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{
"id": "mp-1028092",
"created_at": "2022-09-04T14:48:24.870741Z",
"structure_string": "Li1 Mg14 Mn1\n1.0\n6.329300 -0.000000 -0.000000\n-3.164650 5.481334 0.000000\n0.000000 0.000000 10.083593\nLi Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.167429 0.833714 0.125000 Mg\n0.167890 0.833945 0.625000 Mg\n0.666286 0.332571 0.125000 Mg\n0.666055 0.332110 0.625000 Mg\n0.666286 0.833714 0.125000 Mg\n0.666055 0.833945 0.625000 Mg\n0.330140 0.169860 0.372493 Mg\n0.330140 0.169860 0.877507 Mg\n0.330140 0.660282 0.372493 Mg\n0.330140 0.660282 0.877507 Mg\n0.839718 0.169860 0.372493 Mg\n0.839718 0.169860 0.877507 Mg\n0.833333 0.666667 0.375513 Mg\n0.833333 0.666667 0.874487 Mg\n0.166667 0.333333 0.125000 Mn\n",
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{
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"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n6.472455 0.000000 0.000000\n0.000000 5.372645 0.000000\n0.000000 0.440771 9.255123\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.515273 0.769430 0.782729 Na\n0.015273 0.230570 0.217271 Na\n0.237540 0.207671 0.666424 Cr\n0.737540 0.792329 0.333576 Cr\n0.745312 0.283017 0.565443 As\n0.245312 0.716983 0.434557 As\n0.255668 0.273594 0.920484 C\n0.755668 0.726406 0.079516 C\n0.749239 0.678424 0.951616 O\n0.249726 0.051428 0.865425 O\n0.266089 0.450721 0.810675 O\n0.949771 0.207397 0.680121 O\n0.543865 0.191856 0.674984 O\n0.259170 0.877204 0.589935 O\n0.730495 0.597088 0.523404 O\n0.230495 0.402912 0.476596 O\n0.759170 0.122796 0.410065 O\n0.043865 0.808144 0.325016 O\n0.449771 0.792603 0.319879 O\n0.766089 0.549279 0.189325 O\n0.749726 0.948572 0.134575 O\n0.249239 0.321576 0.048384 O\n",
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"elements": [
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"formula_full": "Na2 Cr2 As2 C2 O14",
"formula_reduced": "NaCrAsCO7",
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"spacegroup": 4
},
{
"id": "mp-776169",
"created_at": "2022-09-04T14:48:24.877552Z",
"structure_string": "Li8 Mn4 F20\n1.0\n5.484872 0.000000 0.000000\n0.000000 7.580649 0.000000\n0.000000 0.000000 9.471666\nLi Mn F\n8 4 20\ndirect\n0.750000 0.927262 0.277027 Li\n0.250000 0.076932 0.433828 Li\n0.750000 0.423068 0.933828 Li\n0.250000 0.572738 0.777027 Li\n0.750000 0.427262 0.222973 Li\n0.250000 0.576932 0.066172 Li\n0.750000 0.923068 0.566172 Li\n0.250000 0.072738 0.722973 Li\n0.250000 0.183353 0.050529 Mn\n0.750000 0.316647 0.550529 Mn\n0.250000 0.683353 0.449471 Mn\n0.750000 0.816647 0.949471 Mn\n0.000000 0.000000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.250000 0.116558 0.235899 F\n0.005045 0.130553 0.587798 F\n0.494955 0.130553 0.587798 F\n0.750000 0.241516 0.361607 F\n0.250000 0.258484 0.861607 F\n0.994955 0.369447 0.087798 F\n0.505045 0.369447 0.087798 F\n0.750000 0.383442 0.735899 F\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.250000 0.616558 0.264101 F\n0.494955 0.630553 0.912202 F\n0.005045 0.630553 0.912202 F\n0.750000 0.741516 0.138393 F\n0.250000 0.758484 0.638393 F\n0.994955 0.869447 0.412202 F\n0.505045 0.869447 0.412202 F\n0.750000 0.883442 0.764101 F\n",
"nsites": 32,
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"elements": [
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"density": 2.7628397951645565,
"density_atomic": 0.08125511661591431,
"volume": 393.8213534448685,
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"formula_full": "Li8 Mn4 F20",
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"updated_at": "2021-11-28T01:39:32.495000Z",
"spacegroup": 62
},
{
"id": "mp-865003",
"created_at": "2022-09-04T14:48:24.882418Z",
"structure_string": "Be2 Ir1 Pd1\n1.0\n0.000000 2.812662 2.812662\n2.812662 0.000000 2.812662\n2.812662 2.812662 0.000000\nBe Ir Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Ir-Pd",
"density": 11.815756778258159,
"density_atomic": 0.08988295841381494,
"volume": 44.502318021001,
"volume_molar": 6.699980581718817,
"formula_full": "Be2 Ir1 Pd1",
"formula_reduced": "Be2IrPd",
"formula_anonymous": "ABC2",
"energy": -23.90392007,
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"updated_at": "2021-11-28T01:39:08.047000Z",
"spacegroup": 225
},
{
"id": "mp-1405246",
"created_at": "2022-09-04T14:48:24.883893Z",
"structure_string": "Cr2 W2 O12\n1.0\n5.205226 0.000000 0.000000\n0.000000 5.050810 0.000000\n0.000000 5.048087 7.250556\nCr W O\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.303313 0.743149 0.549059 O\n0.803313 0.256851 0.950941 O\n0.696687 0.256851 0.450941 O\n0.196687 0.743149 0.049059 O\n0.211061 0.356107 0.451596 O\n0.711061 0.643893 0.048404 O\n0.788939 0.643893 0.548404 O\n0.288939 0.356107 0.951596 O\n0.482773 0.161517 0.742394 O\n0.982773 0.838483 0.757606 O\n0.017227 0.161517 0.242394 O\n0.517227 0.838483 0.257606 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-O-W",
"density": 5.781307624447259,
"density_atomic": 0.08393595757694435,
"volume": 190.62152219247338,
"volume_molar": 7.174685240803366,
"formula_full": "Cr2 W2 O12",
"formula_reduced": "CrWO6",
"formula_anonymous": "ABC6",
"energy": -130.70869659,
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"updated_at": "2021-11-28T01:39:17.207000Z",
"spacegroup": 14
},
{
"id": "mp-15649",
"created_at": "2022-09-04T14:48:24.887468Z",
"structure_string": "As8 Ir4\n1.0\n6.151882 0.000000 0.000000\n0.000000 6.143482 0.000000\n0.000000 2.444382 5.750731\nAs Ir\n8 4\ndirect\n0.126899 0.845995 0.874871 As\n0.626899 0.154005 0.625129 As\n0.873101 0.154005 0.125129 As\n0.373101 0.845995 0.374871 As\n0.629653 0.661521 0.184531 As\n0.129653 0.338479 0.315469 As\n0.370347 0.338479 0.815469 As\n0.870347 0.661521 0.684531 As\n0.500041 0.727608 0.792125 Ir\n0.000041 0.272392 0.707875 Ir\n0.499959 0.272392 0.207875 Ir\n0.999959 0.727608 0.292125 Ir\n",
"nsites": 12,
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"elements": [
"As",
"Ir"
],
"chemical_system": "As-Ir",
"density": 10.453602792522602,
"density_atomic": 0.05521227037298296,
"volume": 217.34299131216247,
"volume_molar": 10.907250724010831,
"formula_full": "As8 Ir4",
"formula_reduced": "As2Ir",
"formula_anonymous": "AB2",
"energy": -78.41911738,
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"updated_at": "2021-11-28T01:39:37.043000Z",
"spacegroup": 14
},
{
"id": "mp-1519441",
"created_at": "2022-09-04T14:48:24.891100Z",
"structure_string": "Ba1 Sr1 Mn1 W1 O6\n1.0\n0.000000 -4.129710 -4.129710\n4.129710 -0.000000 -4.129710\n4.129710 -4.129710 -0.000000\nBa Sr Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.736587 0.263413 0.263413 O\n0.263413 0.736587 0.736587 O\n0.736587 0.263413 0.736587 O\n0.263413 0.736587 0.263413 O\n0.736587 0.736587 0.263413 O\n0.263413 0.263413 0.736587 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
"chemical_system": "Ba-Mn-O-Sr-W",
"density": 6.598304938657566,
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"volume": 140.86031707794925,
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"formula_full": "Ba1 Sr1 Mn1 W1 O6",
"formula_reduced": "BaSrMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.76430595,
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{
"id": "mp-778404",
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"structure_string": "Na8 Ni4 O8\n1.0\n-2.188328 2.188327 -5.169327\n4.375837 4.375837 0.000001\n6.561767 -6.561768 -5.166496\nNa Ni O\n8 4 8\ndirect\n0.999971 0.749986 0.499999 Na\n0.750028 0.249986 0.750001 Na\n0.499981 0.749980 0.000013 Na\n0.250018 0.249980 0.249987 Na\n0.750028 0.750014 0.750001 Na\n0.499981 0.250020 0.000013 Na\n0.250018 0.750020 0.249987 Na\n0.999971 0.250014 0.499999 Na\n0.500038 0.500000 0.499934 Ni\n0.249963 0.000000 0.750066 Ni\n0.000159 0.500000 0.999984 Ni\n0.749845 0.000000 0.250017 Ni\n0.750650 0.500000 0.583572 O\n0.500691 0.000000 0.833578 O\n0.250792 0.500000 0.083610 O\n0.000588 0.000000 0.333556 O\n0.999350 0.000000 0.666428 O\n0.749411 0.500000 0.916444 O\n0.499206 0.000000 0.166389 O\n0.249309 0.500000 0.416422 O\n",
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"volume": 395.80239600159643,
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"formula_full": "Na8 Ni4 O8",
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{
"id": "mp-1028309",
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"structure_string": "Sr1 Mg14 V1\n1.0\n6.540842 0.024749 0.000000\n-3.248988 5.627411 0.000000\n0.000000 0.000000 10.431569\nSr Mg V\n1 14 1\ndirect\n0.164353 0.832176 0.125000 Sr\n0.165309 0.332654 0.625000 Mg\n0.167960 0.833980 0.625000 Mg\n0.660217 0.336228 0.125000 Mg\n0.666127 0.330694 0.625000 Mg\n0.660217 0.823988 0.125000 Mg\n0.666127 0.835433 0.625000 Mg\n0.336208 0.178990 0.381483 Mg\n0.336208 0.178990 0.868517 Mg\n0.336208 0.657218 0.381483 Mg\n0.336208 0.657218 0.868517 Mg\n0.840898 0.170449 0.365052 Mg\n0.840898 0.170449 0.884948 Mg\n0.825408 0.662704 0.387741 Mg\n0.825408 0.662704 0.862259 Mg\n0.172248 0.336123 0.125000 V\n",
"nsites": 16,
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"elements": [
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"volume": 384.80405079689217,
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"formula_full": "Sr1 Mg14 V1",
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{
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"structure_string": "Be12 Tl8 Zn8 F48\n1.0\n10.224723 0.000000 0.000000\n0.000000 10.224723 0.000000\n0.000000 0.000000 10.224723\nBe Tl Zn F\n12 8 8 48\ndirect\n0.019611 0.215282 0.375856 Be\n0.480389 0.784718 0.875856 Be\n0.980389 0.715282 0.124144 Be\n0.375856 0.019611 0.215282 Be\n0.519611 0.284718 0.624144 Be\n0.875856 0.480389 0.784718 Be\n0.124144 0.980389 0.715282 Be\n0.624144 0.519611 0.284718 Be\n0.215282 0.375856 0.019611 Be\n0.715282 0.124144 0.980389 Be\n0.284718 0.624144 0.519611 Be\n0.784718 0.875856 0.480389 Be\n0.048940 0.048940 0.048940 Tl\n0.451060 0.951060 0.548940 Tl\n0.951060 0.548940 0.451060 Tl\n0.548940 0.451060 0.951060 Tl\n0.816708 0.816708 0.816708 Tl\n0.683292 0.183292 0.316708 Tl\n0.183292 0.316708 0.683292 Tl\n0.316708 0.683292 0.183292 Tl\n0.334717 0.334717 0.334717 Zn\n0.165283 0.665283 0.834717 Zn\n0.665283 0.834717 0.165283 Zn\n0.834717 0.165283 0.665283 Zn\n0.598017 0.598017 0.598017 Zn\n0.901983 0.401983 0.098017 Zn\n0.401983 0.098017 0.901983 Zn\n0.098017 0.901983 0.401983 Zn\n0.012593 0.069067 0.329790 F\n0.487407 0.930933 0.829790 F\n0.987407 0.569067 0.170210 F\n0.329790 0.012593 0.069067 F\n0.512593 0.430933 0.670210 F\n0.829790 0.487407 0.930933 F\n0.170210 0.987407 0.569067 F\n0.670210 0.512593 0.430933 F\n0.069067 0.329790 0.012593 F\n0.569067 0.170210 0.987407 F\n0.430933 0.670210 0.512593 F\n0.930933 0.829790 0.487407 F\n0.266817 0.495912 0.437795 F\n0.233183 0.504088 0.937795 F\n0.733183 0.995912 0.062205 F\n0.437795 0.266817 0.495912 F\n0.766817 0.004088 0.562205 F\n0.937795 0.233183 0.504088 F\n0.062205 0.733183 0.995912 F\n0.562205 0.766817 0.004088 F\n0.495912 0.437795 0.266817 F\n0.995912 0.062205 0.733183 F\n0.004088 0.562205 0.766817 F\n0.504088 0.937795 0.233183 F\n0.045111 0.806043 0.230054 F\n0.454889 0.193957 0.730054 F\n0.954889 0.306043 0.269946 F\n0.230054 0.045111 0.806043 F\n0.545111 0.693957 0.769946 F\n0.730054 0.454889 0.193957 F\n0.269946 0.954889 0.306043 F\n0.769946 0.545111 0.693957 F\n0.806043 0.230054 0.045111 F\n0.306043 0.269946 0.954889 F\n0.693957 0.769946 0.545111 F\n0.193957 0.730054 0.454889 F\n0.163398 0.256178 0.401608 F\n0.336602 0.743822 0.901608 F\n0.836602 0.756178 0.098392 F\n0.401608 0.163398 0.256178 F\n0.663398 0.243822 0.598392 F\n0.901608 0.336602 0.743822 F\n0.098392 0.836602 0.756178 F\n0.598392 0.663398 0.243822 F\n0.256178 0.401608 0.163398 F\n0.756178 0.098392 0.836602 F\n0.243822 0.598392 0.663398 F\n0.743822 0.901608 0.336602 F\n",
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{
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}