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{
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"results": [
{
"id": "mp-776084",
"created_at": "2022-09-04T14:42:13.268263Z",
"structure_string": "Ba6 Si6 O18\n1.0\n3.798311 6.560094 0.000000\n-3.798311 6.560094 0.000000\n0.000000 4.263057 10.657191\nBa Si O\n6 6 18\ndirect\n0.000000 0.500000 0.500000 Ba\n0.325624 0.850059 0.500957 Ba\n0.149941 0.674376 0.999043 Ba\n0.850059 0.325624 0.000957 Ba\n0.674376 0.149941 0.499043 Ba\n0.500000 0.000000 0.000000 Ba\n0.581754 0.655738 0.753554 Si\n0.820710 0.179290 0.750000 Si\n0.655738 0.581754 0.253554 Si\n0.344262 0.418246 0.746446 Si\n0.179290 0.820710 0.250000 Si\n0.418246 0.344262 0.246446 Si\n0.626188 0.803011 0.621782 O\n0.537432 0.712113 0.887227 O\n0.785525 0.417157 0.751680 O\n0.803011 0.626188 0.121782 O\n0.712113 0.537432 0.387227 O\n0.968227 0.120825 0.617645 O\n0.379363 0.620637 0.750000 O\n0.879175 0.031773 0.882355 O\n0.417157 0.785525 0.251680 O\n0.582843 0.214475 0.748320 O\n0.120825 0.968227 0.117645 O\n0.620637 0.379363 0.250000 O\n0.031773 0.879175 0.382355 O\n0.287887 0.462568 0.612773 O\n0.196989 0.373812 0.878218 O\n0.214475 0.582843 0.248320 O\n0.462568 0.287887 0.112773 O\n0.373812 0.196989 0.378218 O\n",
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],
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"formula_full": "Ba6 Si6 O18",
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"updated_at": "2021-11-28T01:35:41.403000Z",
"spacegroup": 15
},
{
"id": "mp-3031",
"created_at": "2022-09-04T14:44:31.351973Z",
"structure_string": "Ba4 Si8 O20\n1.0\n4.708138 0.000000 0.000000\n0.000000 7.791854 0.000000\n0.000000 0.000000 13.724383\nBa Si O\n4 8 20\ndirect\n0.284325 0.750000 0.044095 Ba\n0.784325 0.250000 0.455905 Ba\n0.715675 0.250000 0.955905 Ba\n0.215675 0.750000 0.544095 Ba\n0.644892 0.047783 0.683674 Si\n0.144892 0.952217 0.816326 Si\n0.355108 0.547783 0.316326 Si\n0.855108 0.452217 0.183674 Si\n0.355108 0.952217 0.316326 Si\n0.855108 0.047783 0.183674 Si\n0.644892 0.452217 0.683674 Si\n0.144892 0.547783 0.816326 Si\n0.851116 0.051187 0.781260 O\n0.351116 0.948813 0.718740 O\n0.148884 0.551187 0.218740 O\n0.648884 0.448813 0.281260 O\n0.148884 0.948813 0.218740 O\n0.648884 0.051187 0.281260 O\n0.851116 0.448813 0.781260 O\n0.351116 0.551187 0.718740 O\n0.764441 0.962071 0.586557 O\n0.264441 0.037929 0.913443 O\n0.235559 0.462071 0.413443 O\n0.735559 0.537929 0.086557 O\n0.057856 0.750000 0.837943 O\n0.557856 0.250000 0.662057 O\n0.942144 0.250000 0.162057 O\n0.442144 0.750000 0.337943 O\n0.264441 0.462071 0.913443 O\n0.764441 0.537929 0.586557 O\n0.735559 0.962071 0.086557 O\n0.235559 0.037929 0.413443 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "Ba-O-Si",
"density": 3.6080758624167797,
"density_atomic": 0.06355755161517714,
"volume": 503.48069091381745,
"volume_molar": 9.475098720703318,
"formula_full": "Ba4 Si8 O20",
"formula_reduced": "BaSi2O5",
"formula_anonymous": "AB2C5",
"energy": -257.58074817,
"energy_per_atom": -8.0493983803125,
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"updated_at": "2021-11-28T01:36:45.705000Z",
"spacegroup": 62
},
{
"id": "mp-1191804",
"created_at": "2022-09-04T14:44:30.676648Z",
"structure_string": "Ba4 Si4 O16\n1.0\n7.160666 0.000000 0.000000\n0.219061 7.293839 0.000000\n0.055274 0.084696 7.646672\nBa Si O\n4 4 16\ndirect\n0.571659 0.790587 0.209069 Ba\n0.428341 0.209413 0.790931 Ba\n0.890699 0.732514 0.707997 Ba\n0.109301 0.267486 0.292003 Ba\n0.072519 0.754261 0.206251 Si\n0.927481 0.245739 0.793749 Si\n0.387005 0.727140 0.706535 Si\n0.612995 0.272860 0.293465 Si\n0.938746 0.665529 0.358811 O\n0.061254 0.334471 0.641189 O\n0.219434 0.593760 0.133533 O\n0.780566 0.406240 0.866467 O\n0.201912 0.906588 0.297632 O\n0.798088 0.093412 0.702368 O\n0.936902 0.838088 0.051700 O\n0.063098 0.161912 0.948300 O\n0.243643 0.895244 0.638234 O\n0.756357 0.104756 0.361766 O\n0.528376 0.661573 0.548591 O\n0.471624 0.338427 0.451409 O\n0.512273 0.820276 0.857774 O\n0.487727 0.179724 0.142226 O\n0.268094 0.558105 0.793931 O\n0.731906 0.441895 0.206069 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Si",
"density": 3.815395572902755,
"density_atomic": 0.06009373398043471,
"volume": 399.3760815031715,
"volume_molar": 10.02124574578888,
"formula_full": "Ba4 Si4 O16",
"formula_reduced": "BaSiO4",
"formula_anonymous": "ABC4",
"energy": -169.48000066999998,
"energy_per_atom": -7.061666694583333,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.621000Z",
"spacegroup": 2
},
{
"id": "mp-1205399",
"created_at": "2022-09-04T14:42:49.049300Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n16.779551 0.000000 0.000000\n0.000000 5.654310 0.000000\n0.000000 4.774283 7.268680\nBa Zn Se O\n4 4 8 24\ndirect\n0.782395 0.515836 0.850164 Ba\n0.717605 0.515836 0.350164 Ba\n0.217605 0.484164 0.149836 Ba\n0.282395 0.484164 0.649836 Ba\n0.578929 0.755277 0.594540 Zn\n0.921071 0.755277 0.094540 Zn\n0.421071 0.244723 0.405460 Zn\n0.078929 0.244723 0.905460 Zn\n0.867911 0.043464 0.334048 Se\n0.632089 0.043464 0.834048 Se\n0.132089 0.956536 0.665952 Se\n0.367911 0.956536 0.165952 Se\n0.434079 0.792454 0.829805 Se\n0.065921 0.792454 0.329805 Se\n0.565921 0.207546 0.170195 Se\n0.934079 0.207546 0.670195 Se\n0.851472 0.409255 0.189320 O\n0.648528 0.409255 0.689320 O\n0.148528 0.590745 0.810680 O\n0.351472 0.590745 0.310680 O\n0.782495 0.947096 0.457379 O\n0.717505 0.947096 0.957379 O\n0.217505 0.052904 0.542621 O\n0.282495 0.052904 0.042621 O\n0.848585 0.949460 0.176599 O\n0.651415 0.949460 0.676599 O\n0.151415 0.050540 0.823401 O\n0.348585 0.050540 0.323401 O\n0.410519 0.143324 0.663363 O\n0.089481 0.143324 0.163363 O\n0.589481 0.856676 0.336637 O\n0.910519 0.856676 0.836637 O\n0.345120 0.624539 0.895470 O\n0.154880 0.624539 0.395470 O\n0.654880 0.375461 0.104530 O\n0.845120 0.375461 0.604530 O\n0.468428 0.692669 0.683782 O\n0.031572 0.692669 0.183782 O\n0.531572 0.307331 0.316218 O\n0.968428 0.307331 0.816218 O\n",
"nsites": 40,
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"elements": [
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"Zn",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Zn",
"density": 4.398244142083639,
"density_atomic": 0.05800220327239363,
"volume": 689.6289751640892,
"volume_molar": 10.382606901531723,
"formula_full": "Ba4 Zn4 Se8 O24",
"formula_reduced": "BaZn(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -236.11018064,
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"updated_at": "2021-11-28T01:35:50.931000Z",
"spacegroup": 14
},
{
"id": "mp-1521692",
"created_at": "2022-09-04T14:42:21.387419Z",
"structure_string": "Ba1 Zn1 Se4 O12\n1.0\n5.483659 0.000000 0.000000\n0.000000 5.483659 0.000000\n0.000000 0.000000 7.585088\nBa Zn Se O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Zn\n0.000000 0.500000 0.741635 Se\n0.000000 0.500000 0.258365 Se\n0.500000 0.000000 0.741635 Se\n0.500000 0.000000 0.258365 Se\n0.240263 0.240263 0.722330 O\n0.240263 0.240263 0.277670 O\n0.759737 0.759737 0.277670 O\n0.759737 0.759737 0.722330 O\n0.759737 0.240263 0.277670 O\n0.759737 0.240263 0.722330 O\n0.240263 0.759737 0.277670 O\n0.240263 0.759737 0.722330 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,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-O-Se-Zn",
"density": 5.173133989050994,
"density_atomic": 0.0789170787032985,
"volume": 228.08751027992187,
"volume_molar": 7.630972736131315,
"formula_full": "Ba1 Zn1 Se4 O12",
"formula_reduced": "BaZn(SeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -93.55511688,
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"updated_at": "2021-11-28T01:35:44.931000Z",
"spacegroup": 123
},
{
"id": "mp-657353",
"created_at": "2022-09-04T14:42:51.088604Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n14.525476 0.000000 0.000000\n0.000000 5.617628 0.000000\n0.000000 3.324978 9.296239\nBa Zn Se O\n4 4 8 24\ndirect\n0.263087 0.307371 0.848158 Ba\n0.236913 0.307371 0.348158 Ba\n0.736913 0.692629 0.151842 Ba\n0.763087 0.692629 0.651842 Ba\n0.576041 0.243123 0.507134 Zn\n0.423959 0.756877 0.492866 Zn\n0.076041 0.756877 0.992866 Zn\n0.923959 0.243123 0.007134 Zn\n0.540364 0.154845 0.215167 Se\n0.040364 0.845155 0.284833 Se\n0.369899 0.841349 0.169511 Se\n0.959636 0.154845 0.715167 Se\n0.630101 0.158651 0.830489 Se\n0.869899 0.158651 0.330489 Se\n0.459636 0.845155 0.784833 Se\n0.130101 0.841349 0.669511 Se\n0.655479 0.317810 0.640467 O\n0.605272 0.892704 0.514214 O\n0.394728 0.107296 0.485786 O\n0.579032 0.368671 0.296852 O\n0.420968 0.631329 0.703148 O\n0.079032 0.631329 0.203148 O\n0.344521 0.682190 0.359533 O\n0.325695 0.149477 0.132169 O\n0.920968 0.368671 0.796852 O\n0.865130 0.111988 0.629102 O\n0.674305 0.850523 0.867831 O\n0.894728 0.892704 0.014214 O\n0.634870 0.111988 0.129102 O\n0.555715 0.831904 0.402641 O\n0.844521 0.317810 0.140467 O\n0.134870 0.888012 0.370898 O\n0.105272 0.107296 0.985786 O\n0.825695 0.850523 0.367831 O\n0.944285 0.831904 0.902641 O\n0.444285 0.168096 0.597359 O\n0.055715 0.168096 0.097359 O\n0.365130 0.888012 0.870898 O\n0.174305 0.149477 0.632169 O\n0.155479 0.682190 0.859533 O\n",
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"volume": 758.5612096371117,
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"formula_full": "Ba4 Zn4 Se8 O24",
"formula_reduced": "BaZn(SeO3)2",
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"energy": -207.73887555,
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"updated_at": "2021-11-28T01:35:55.443000Z",
"spacegroup": 14
},
{
"id": "mp-639278",
"created_at": "2022-09-04T14:47:30.135727Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n13.729211 0.000000 0.000000\n0.000000 5.939925 0.000000\n0.000000 0.907605 8.718376\nBa Zn Se O\n4 4 8 24\ndirect\n0.297295 0.275654 0.767584 Ba\n0.202705 0.275654 0.267584 Ba\n0.702705 0.724346 0.232416 Ba\n0.797295 0.724346 0.732416 Ba\n0.636030 0.170984 0.541923 Zn\n0.363970 0.829016 0.458077 Zn\n0.136030 0.829016 0.958077 Zn\n0.863970 0.170984 0.041923 Zn\n0.490618 0.226343 0.253923 Se\n0.990618 0.773657 0.246077 Se\n0.356562 0.733994 0.089174 Se\n0.009382 0.226343 0.753923 Se\n0.643438 0.266006 0.910826 Se\n0.856562 0.266006 0.410826 Se\n0.509382 0.773657 0.746077 Se\n0.143438 0.733994 0.589174 Se\n0.668454 0.339816 0.717448 O\n0.807758 0.501762 0.477955 O\n0.192242 0.498238 0.522045 O\n0.574118 0.352848 0.370050 O\n0.425882 0.647152 0.629950 O\n0.074118 0.647152 0.129950 O\n0.331546 0.660184 0.282552 O\n0.391855 0.147557 0.374744 O\n0.925882 0.352848 0.870050 O\n0.958855 0.972335 0.731931 O\n0.608145 0.852443 0.625256 O\n0.692242 0.501762 0.977955 O\n0.541145 0.972335 0.231931 O\n0.768166 0.056908 0.462883 O\n0.831546 0.339816 0.217448 O\n0.041145 0.027665 0.268069 O\n0.307758 0.498238 0.022045 O\n0.891855 0.852443 0.125256 O\n0.731834 0.056908 0.962883 O\n0.231834 0.943092 0.537117 O\n0.268166 0.943092 0.037117 O\n0.458855 0.027665 0.768069 O\n0.108145 0.147557 0.874744 O\n0.168454 0.660184 0.782552 O\n",
"nsites": 40,
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],
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"volume": 710.9877794353596,
"volume_molar": 10.704171215998924,
"formula_full": "Ba4 Zn4 Se8 O24",
"formula_reduced": "BaZn(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -235.67578225,
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"updated_at": "2021-11-28T01:38:12.344000Z",
"spacegroup": 14
},
{
"id": "mp-1182842",
"created_at": "2022-09-04T14:45:25.838087Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n5.720761 -0.647880 0.000000\n-1.860744 6.778205 0.000000\n0.000000 0.000000 26.368387\nBa Zn Se O\n4 4 8 24\ndirect\n0.594404 0.942693 0.359979 Ba\n0.594404 0.442693 0.140020 Ba\n0.405596 0.057307 0.640020 Ba\n0.405596 0.557307 0.859980 Ba\n0.788806 0.532626 0.523961 Zn\n0.211194 0.467374 0.476039 Zn\n0.211194 0.967374 0.023961 Zn\n0.788806 0.032626 0.976039 Zn\n0.852753 0.149485 0.531121 Se\n0.147247 0.350515 0.031121 Se\n0.214721 0.241444 0.378617 Se\n0.852753 0.649485 0.968879 Se\n0.785279 0.758556 0.621383 Se\n0.785279 0.258556 0.878617 Se\n0.147247 0.850515 0.468879 Se\n0.214721 0.741444 0.121383 Se\n0.533756 0.741709 0.657271 O\n0.174130 0.712165 0.524620 O\n0.825870 0.287835 0.475380 O\n0.733263 0.300383 0.569550 O\n0.266737 0.699617 0.430450 O\n0.266737 0.199617 0.069550 O\n0.466244 0.258291 0.342729 O\n0.992386 0.265237 0.339929 O\n0.733263 0.800383 0.930450 O\n0.918120 0.527562 0.889593 O\n0.007614 0.734763 0.660071 O\n0.174130 0.212165 0.975380 O\n0.918120 0.027562 0.610407 O\n0.182174 0.262964 0.529975 O\n0.533756 0.241709 0.842729 O\n0.081880 0.472438 0.110407 O\n0.825870 0.787835 0.024620 O\n0.007614 0.234763 0.839929 O\n0.182174 0.762964 0.970025 O\n0.817826 0.737036 0.470025 O\n0.817826 0.237036 0.029975 O\n0.081880 0.972438 0.389593 O\n0.992386 0.765237 0.160071 O\n0.466244 0.758291 0.157271 O\n",
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"elements": [
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],
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"volume": 990.6854020646234,
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"formula_full": "Ba4 Zn4 Se8 O24",
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