume": 281.5014918021537,
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"formula_full": "Sr6 V2 N6",
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},
{
"id": "mp-24423",
"created_at": "2022-09-04T14:46:24.315254Z",
"structure_string": "Sr2 H2 Br2\n1.0\n4.225896 0.000000 0.000000\n0.000000 4.225896 0.000000\n0.000000 0.000000 7.533466\nSr H Br\n2 2 2\ndirect\n0.500000 0.000000 0.818218 Sr\n0.000000 0.500000 0.181782 Sr\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.658475 Br\n0.500000 0.000000 0.341525 Br\n",
"nsites": 6,
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"density": 4.16034044687702,
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"volume": 134.53411994201622,
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"formula_full": "Sr2 H2 Br2",
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"updated_at": "2021-11-28T01:37:33.735000Z",
"spacegroup": 129
},
{
"id": "mp-1521550",
"created_at": "2022-09-04T14:46:24.317309Z",
"structure_string": "Sm1 Eu1 Ni4 O12\n1.0\n5.829229 0.000000 0.000000\n0.000000 5.829229 -0.000000\n0.000000 0.000000 8.334443\nSm Eu Ni O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Sm\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 0.752197 Ni\n0.000000 0.500000 0.247803 Ni\n0.500000 -0.000000 0.752197 Ni\n0.500000 -0.000000 0.247803 Ni\n0.246940 0.246940 0.746384 O\n0.246940 0.246940 0.253616 O\n0.753060 0.753060 0.746384 O\n0.753060 0.753060 0.253616 O\n0.753060 0.246940 0.746384 O\n0.753060 0.246940 0.253616 O\n0.246940 0.753060 0.253616 O\n0.246940 0.753060 0.746384 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
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"volume": 283.20362916128664,
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"formula_full": "Sm1 Eu1 Ni4 O12",
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},
{
"id": "mp-1229207",
"created_at": "2022-09-04T14:46:24.318546Z",
"structure_string": "Al4 Si8 O24\n1.0\n9.563469 0.000000 0.000000\n-0.773737 9.547760 0.000000\n-0.854736 -0.830238 9.640413\nAl Si O\n4 8 24\ndirect\n0.114448 0.872545 0.339679 Al\n0.875173 0.341118 0.110468 Al\n0.335429 0.109434 0.877971 Al\n0.894155 0.123667 0.662895 Al\n0.339395 0.874098 0.106247 Si\n0.871805 0.101842 0.332027 Si\n0.105612 0.343186 0.876623 Si\n0.665204 0.120702 0.894493 Si\n0.123532 0.668921 0.901456 Si\n0.124233 0.885824 0.668686 Si\n0.664417 0.895967 0.119046 Si\n0.892256 0.671314 0.118215 Si\n0.020984 0.340321 0.013837 O\n0.335152 0.014182 0.024204 O\n0.014153 0.018672 0.335933 O\n0.980198 0.673334 0.980363 O\n0.662846 0.980347 0.980600 O\n0.986104 0.973064 0.667195 O\n0.738074 0.997386 0.253398 O\n0.254831 0.993213 0.740231 O\n0.003194 0.268563 0.743652 O\n0.993380 0.741454 0.252430 O\n0.259927 0.739772 0.003430 O\n0.739152 0.254034 0.995744 O\n0.837843 0.514137 0.148280 O\n0.150909 0.507880 0.852222 O\n0.508058 0.153748 0.842501 O\n0.504044 0.840851 0.144410 O\n0.150451 0.833681 0.511371 O\n0.838896 0.141627 0.490480 O\n0.261579 0.891161 0.246763 O\n0.893618 0.242181 0.252368 O\n0.244695 0.259458 0.892628 O\n0.755532 0.096528 0.764054 O\n0.103308 0.752558 0.762946 O\n0.757413 0.763228 0.093153 O\n",
"nsites": 36,
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"volume": 880.2632842627015,
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"formula_full": "Al4 Si8 O24",
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{
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"created_at": "2022-09-04T14:46:24.328908Z",
"structure_string": "Sr2 Ta1 Ga1 O6\n1.0\n-2.809899 2.809899 4.010871\n2.809899 -2.809899 4.010871\n2.809899 2.809899 -4.010871\nSr Ta Ga O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ga\n0.781374 0.717401 0.498774 O\n0.717401 0.218626 0.936027 O\n0.282599 0.781374 0.063973 O\n0.218626 0.282599 0.501226 O\n0.250861 0.250861 0.000000 O\n0.749139 0.749139 0.000000 O\n",
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"formula_full": "Sr2 Ta1 Ga1 O6",
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{
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"structure_string": "Na2 Bi2 Se4\n1.0\n-2.968066 2.968066 6.158942\n2.968066 -2.968066 6.158942\n2.968066 2.968066 -6.158942\nNa Bi Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.740123 0.740123 0.000000 Se\n0.490123 0.990123 0.500000 Se\n0.259877 0.259877 0.000000 Se\n0.009877 0.509877 0.500000 Se\n",
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"formula_full": "Na2 Bi2 Se4",
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{
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"structure_string": "Mg4 Ru2\n1.0\n3.386408 -4.168334 0.000000\n3.386408 4.168334 0.000000\n0.000000 0.000000 4.450988\nMg Ru\n4 2\ndirect\n0.416123 0.124025 0.750000 Mg\n0.124025 0.416123 0.250000 Mg\n0.583877 0.875975 0.250000 Mg\n0.875975 0.583877 0.750000 Mg\n0.924510 0.075490 0.750000 Ru\n0.075490 0.924510 0.250000 Ru\n",
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{
"id": "mp-754525",
"created_at": "2022-09-04T14:46:24.344327Z",
"structure_string": "Li8 Ti6 V6 Te4 O32\n1.0\n6.093749 0.093941 -0.000832\n0.164185 10.367972 -0.005827\n-0.001237 -0.005532 10.301282\nLi Ti V Te O\n8 6 6 4 32\ndirect\n0.994019 0.331456 0.906062 Li\n0.494055 0.831476 0.906098 Li\n0.006204 0.002002 0.985257 Li\n0.506102 0.502017 0.985322 Li\n0.002448 0.000916 0.495523 Li\n0.502502 0.500922 0.495658 Li\n0.505166 0.168392 0.395809 Li\n0.005298 0.668253 0.395919 Li\n0.264570 0.088300 0.733026 Ti\n0.764605 0.588262 0.733024 Ti\n0.764037 0.420325 0.220182 Ti\n0.264323 0.920337 0.220195 Ti\n0.012930 0.172023 0.219601 Ti\n0.513359 0.671963 0.219983 Ti\n0.746401 0.915445 0.208005 V\n0.002993 0.824266 0.716187 V\n0.237716 0.589320 0.716269 V\n0.246106 0.415435 0.207831 V\n0.503091 0.324230 0.716207 V\n0.737554 0.089458 0.716311 V\n0.005364 0.335056 0.512392 Te\n0.505319 0.835059 0.512470 Te\n0.517062 0.172406 0.996207 Te\n0.016986 0.672264 0.996238 Te\n0.773046 0.257550 0.320360 O\n0.273047 0.757585 0.320268 O\n0.988026 0.329388 0.108765 O\n0.488541 0.829491 0.108981 O\n0.002156 0.000664 0.311170 O\n0.502551 0.500755 0.311322 O\n0.010019 0.003364 0.802710 O\n0.510008 0.503324 0.802719 O\n0.213769 0.071158 0.108552 O\n0.713863 0.571227 0.108535 O\n0.258244 0.419524 0.600085 O\n0.758233 0.919515 0.600135 O\n0.475254 0.158477 0.607700 O\n0.975248 0.658481 0.607768 O\n0.718362 0.239538 0.856930 O\n0.218457 0.739474 0.856966 O\n0.751747 0.415786 0.602000 O\n0.251648 0.915814 0.602071 O\n0.999296 0.168004 0.602138 O\n0.499272 0.668006 0.602176 O\n0.994002 0.492411 0.312769 O\n0.493952 0.992567 0.312694 O\n0.235996 0.250714 0.312250 O\n0.736110 0.750655 0.312707 O\n0.258523 0.239107 0.833013 O\n0.758635 0.739036 0.833147 O\n0.487732 0.009899 0.833298 O\n0.987687 0.509780 0.833179 O\n0.507192 0.342347 0.095467 O\n0.007112 0.842249 0.095253 O\n0.766867 0.082438 0.095243 O\n0.266895 0.582385 0.095537 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Ti-V",
"density": 4.263827564451163,
"density_atomic": 0.08606459813005556,
"volume": 650.6740427158705,
"volume_molar": 6.99723334663076,
"formula_full": "Li8 Ti6 V6 Te4 O32",
"formula_reduced": "Li4Ti3V3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -431.91693736,
"energy_per_atom": -7.712802452857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.73293736,
"band_gap": 0.6124999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.629000Z",
"spacegroup": 8
},
{
"id": "mp-753509",
"created_at": "2022-09-04T14:46:24.348731Z",
"structure_string": "Li6 Mn2 O2 F8\n1.0\n-3.738777 0.000573 -0.000202\n-1.869778 5.130477 0.070559\n0.000352 -0.139666 -10.332876\nLi Mn O F\n6 2 2 8\ndirect\n0.169187 0.661971 0.362917 Li\n0.669131 0.662126 0.863069 Li\n0.648580 0.703650 0.161949 Li\n0.148738 0.703352 0.662025 Li\n0.865587 0.268373 0.311942 Li\n0.365583 0.268344 0.811970 Li\n0.489364 0.021388 0.514502 Mn\n0.988948 0.022078 0.014345 Mn\n0.024090 0.951707 0.496766 O\n0.523791 0.952205 0.996782 O\n0.094917 0.810670 0.176243 F\n0.595016 0.810514 0.676409 F\n0.828014 0.342861 0.133937 F\n0.328224 0.342518 0.633929 F\n0.672315 0.655817 0.358592 F\n0.172382 0.655748 0.858750 F\n0.375187 0.249376 0.360937 F\n0.875051 0.249649 0.860939 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.8115688269602686,
"density_atomic": 0.09083832077897215,
"volume": 198.15425742839972,
"volume_molar": 6.6295157245949925,
"formula_full": "Li6 Mn2 O2 F8",
"formula_reduced": "Li3MnOF4",
"formula_anonymous": "ABC3D4",
"energy": -105.92673507,
"energy_per_atom": -5.884818615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.52073507,
"band_gap": 0.7405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.474000Z",
"spacegroup": 8
},
{
"id": "mp-1234941",
"created_at": "2022-09-04T14:46:18.968942Z",
"structure_string": "Ba2 Ca1 V2 Si4 O14\n1.0\n-0.657473 -0.225040 6.274993\n7.520078 0.339908 -0.826882\n0.665230 7.697322 -3.436726\nBa Ca V Si O\n2 1 2 4 14\ndirect\n0.800974 0.733626 0.628501 Ba\n0.219850 0.287303 0.423953 Ba\n0.002740 0.857420 0.192400 Ca\n0.338180 0.704177 0.095852 V\n0.984353 0.187757 0.847946 V\n0.335633 0.553694 0.783115 Si\n0.656243 0.458915 0.213313 Si\n0.424201 0.986234 0.813151 Si\n0.615446 0.023390 0.237373 Si\n0.069658 0.442498 0.749670 O\n0.509333 0.529477 0.304060 O\n0.202358 0.092304 0.761075 O\n0.409354 0.892903 0.286938 O\n0.502425 0.548931 0.005456 O\n0.553930 0.938958 0.040197 O\n0.031204 0.737350 0.979672 O\n0.053465 0.159394 0.076504 O\n0.309736 0.776289 0.745483 O\n0.601660 0.238182 0.211281 O\n0.466169 0.503906 0.678147 O\n0.933795 0.541964 0.293603 O\n0.625803 0.074481 0.740292 O\n0.879489 0.980847 0.368577 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ba-Ca-O-Si-V",
"density": 3.544972462401307,
"density_atomic": 0.06521181297428352,
"volume": 352.69683437677344,
"volume_molar": 9.234739053144942,
"formula_full": "Ba2 Ca1 V2 Si4 O14",
"formula_reduced": "Ba2CaV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -184.81228572,
"energy_per_atom": -8.035316770434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -171.79428572,
"band_gap": 1.0217999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.461629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.818000Z",
"spacegroup": 1
}
]
}