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{
"id": "mp-1372315",
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{
"id": "mp-1104723",
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"structure_string": "Bi2 Br9 N3\n1.0\n3.895050 -6.746425 0.000000\n3.895050 6.746425 0.000000\n0.000000 0.000000 9.756191\nBi Br N\n2 9 3\ndirect\n0.333333 0.666667 0.808805 Bi\n0.666667 0.333333 0.191195 Bi\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.163995 0.836005 0.669323 Br\n0.672010 0.836005 0.669323 Br\n0.163995 0.327990 0.669323 Br\n0.836005 0.163995 0.330677 Br\n0.327990 0.163995 0.330677 Br\n0.836005 0.672010 0.330677 Br\n0.000000 0.000000 0.000000 N\n0.333333 0.666667 0.316561 N\n0.666667 0.333333 0.683439 N\n",
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"formula_full": "Bi2 Br9 N3",
"formula_reduced": "Bi2(Br3N)3",
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{
"id": "mp-861906",
"created_at": "2022-09-04T14:42:18.156103Z",
"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.686440 -4.653051 0.000000\n2.686440 4.653051 0.000000\n0.000000 0.000000 7.042434\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.178562 Na\n0.333333 0.666667 0.821438 Na\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.257399 P\n0.666667 0.333333 0.742601 P\n0.642185 0.771009 0.178837 O\n0.228991 0.871175 0.178837 O\n0.128825 0.357815 0.178837 O\n0.333333 0.666667 0.475566 O\n0.666667 0.333333 0.524434 O\n0.871175 0.642185 0.821163 O\n0.771009 0.128825 0.821163 O\n0.357815 0.228991 0.821163 O\n",
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{
"id": "mp-1034241",
"created_at": "2022-09-04T14:42:18.158925Z",
"structure_string": "Na1 Hf1 Mg14 O15\n1.0\n8.632550 0.000000 0.000000\n0.000000 8.616671 0.000000\n0.000000 0.000000 4.337360\nNa Hf Mg O\n1 1 14 15\ndirect\n0.000104 0.000000 0.000000 Na\n0.492869 0.500000 0.000000 Hf\n0.998535 0.500000 0.000000 Mg\n0.500243 0.000000 0.000000 Mg\n0.000804 0.245344 0.500000 Mg\n0.000804 0.754656 0.500000 Mg\n0.498938 0.239717 0.500000 Mg\n0.498938 0.760283 0.500000 Mg\n0.243763 0.000000 0.500000 Mg\n0.243900 0.500000 0.500000 Mg\n0.755848 0.000000 0.500000 Mg\n0.758549 0.500000 0.500000 Mg\n0.239651 0.240917 0.000000 Mg\n0.239651 0.759083 -0.000000 Mg\n0.759966 0.243214 0.000000 Mg\n0.759966 0.756786 0.000000 Mg\n0.267015 0.000000 0.000000 O\n0.733607 0.000000 0.000000 O\n0.750716 0.500000 0.000000 O\n0.251292 0.245150 0.500000 O\n0.251292 0.754850 0.500000 O\n0.747764 0.250739 0.500000 O\n0.747764 0.749261 0.500000 O\n0.998812 0.000000 0.500000 O\n0.999891 0.500000 0.500000 O\n0.501111 0.000000 0.500000 O\n0.506329 0.500000 0.500000 O\n0.000210 0.264973 0.000000 O\n0.000210 0.735027 0.000000 O\n0.500729 0.256888 0.000000 O\n0.500729 0.743112 0.000000 O\n",
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"formula_full": "Na1 Hf1 Mg14 O15",
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"spacegroup": 25
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{
"id": "mp-1206028",
"created_at": "2022-09-04T14:42:18.159460Z",
"structure_string": "U1 Pd1 Pt4\n1.0\n0.000000 3.747208 3.747208\n3.747208 0.000000 3.747208\n3.747208 3.747208 0.000000\nU Pd Pt\n1 1 4\ndirect\n0.250000 0.250000 0.250000 U\n0.000000 0.000000 0.000000 Pd\n0.625330 0.625330 0.625330 Pt\n0.625330 0.625330 0.124009 Pt\n0.625330 0.124009 0.625330 Pt\n0.124009 0.625330 0.625330 Pt\n",
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"elements": [
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"formula_reduced": "UPdPt4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:31.540000Z",
"spacegroup": 216
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{
"id": "mp-1184197",
"created_at": "2022-09-04T14:42:18.168082Z",
"structure_string": "Ce1 Tm1 In2\n1.0\n0.000000 3.836940 3.836940\n3.836940 0.000000 3.836940\n3.836940 3.836940 0.000000\nCe Tm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"formula_full": "Ce1 Tm1 In2",
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{
"id": "mp-1372790",
"created_at": "2022-09-04T14:42:18.175523Z",
"structure_string": "Ti4 Zn4 F20\n1.0\n9.948088 0.000000 0.000000\n0.000000 5.319694 0.000000\n0.000000 2.599710 7.126932\nTi Zn F\n4 4 20\ndirect\n0.754385 0.090319 0.605580 Ti\n0.254385 0.909681 0.894420 Ti\n0.245615 0.909681 0.394420 Ti\n0.745615 0.090319 0.105580 Ti\n0.001590 0.506978 0.750645 Zn\n0.501590 0.493022 0.749355 Zn\n0.998410 0.493022 0.249355 Zn\n0.498410 0.506978 0.250645 Zn\n0.887312 0.387626 0.570057 F\n0.387312 0.612374 0.929943 F\n0.112688 0.612374 0.429943 F\n0.612688 0.387626 0.070057 F\n0.608172 0.344559 0.496548 F\n0.108172 0.655441 0.003452 F\n0.391828 0.655441 0.503452 F\n0.891828 0.344559 0.996548 F\n0.403733 0.156120 0.799770 F\n0.903733 0.843880 0.700230 F\n0.596267 0.843880 0.200230 F\n0.096267 0.156120 0.299770 F\n0.137414 0.229609 0.840335 F\n0.637414 0.770391 0.659665 F\n0.862586 0.770391 0.159665 F\n0.362586 0.229609 0.340335 F\n0.691224 0.143275 0.841017 F\n0.191224 0.856725 0.658983 F\n0.308776 0.856725 0.158983 F\n0.808776 0.143275 0.341017 F\n",
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{
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{
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{
"id": "mp-681911",
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"structure_string": "Sm12 Al3 Si15 N21 O21\n1.0\n6.835290 0.000000 0.000000\n-0.041661 6.970998 0.000000\n-2.392980 -0.864284 19.815466\nSm Al Si N O\n12 3 15 21 21\ndirect\n0.297022 0.375617 0.725196 Sm\n0.360519 0.390478 0.421021 Sm\n0.626372 0.440415 0.888982 Sm\n0.773927 0.369336 0.609755 Sm\n0.238654 0.391948 0.065317 Sm\n0.664128 0.370612 0.259564 Sm\n0.125413 0.598206 0.914746 Sm\n0.190642 0.643638 0.567206 Sm\n0.247749 0.613780 0.245199 Sm\n0.816416 0.683256 0.407466 Sm\n0.791784 0.657017 0.752740 Sm\n0.711167 0.597666 0.088683 Sm\n0.962800 0.969799 0.671309 Al\n0.338939 0.790431 0.388792 Al\n0.394866 0.869793 0.011330 Al\n0.007807 0.928563 0.051007 Si\n0.520084 0.034264 0.829523 Si\n0.932344 0.029928 0.344021 Si\n0.411251 0.005512 0.173771 Si\n0.728564 0.904494 0.974068 Si\n0.337518 0.851243 0.702997 Si\n0.558048 0.826447 0.620464 Si\n0.730726 0.829813 0.264945 Si\n0.132756 0.120682 0.895411 Si\n0.124014 0.168692 0.552441 Si\n0.872385 0.206815 0.789874 Si\n0.120971 0.159629 0.264487 Si\n0.903568 0.246730 0.459730 Si\n0.835506 0.198278 0.135689 Si\n0.516645 0.063388 0.495518 Si\n0.561026 0.589832 0.646072 N\n0.496781 0.636951 0.338750 N\n0.617615 0.210689 0.789509 N\n0.421840 0.259126 0.161434 N\n0.674608 0.249134 0.489590 N\n0.592589 0.290549 0.123363 N\n0.157629 0.666867 0.694232 N\n0.525507 0.829917 0.527401 N\n0.959705 0.687990 0.656004 N\n0.008111 0.678999 0.030653 N\n0.467760 0.630101 0.816025 N\n0.467059 0.815132 0.785124 N\n0.832315 0.663169 0.974430 N\n0.072203 0.777175 0.342097 N\n0.601764 0.671955 0.201394 N\n0.435905 0.681026 0.478276 N\n0.449626 0.754659 0.150766 N\n0.944576 0.678571 0.285249 N\n0.917309 0.440588 0.836311 N\n0.030454 0.470638 0.463471 N\n0.968455 0.286781 0.208529 N\n0.417594 0.610007 0.005469 O\n0.163244 0.294987 0.956172 O\n0.930207 0.295714 0.715842 O\n0.341716 0.170092 0.858437 O\n0.130594 0.347989 0.610745 O\n0.823868 0.260947 0.363371 O\n0.357883 0.191591 0.535534 O\n0.295735 0.309899 0.300628 O\n0.914300 0.310320 0.072950 O\n0.946623 0.005349 0.430244 O\n0.898555 0.966469 0.760765 O\n0.887362 0.961030 0.120508 O\n0.082783 0.963539 0.585921 O\n0.222229 0.920048 0.936742 O\n0.233146 0.978976 0.224665 O\n0.673303 0.978990 0.896987 O\n0.711490 0.017689 0.629882 O\n0.629057 0.028669 0.226921 O\n0.219001 0.054598 0.709428 O\n0.399845 0.030135 0.416627 O\n0.246044 0.996645 0.072236 O\n",
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{
"id": "mp-1214116",
"created_at": "2022-09-04T14:42:18.191377Z",
"structure_string": "Ca4 Y2 Nb2 O12\n1.0\n4.658935 0.000000 -3.205154\n0.000000 5.870175 0.000000\n4.669953 0.000000 6.688601\nCa Y Nb O\n4 2 2 12\ndirect\n0.014447 0.445667 0.250714 Ca\n0.985553 0.554333 0.749286 Ca\n0.485553 0.945667 0.249286 Ca\n0.514447 0.054333 0.750714 Ca\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.885549 0.046070 0.265783 O\n0.114451 0.953930 0.734217 O\n0.614451 0.546070 0.234217 O\n0.385549 0.453930 0.765783 O\n0.210178 0.683849 0.059346 O\n0.789822 0.316151 0.940654 O\n0.289822 0.183849 0.440654 O\n0.710178 0.816151 0.559346 O\n0.322848 0.210445 0.062907 O\n0.677152 0.789555 0.937093 O\n0.177152 0.710445 0.437093 O\n0.822848 0.289555 0.562907 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Y",
"density": 4.390234907624789,
"density_atomic": 0.07385817026760072,
"volume": 270.78926986055296,
"volume_molar": 8.153655496989378,
"formula_full": "Ca4 Y2 Nb2 O12",
"formula_reduced": "Ca2YNbO6",
"formula_anonymous": "ABC2D6",
"energy": -170.09708759,
"energy_per_atom": -8.5048543795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.85308759000003,
"band_gap": 3.3203,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.402000Z",
"spacegroup": 14
},
{
"id": "mp-1198388",
"created_at": "2022-09-04T14:42:18.199031Z",
"structure_string": "Y8 Mn12 Si20\n1.0\n10.557720 0.000000 0.000000\n0.000000 10.557720 0.000000\n0.000000 0.000000 5.440985\nY Mn Si\n8 12 20\ndirect\n0.574502 0.736433 0.500000 Y\n0.425498 0.263567 0.500000 Y\n0.074502 0.763567 0.000000 Y\n0.925498 0.236433 0.000000 Y\n0.263567 0.574502 0.500000 Y\n0.736433 0.425498 0.500000 Y\n0.236433 0.074502 0.000000 Y\n0.763567 0.925498 0.000000 Y\n0.877216 0.853242 0.500000 Mn\n0.122784 0.146758 0.500000 Mn\n0.377216 0.646758 0.000000 Mn\n0.622784 0.353242 0.000000 Mn\n0.146758 0.877216 0.500000 Mn\n0.853242 0.122784 0.500000 Mn\n0.353242 0.377216 0.000000 Mn\n0.646758 0.622784 0.000000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.675313 0.175313 0.250000 Si\n0.324687 0.824687 0.250000 Si\n0.175313 0.324687 0.750000 Si\n0.824687 0.675313 0.750000 Si\n0.824687 0.675313 0.250000 Si\n0.175313 0.324687 0.250000 Si\n0.675313 0.175313 0.750000 Si\n0.324687 0.824687 0.750000 Si\n0.500000 0.500000 0.234786 Si\n0.000000 0.000000 0.734786 Si\n0.500000 0.500000 0.765214 Si\n0.000000 0.000000 0.265214 Si\n0.684116 0.976506 0.500000 Si\n0.315884 0.023494 0.500000 Si\n0.184116 0.523494 0.000000 Si\n0.815884 0.476506 0.000000 Si\n0.023494 0.684116 0.500000 Si\n0.976506 0.315884 0.500000 Si\n0.476506 0.184116 0.000000 Si\n0.523494 0.815884 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Y",
"density": 5.2903738754953995,
"density_atomic": 0.0659541583793639,
"volume": 606.4818501651205,
"volume_molar": 9.130797675198961,
"formula_full": "Y8 Mn12 Si20",
"formula_reduced": "Y2Mn3Si5",
"formula_anonymous": "A2B3C5",
"energy": -293.73980389,
"energy_per_atom": -7.343495097250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.15980389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7658462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.950000Z",
"spacegroup": 128
}
]
}