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{
"id": "mp-1227843",
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"structure_string": "Ba2 Sr2 Pb4 O12\n1.0\n6.073284 0.000000 0.000000\n0.000000 6.138756 0.000000\n0.000000 0.000000 8.612219\nBa Sr Pb O\n2 2 4 12\ndirect\n0.260012 0.965389 0.000000 Ba\n0.739988 0.465389 0.000000 Ba\n0.242521 0.042929 0.500000 Sr\n0.757479 0.542929 0.500000 Sr\n0.250395 0.499792 0.744028 Pb\n0.749605 0.999792 0.255972 Pb\n0.250395 0.499792 0.255972 Pb\n0.749605 0.999792 0.744028 Pb\n0.041250 0.787255 0.694949 O\n0.958750 0.287255 0.305051 O\n0.457565 0.206887 0.215697 O\n0.542435 0.706887 0.784303 O\n0.457565 0.206887 0.784303 O\n0.542435 0.706887 0.215697 O\n0.041250 0.787255 0.305051 O\n0.958750 0.287255 0.694949 O\n0.179486 0.511273 0.000000 O\n0.820514 0.011273 0.000000 O\n0.346125 0.456140 0.500000 O\n0.653875 0.956140 0.500000 O\n",
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"formula_full": "Ba2 Sr2 Pb4 O12",
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"spacegroup": 26
},
{
"id": "mp-1227411",
"created_at": "2022-09-04T14:42:10.566837Z",
"structure_string": "Ba2 Sr2 Ni2 W2 O12\n1.0\n-4.054829 -0.000001 -4.054836\n-0.000038 -4.054801 -4.054799\n-4.054745 -8.109591 4.054751\nBa Sr Ni W O\n2 2 2 2 12\ndirect\n0.125000 0.750000 0.375001 Ba\n0.625000 0.750002 0.874999 Ba\n0.374999 0.250001 0.125000 Sr\n0.875001 0.250000 0.625001 Sr\n0.250003 0.500004 0.749999 Ni\n0.749998 0.499996 0.250003 Ni\n0.500001 0.999998 0.500003 W\n0.999999 0.000003 0.999996 W\n0.138494 0.241005 0.379496 O\n0.638493 0.241004 0.879498 O\n0.620501 0.241004 0.379497 O\n0.120502 0.241006 0.879497 O\n0.620501 0.758999 0.379500 O\n0.120501 0.758997 0.879499 O\n0.879499 0.758994 0.120500 O\n0.379499 0.758995 0.620503 O\n0.879500 0.241002 0.120500 O\n0.379498 0.241003 0.620503 O\n0.361506 0.758995 0.120500 O\n0.861508 0.758993 0.620504 O\n",
"nsites": 20,
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"elements": [
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"density": 7.017600193528353,
"density_atomic": 0.07500038364922117,
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"formula_full": "Ba2 Sr2 Ni2 W2 O12",
"formula_reduced": "BaSrNiWO6",
"formula_anonymous": "ABCDE6",
"energy": -155.44524103999998,
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"updated_at": "2021-11-28T01:35:34.325000Z",
"spacegroup": 216
},
{
"id": "mp-1227531",
"created_at": "2022-09-04T14:44:13.367975Z",
"structure_string": "Ba2 Sr2 Nd8 O16\n1.0\n0.000000 -3.611335 0.000000\n-10.525656 0.000000 0.000000\n0.000000 0.000000 -12.508390\nBa Sr Nd O\n2 2 8 16\ndirect\n0.750000 0.751732 0.147437 Ba\n0.750000 0.251732 0.352563 Ba\n0.250000 0.248213 0.852690 Sr\n0.250000 0.748213 0.647310 Sr\n0.750000 0.072001 0.616823 Nd\n0.750000 0.572001 0.883177 Nd\n0.250000 0.925849 0.388908 Nd\n0.250000 0.425849 0.111092 Nd\n0.750000 0.085783 0.106912 Nd\n0.750000 0.585783 0.393088 Nd\n0.250000 0.916524 0.886224 Nd\n0.250000 0.416524 0.613776 Nd\n0.750000 0.987735 0.283007 O\n0.750000 0.487735 0.216993 O\n0.250000 0.010614 0.718085 O\n0.250000 0.510614 0.781915 O\n0.750000 0.074308 0.917797 O\n0.750000 0.574308 0.582203 O\n0.250000 0.934107 0.074364 O\n0.250000 0.434107 0.425636 O\n0.750000 0.285001 0.682644 O\n0.750000 0.785001 0.817356 O\n0.250000 0.714792 0.326012 O\n0.250000 0.214792 0.173988 O\n0.750000 0.367848 0.978895 O\n0.750000 0.867848 0.521105 O\n0.250000 0.625493 0.013459 O\n0.250000 0.125493 0.486541 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ba-Nd-O-Sr",
"density": 6.495337792310917,
"density_atomic": 0.058889744273787105,
"volume": 475.46479179505127,
"volume_molar": 10.226128223621041,
"formula_full": "Ba2 Sr2 Nd8 O16",
"formula_reduced": "BaSrNd4O8",
"formula_anonymous": "ABC4D8",
"energy": -223.19103654,
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"updated_at": "2021-11-28T01:36:26.973000Z",
"spacegroup": 26
},
{
"id": "mp-1523102",
"created_at": "2022-09-04T14:48:02.766676Z",
"structure_string": "Ba2 Sr2 Nd2 W2 O12\n1.0\n6.068310 -0.003817 -0.041633\n-0.006678 6.077081 -0.005186\n-0.061938 -0.010731 8.539161\nBa Sr Nd W O\n2 2 2 2 12\ndirect\n0.507333 0.526865 0.248776 Ba\n0.492667 0.473135 0.751224 Ba\n0.992844 0.033679 0.253456 Sr\n0.007156 0.966321 0.746544 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 W\n-0.000000 0.500000 0.500000 W\n0.237156 0.196520 0.954455 O\n0.263672 0.696426 0.525757 O\n0.762844 0.803480 0.045545 O\n0.736328 0.303574 0.474243 O\n0.296396 0.739565 0.957107 O\n0.192085 0.225872 0.546017 O\n0.703604 0.260435 0.042893 O\n0.807915 0.774128 0.453983 O\n0.413193 0.001510 0.227270 O\n0.067857 0.468739 0.270838 O\n0.586807 0.998490 0.772730 O\n0.932143 0.531261 0.729162 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Nd-O-Sr-W",
"density": 6.845184927768775,
"density_atomic": 0.06351472096084325,
"volume": 314.8876307325663,
"volume_molar": 9.48148817927208,
"formula_full": "Ba2 Sr2 Nd2 W2 O12",
"formula_reduced": "BaSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -163.24217045,
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"updated_at": "2021-11-28T01:38:17.716000Z",
"spacegroup": 2
},
{
"id": "mp-1522133",
"created_at": "2022-09-04T14:48:12.260209Z",
"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ba-Nd-O-Sb-Sr",
"density": 6.184922985340235,
"density_atomic": 0.06345816292341656,
"volume": 315.1682790460964,
"volume_molar": 9.489938697512756,
"formula_full": "Ba2 Sr2 Nd2 Sb2 O12",
"formula_reduced": "BaSrNdSbO6",
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"updated_at": "2021-11-28T01:38:33.108000Z",
"spacegroup": 2
},
{
"id": "mp-1522395",
"created_at": "2022-09-04T14:48:14.180999Z",
"structure_string": "Ba2 Sr2 Nd2 Nb2 O12\n1.0\n6.042649 -0.006292 0.018720\n-0.002782 6.093176 -0.019529\n0.031029 -0.023581 8.566325\nBa Sr Nd Nb O\n2 2 2 2 12\ndirect\n0.994903 0.026658 0.250544 Ba\n0.005097 0.973342 0.749456 Ba\n0.509278 0.534792 0.252376 Sr\n0.490722 0.465208 0.747624 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.198267 0.236368 0.961615 O\n0.310538 0.729397 0.549116 O\n0.801733 0.763632 0.038385 O\n0.689462 0.270603 0.450884 O\n0.263780 0.696573 0.950034 O\n0.232971 0.195696 0.527614 O\n0.736220 0.303427 0.049966 O\n0.767029 0.804304 0.472386 O\n0.432694 0.956336 0.269919 O\n0.089009 0.496049 0.230097 O\n0.567306 0.043664 0.730081 O\n0.910991 0.503951 0.769903 O\n",
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"formula_full": "Ba2 Sr2 Nd2 Nb2 O12",
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"spacegroup": 2
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{
"id": "mp-1523075",
"created_at": "2022-09-04T14:45:58.797047Z",
"structure_string": "Ba2 Sr2 Nd2 Mn2 O12\n1.0\n5.957995 0.013209 0.008424\n0.014144 5.946120 -0.005459\n0.013082 -0.006620 8.421611\nBa Sr Nd Mn O\n2 2 2 2 12\ndirect\n0.997903 0.010595 0.249584 Ba\n0.002097 0.989405 0.750416 Ba\n0.501810 0.511544 0.250701 Sr\n0.498190 0.488456 0.749299 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.207308 0.254392 0.977192 O\n0.298618 0.746643 0.523068 O\n0.792692 0.745608 0.022808 O\n0.701382 0.253357 0.476932 O\n0.252274 0.702737 0.976416 O\n0.255316 0.208733 0.522415 O\n0.747726 0.297263 0.023584 O\n0.744684 0.791267 0.477585 O\n0.459215 0.993678 0.273322 O\n0.048706 0.496328 0.226745 O\n0.540785 0.006322 0.726678 O\n0.951294 0.503672 0.773255 O\n",
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"formula_full": "Ba2 Sr2 Nd2 Mn2 O12",
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{
"id": "mp-1518926",
"created_at": "2022-09-04T14:45:57.345055Z",
"structure_string": "Ba2 Sr2 Nd2 Cr2 O12\n1.0\n5.926473 0.051773 0.015382\n0.052962 5.898968 -0.011232\n0.023031 -0.014700 8.406912\nBa Sr Nd Cr O\n2 2 2 2 12\ndirect\n0.997716 0.012013 0.247394 Ba\n0.002284 0.987987 0.752606 Ba\n0.499690 0.515825 0.251420 Sr\n0.500310 0.484175 0.748580 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.200936 0.253132 0.974289 O\n0.300110 0.743130 0.526450 O\n0.799064 0.746868 0.025711 O\n0.699890 0.256870 0.473550 O\n0.247201 0.700138 0.972116 O\n0.259939 0.198771 0.522039 O\n0.752799 0.299862 0.027884 O\n0.740061 0.801229 0.477961 O\n0.456532 0.988023 0.273910 O\n0.058718 0.497540 0.224443 O\n0.543468 0.011977 0.726090 O\n0.941282 0.502460 0.775557 O\n",
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],
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"formula_full": "Ba2 Sr2 Nd2 Cr2 O12",
"formula_reduced": "BaSrNdCrO6",
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"updated_at": "2021-11-28T01:37:09.642000Z",
"spacegroup": 2
},
{
"id": "mp-1519269",
"created_at": "2022-09-04T14:42:50.370332Z",
"structure_string": "Ba2 Sr2 Nd2 Bi2 O12\n1.0\n6.154814 0.000826 0.012999\n0.004695 6.228917 -0.012339\n0.024070 -0.012252 8.750889\nBa Sr Nd Bi O\n2 2 2 2 12\ndirect\n0.993384 0.031824 0.249917 Ba\n0.006616 0.968176 0.750083 Ba\n0.509239 0.539245 0.251497 Sr\n0.490761 0.460755 0.748503 Sr\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.200071 0.223379 0.957223 O\n0.307468 0.717125 0.549018 O\n0.799929 0.776621 0.042777 O\n0.692532 0.282875 0.450982 O\n0.279823 0.697511 0.949651 O\n0.222725 0.202541 0.537413 O\n0.720177 0.302489 0.050349 O\n0.777275 0.797459 0.462587 O\n0.426994 0.956890 0.261410 O\n0.094774 0.485043 0.237844 O\n0.573006 0.043110 0.738590 O\n0.905226 0.514957 0.762156 O\n",
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"formula_full": "Ba2 Sr2 Nd2 Bi2 O12",
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"updated_at": "2021-11-28T01:35:51.109000Z",
"spacegroup": 2
},
{
"id": "mp-1520366",
"created_at": "2022-09-04T14:43:24.237933Z",
"structure_string": "Ba2 Sr2 Nb2 Sb2 O12\n1.0\n6.007623 0.015102 0.012936\n0.016514 5.990499 -0.016822\n0.019427 -0.022864 8.485559\nBa Sr Nb Sb O\n2 2 2 2 12\ndirect\n0.996277 0.019843 0.250391 Ba\n0.003723 0.980157 0.749609 Ba\n0.502834 0.525865 0.251399 Sr\n0.497166 0.474135 0.748601 Sr\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.203885 0.235362 0.965064 O\n0.304681 0.727504 0.536980 O\n0.796115 0.764638 0.034936 O\n0.695319 0.272496 0.463020 O\n0.267097 0.699589 0.959598 O\n0.237805 0.207349 0.531178 O\n0.732903 0.300411 0.040402 O\n0.762195 0.792651 0.468822 O\n0.441665 0.976358 0.265912 O\n0.078443 0.495209 0.233196 O\n0.558335 0.023642 0.734088 O\n0.921557 0.504791 0.766804 O\n",
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"elements": [
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],
"chemical_system": "Ba-Nb-O-Sb-Sr",
"density": 5.824919306661282,
"density_atomic": 0.06549261291023889,
"volume": 305.3779519746916,
"volume_molar": 9.195145058960565,
"formula_full": "Ba2 Sr2 Nb2 Sb2 O12",
"formula_reduced": "BaSrNbSbO6",
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"energy_uncorrected": -143.02716732,
"band_gap": 1.1307,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.490000Z",
"spacegroup": 2
},
{
"id": "mp-1227420",
"created_at": "2022-09-04T14:47:15.176827Z",
"structure_string": "Ba2 Sr2 Mn4 O12\n1.0\n-5.645986 -0.000012 -0.000001\n-0.000001 0.000009 -9.276220\n2.822984 -4.889551 0.000005\nBa Sr Mn O\n2 2 4 12\ndirect\n0.999998 0.500005 0.999998 Ba\n0.999999 0.999995 0.000000 Ba\n0.666686 0.750003 0.333372 Sr\n0.333312 0.249998 0.666623 Sr\n0.333331 0.888371 0.666672 Mn\n0.333337 0.611620 0.666658 Mn\n0.666670 0.111609 0.333333 Mn\n0.666668 0.388405 0.333337 Mn\n0.500008 0.499995 0.499998 O\n0.500000 0.499993 0.000011 O\n0.999988 0.499993 0.499991 O\n0.500004 0.000003 0.499992 O\n0.500006 0.000007 0.000012 O\n0.999990 0.000005 0.499995 O\n0.185079 0.750000 0.814906 O\n0.185081 0.750000 0.370163 O\n0.629828 0.749999 0.814907 O\n0.814926 0.249999 0.185088 O\n0.814927 0.249999 0.629852 O\n0.370163 0.250000 0.185094 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Mn-O-Sr",
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"formula_full": "Ba2 Sr2 Mn4 O12",
"formula_reduced": "BaSrMn2O6",
"formula_anonymous": "ABC2D6",
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"is_magnetic": true,
"total_magnetization": 2.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.421000Z",
"spacegroup": 194
},
{
"id": "mp-1227482",
"created_at": "2022-09-04T14:44:07.908281Z",
"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.217025 0.000000 0.000000\n0.000000 5.344522 0.000000\n0.000000 0.145634 8.205933\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.164799 0.487666 0.087167 Ba\n0.664799 0.512334 0.912833 Ba\n0.831030 0.494490 0.417586 Sr\n0.331030 0.505510 0.582414 Sr\n0.501302 0.999135 0.252533 Mg\n0.001302 0.000865 0.747467 Mg\n0.637684 0.054469 0.601983 Si\n0.137684 0.945531 0.398017 Si\n0.362266 0.045346 0.877077 Si\n0.862266 0.954654 0.122923 Si\n0.998944 0.847799 0.261040 O\n0.498944 0.152201 0.738960 O\n0.579894 0.204908 0.434559 O\n0.079894 0.795092 0.565441 O\n0.422651 0.167784 0.049936 O\n0.922651 0.832216 0.950064 O\n0.694320 0.809837 0.180643 O\n0.194320 0.190163 0.819357 O\n0.308956 0.814641 0.338057 O\n0.808956 0.185359 0.661943 O\n0.639642 0.751568 0.595764 O\n0.139642 0.248432 0.404236 O\n0.358511 0.742703 0.874746 O\n0.858511 0.257297 0.125254 O\n",
"nsites": 24,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si-Sr",
"density": 3.846800414983135,
"density_atomic": 0.06659778692093557,
"volume": 360.3723353223829,
"volume_molar": 9.042553872172125,
"formula_full": "Ba2 Sr2 Mg2 Si4 O14",
"formula_reduced": "BaSrMgSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -182.56259534,
"energy_per_atom": -7.606774805833333,
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"updated_at": "2021-11-28T01:36:29.308000Z",
"spacegroup": 4
}
]
}