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{
"id": "mp-1193053",
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"structure_string": "Ba4 C8 O16\n1.0\n6.980781 0.000000 0.000000\n0.000000 7.840137 0.000000\n0.000000 0.000000 9.012607\nBa C O\n4 8 16\ndirect\n0.087624 0.792392 0.173661 Ba\n0.912376 0.292392 0.326339 Ba\n0.587624 0.707608 0.826339 Ba\n0.412376 0.207608 0.673661 Ba\n0.582647 0.632377 0.204840 C\n0.417353 0.132377 0.295160 C\n0.082647 0.867623 0.795160 C\n0.917353 0.367623 0.704840 C\n0.248689 0.364531 0.009189 C\n0.751311 0.864531 0.490811 C\n0.748689 0.135469 0.990811 C\n0.251311 0.635469 0.509189 C\n0.748684 0.579964 0.176279 O\n0.251316 0.079964 0.323721 O\n0.248684 0.920036 0.823721 O\n0.751316 0.420036 0.676279 O\n0.476250 0.731866 0.134616 O\n0.523750 0.231866 0.365384 O\n0.976250 0.768134 0.865384 O\n0.023750 0.268134 0.634616 O\n0.368545 0.421380 0.917793 O\n0.631455 0.921380 0.582207 O\n0.868545 0.078620 0.082207 O\n0.131455 0.578620 0.417793 O\n0.150270 0.435134 0.107390 O\n0.849730 0.935134 0.392610 O\n0.650270 0.064866 0.892610 O\n0.349730 0.564866 0.607390 O\n",
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{
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"created_at": "2022-09-04T14:41:18.312032Z",
"structure_string": "Ba4 C8 O16\n1.0\n6.860596 0.000000 0.000000\n0.000000 8.481908 0.000000\n0.000000 0.000000 8.741690\nBa C O\n4 8 16\ndirect\n0.459445 0.910653 0.597126 Ba\n0.959445 0.589347 0.402874 Ba\n0.540555 0.410653 0.902874 Ba\n0.040555 0.089347 0.097126 Ba\n0.150195 0.738834 0.869791 C\n0.650195 0.761166 0.130209 C\n0.849805 0.238834 0.630209 C\n0.349805 0.261166 0.369791 C\n0.599839 0.574046 0.556635 C\n0.099839 0.925954 0.443365 C\n0.400161 0.074046 0.943365 C\n0.900161 0.425954 0.056635 C\n0.010541 0.802915 0.824186 O\n0.510541 0.697085 0.175814 O\n0.989459 0.302915 0.675814 O\n0.489459 0.197085 0.324186 O\n0.297320 0.681682 0.911094 O\n0.797320 0.818318 0.088906 O\n0.702680 0.181682 0.588906 O\n0.202680 0.318318 0.411094 O\n0.728300 0.596363 0.666670 O\n0.228300 0.903637 0.333330 O\n0.271700 0.096363 0.833330 O\n0.771700 0.403637 0.166670 O\n0.417184 0.575617 0.599322 O\n0.917184 0.924383 0.400678 O\n0.582816 0.075617 0.900678 O\n0.082816 0.424383 0.099322 O\n",
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"formula_full": "Ba4 C8 O16",
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{
"id": "mp-1214434",
"created_at": "2022-09-04T14:45:05.972019Z",
"structure_string": "Ba4 C4 O16\n1.0\n5.416883 0.000000 0.000000\n0.000000 7.141740 0.000000\n0.000000 0.000000 8.829941\nBa C O\n4 4 16\ndirect\n0.250000 0.658082 0.185878 Ba\n0.750000 0.341918 0.814122 Ba\n0.750000 0.158082 0.314122 Ba\n0.250000 0.841918 0.685878 Ba\n0.250000 0.201684 0.060422 C\n0.750000 0.798316 0.939578 C\n0.750000 0.701684 0.439578 C\n0.250000 0.298316 0.560422 C\n0.250000 0.371593 0.415553 O\n0.750000 0.628407 0.584447 O\n0.750000 0.871593 0.084447 O\n0.250000 0.128407 0.915553 O\n0.039290 0.307524 0.079632 O\n0.960710 0.692476 0.920368 O\n0.960710 0.807524 0.420368 O\n0.539290 0.692476 0.920368 O\n0.039290 0.192476 0.579632 O\n0.460710 0.307524 0.079632 O\n0.460710 0.192476 0.579632 O\n0.539290 0.807524 0.420368 O\n0.250000 0.054652 0.161793 O\n0.750000 0.945348 0.838207 O\n0.750000 0.554652 0.338207 O\n0.250000 0.445348 0.661793 O\n",
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"updated_at": "2021-11-28T01:36:52.046000Z",
"spacegroup": 62
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{
"id": "mp-5504",
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"structure_string": "Ba4 C4 O12\n1.0\n5.377740 0.000000 0.000000\n0.000000 6.595715 0.000000\n0.000000 0.000000 9.013562\nBa C O\n4 4 12\ndirect\n0.250000 0.754164 0.583711 Ba\n0.750000 0.245836 0.416289 Ba\n0.250000 0.254164 0.916289 Ba\n0.750000 0.745836 0.083711 Ba\n0.250000 0.921646 0.243906 C\n0.750000 0.078354 0.756094 C\n0.250000 0.421646 0.256094 C\n0.750000 0.578354 0.743906 C\n0.040199 0.421079 0.183731 O\n0.540199 0.578921 0.816269 O\n0.459801 0.921079 0.316269 O\n0.959801 0.078921 0.683731 O\n0.750000 0.585243 0.599510 O\n0.250000 0.414757 0.400490 O\n0.750000 0.085243 0.900490 O\n0.250000 0.914757 0.099510 O\n0.959801 0.578921 0.816269 O\n0.459801 0.421079 0.183731 O\n0.540199 0.078921 0.683731 O\n0.040199 0.921079 0.316269 O\n",
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"formula_full": "Ba4 C4 O12",
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{
"id": "mp-669448",
"created_at": "2022-09-04T14:45:31.508286Z",
"structure_string": "Ba4 C16 N24\n1.0\n4.330842 0.000000 0.000000\n0.000000 11.590742 0.000000\n0.000000 0.000000 16.093845\nBa C N\n4 16 24\ndirect\n0.250000 0.368788 0.214127 Ba\n0.250000 0.131212 0.714127 Ba\n0.750000 0.868788 0.285873 Ba\n0.750000 0.631212 0.785873 Ba\n0.250000 0.868679 0.544239 C\n0.250000 0.373980 0.564970 C\n0.250000 0.250608 0.437762 C\n0.750000 0.749392 0.562238 C\n0.250000 0.126020 0.064970 C\n0.750000 0.626020 0.435030 C\n0.250000 0.838190 0.678401 C\n0.750000 0.873980 0.935030 C\n0.750000 0.368679 0.955761 C\n0.750000 0.161810 0.321599 C\n0.750000 0.750608 0.062238 C\n0.750000 0.338190 0.821599 C\n0.750000 0.131321 0.455761 C\n0.250000 0.249392 0.937762 C\n0.250000 0.631321 0.044239 C\n0.250000 0.661810 0.178401 C\n0.250000 0.583330 0.122024 N\n0.750000 0.388745 0.030548 N\n0.750000 0.931363 0.874423 N\n0.250000 0.431363 0.625577 N\n0.750000 0.815691 0.002913 N\n0.250000 0.315691 0.497087 N\n0.750000 0.684309 0.502913 N\n0.250000 0.876227 0.393825 N\n0.750000 0.416670 0.877976 N\n0.250000 0.184309 0.997087 N\n0.750000 0.123773 0.606175 N\n0.750000 0.231523 0.266790 N\n0.250000 0.888745 0.469452 N\n0.750000 0.083330 0.377976 N\n0.250000 0.916670 0.622024 N\n0.250000 0.731523 0.233210 N\n0.250000 0.768477 0.733210 N\n0.750000 0.376227 0.106175 N\n0.250000 0.611255 0.969452 N\n0.750000 0.268477 0.766790 N\n0.250000 0.623773 0.893825 N\n0.750000 0.568637 0.374423 N\n0.750000 0.111255 0.530548 N\n0.250000 0.068637 0.125577 N\n",
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{
"id": "mp-1188828",
"created_at": "2022-09-04T14:44:11.421088Z",
"structure_string": "Ba4 Br8 O4\n1.0\n4.777695 0.000000 0.000000\n0.000000 9.031214 0.000000\n0.000000 0.000000 10.887149\nBa Br O\n4 8 4\ndirect\n0.250000 0.231415 0.891130 Ba\n0.250000 0.731415 0.608870 Ba\n0.750000 0.768585 0.108870 Ba\n0.750000 0.268585 0.391130 Ba\n0.750000 0.132327 0.098971 Br\n0.750000 0.632327 0.401029 Br\n0.250000 0.867673 0.901029 Br\n0.250000 0.367673 0.598971 Br\n0.750000 0.051096 0.679292 Br\n0.750000 0.551096 0.820708 Br\n0.250000 0.948904 0.320708 Br\n0.250000 0.448904 0.179292 Br\n0.750000 0.351536 0.847454 O\n0.750000 0.851536 0.652546 O\n0.250000 0.648464 0.152546 O\n0.250000 0.148464 0.347454 O\n",
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"formula_full": "Ba4 Br8 O4",
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{
"id": "mp-726676",
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"structure_string": "Ba4 Br8 O4\n1.0\n5.246570 0.000000 0.000000\n0.000000 8.961178 0.000000\n0.000000 0.000000 11.321145\nBa Br O\n4 8 4\ndirect\n0.250000 0.383696 0.692432 Ba\n0.250000 0.116304 0.192432 Ba\n0.750000 0.616304 0.307568 Ba\n0.750000 0.883696 0.807568 Ba\n0.250000 0.395990 0.388877 Br\n0.250000 0.104010 0.888877 Br\n0.750000 0.604010 0.611123 Br\n0.750000 0.895990 0.111123 Br\n0.250000 0.836502 0.394779 Br\n0.250000 0.663498 0.894779 Br\n0.750000 0.163498 0.605221 Br\n0.750000 0.336502 0.105221 Br\n0.250000 0.876069 0.743559 O\n0.250000 0.623931 0.243559 O\n0.750000 0.123931 0.256441 O\n0.750000 0.376069 0.756441 O\n",
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"formula_full": "Ba4 Br8 O4",
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"spacegroup": 62
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{
"id": "mp-27456",
"created_at": "2022-09-04T14:46:14.892784Z",
"structure_string": "Ba4 Br8\n1.0\n5.070394 0.000000 0.000000\n0.000000 8.408842 0.000000\n0.000000 0.000000 10.093837\nBa Br\n4 8\ndirect\n0.250000 0.246068 0.887484 Ba\n0.750000 0.753932 0.112516 Ba\n0.250000 0.746068 0.612516 Ba\n0.750000 0.253932 0.387484 Ba\n0.250000 0.022704 0.165366 Br\n0.750000 0.977296 0.834634 Br\n0.250000 0.522704 0.334634 Br\n0.750000 0.477296 0.665366 Br\n0.750000 0.358380 0.073946 Br\n0.250000 0.641620 0.926054 Br\n0.750000 0.858380 0.426054 Br\n0.250000 0.141620 0.573946 Br\n",
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"formula_full": "Ba4 Br8",
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{
"id": "mp-1079891",
"created_at": "2022-09-04T14:45:32.384954Z",
"structure_string": "Ba4 Br4 O2\n1.0\n-3.372538 3.754334 6.575770\n3.372538 -3.754334 6.575770\n3.372538 3.754334 -6.575770\nBa Br O\n4 4 2\ndirect\n0.909413 0.597098 0.312315 Ba\n0.090587 0.402902 0.687685 Ba\n0.284783 0.097098 0.187685 Ba\n0.715217 0.902902 0.812315 Ba\n0.203599 0.852689 0.350910 Br\n0.796401 0.147311 0.649090 Br\n0.501779 0.352689 0.149090 Br\n0.498221 0.647311 0.850910 Br\n0.000000 0.750000 0.750000 O\n0.000000 0.250000 0.250000 O\n",
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{
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"structure_string": "Ba4 Br4 Cl4\n1.0\n5.062409 0.000000 0.000000\n0.000000 8.148126 0.000000\n0.000000 0.000000 10.286327\nBa Br Cl\n4 4 4\ndirect\n0.250000 0.228260 0.906743 Ba\n0.750000 0.771740 0.093257 Ba\n0.250000 0.728260 0.593257 Ba\n0.750000 0.271740 0.406743 Ba\n0.750000 0.361521 0.091993 Br\n0.250000 0.638479 0.908007 Br\n0.750000 0.861521 0.408007 Br\n0.250000 0.138479 0.591993 Br\n0.250000 0.996914 0.147543 Cl\n0.750000 0.003086 0.852457 Cl\n0.250000 0.496914 0.352457 Cl\n0.750000 0.503086 0.647543 Cl\n",
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"updated_at": "2021-11-28T01:34:52.518000Z",
"spacegroup": 62
},
{
"id": "mp-1012551",
"created_at": "2022-09-04T14:41:13.785098Z",
"structure_string": "Ba4 Br4 Cl4\n1.0\n4.892838 0.000000 0.000000\n0.000000 8.322611 0.000000\n0.000000 0.000000 9.637778\nBa Br Cl\n4 4 4\ndirect\n0.250000 0.264466 0.120358 Ba\n0.750000 0.735534 0.879642 Ba\n0.250000 0.764466 0.379642 Ba\n0.750000 0.235534 0.620358 Ba\n0.250000 0.029287 0.831354 Br\n0.750000 0.970713 0.168646 Br\n0.250000 0.529287 0.668646 Br\n0.750000 0.470713 0.331354 Br\n0.250000 0.142565 0.431421 Cl\n0.750000 0.857435 0.568579 Cl\n0.250000 0.642565 0.068579 Cl\n0.750000 0.357435 0.931421 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Br",
"Cl"
],
"chemical_system": "Ba-Br-Cl",
"density": 4.2765098905803285,
"density_atomic": 0.03057622706404863,
"volume": 392.46176367225956,
"volume_molar": 19.69549986460168,
"formula_full": "Ba4 Br4 Cl4",
"formula_reduced": "BaBrCl",
"formula_anonymous": "ABC",
"energy": -55.08825462,
"energy_per_atom": -4.590687885,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 4.4843,
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"updated_at": "2021-11-28T01:35:12.618000Z",
"spacegroup": 62
},
{
"id": "mp-560550",
"created_at": "2022-09-04T14:48:23.156360Z",
"structure_string": "Ba4 Bi8 B16 O40\n1.0\n6.480267 0.000000 0.000000\n0.000000 10.277322 0.000000\n0.000000 2.857434 12.276967\nBa Bi B O\n4 8 16 40\ndirect\n0.406145 0.872077 0.377082 Ba\n0.093855 0.872077 0.877082 Ba\n0.593855 0.127923 0.622918 Ba\n0.906145 0.127923 0.122918 Ba\n0.850101 0.727784 0.628583 Bi\n0.325905 0.517454 0.617937 Bi\n0.149899 0.272216 0.371417 Bi\n0.174095 0.517454 0.117937 Bi\n0.649899 0.727784 0.128583 Bi\n0.674095 0.482546 0.382063 Bi\n0.825905 0.482546 0.882063 Bi\n0.350101 0.272216 0.871417 Bi\n0.085061 0.216380 0.671927 B\n0.798244 0.388116 0.668932 B\n0.872200 0.197179 0.840620 B\n0.627800 0.197179 0.340620 B\n0.110464 0.993824 0.604402 B\n0.414939 0.216380 0.171927 B\n0.585061 0.783620 0.828073 B\n0.701756 0.388116 0.168932 B\n0.914939 0.783620 0.328073 B\n0.201756 0.611884 0.331068 B\n0.298244 0.611884 0.831068 B\n0.127800 0.802821 0.159380 B\n0.389536 0.993824 0.104402 B\n0.889536 0.006176 0.395598 B\n0.610464 0.006176 0.895598 B\n0.372200 0.802821 0.659380 B\n0.092714 0.503123 0.293234 O\n0.335108 0.126308 0.100212 O\n0.783884 0.290445 0.274253 O\n0.234031 0.911068 0.077832 O\n0.419384 0.054202 0.864554 O\n0.080616 0.054202 0.364554 O\n0.592714 0.496877 0.206766 O\n0.734031 0.088932 0.422168 O\n0.283884 0.709555 0.225747 O\n0.371667 0.562390 0.406944 O\n0.871667 0.437610 0.093056 O\n0.773622 0.712984 0.799708 O\n0.835108 0.873692 0.399788 O\n0.063924 0.687869 0.389039 O\n0.919384 0.945798 0.635446 O\n0.726378 0.712984 0.299708 O\n0.907286 0.496877 0.706766 O\n0.502760 0.727871 0.595651 O\n0.164892 0.126308 0.600212 O\n0.273622 0.287016 0.700292 O\n0.716116 0.290445 0.774253 O\n0.993471 0.132811 0.769938 O\n0.216116 0.709555 0.725747 O\n0.997240 0.727871 0.095651 O\n0.628333 0.437610 0.593056 O\n0.664892 0.873692 0.899788 O\n0.128333 0.562390 0.906944 O\n0.265969 0.911068 0.577832 O\n0.493471 0.867189 0.730062 O\n0.226378 0.287016 0.200292 O\n0.765969 0.088932 0.922168 O\n0.497240 0.272129 0.404349 O\n0.006529 0.867189 0.230062 O\n0.580616 0.945798 0.135446 O\n0.436076 0.687869 0.889039 O\n0.407286 0.503123 0.793234 O\n0.563924 0.312131 0.110961 O\n0.936076 0.312131 0.610961 O\n0.506529 0.132811 0.269938 O\n0.002760 0.272129 0.904349 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Ba-Bi-O",
"density": 6.161912028907209,
"density_atomic": 0.08316583657772507,
"volume": 817.6434314641759,
"volume_molar": 7.241123287892178,
"formula_full": "Ba4 Bi8 B16 O40",
"formula_reduced": "BaBi2(B2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -522.47733593,
"energy_per_atom": -7.683490234264705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.99733593,
"band_gap": 3.2738000000000005,
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"total_magnetization": 0.0012437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.361000Z",
"spacegroup": 14
}
]
}