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{
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"results": [
{
"id": "mp-1245933",
"created_at": "2022-09-04T14:47:22.688844Z",
"structure_string": "Ba6 C2 N6\n1.0\n8.880246 0.000440 0.000000\n-4.439739 7.690136 0.000000\n0.000000 0.000000 4.842861\nBa C N\n6 2 6\ndirect\n0.957266 0.639620 0.250000 Ba\n0.682366 0.042746 0.250000 Ba\n0.360383 0.317631 0.250000 Ba\n0.042734 0.360380 0.750000 Ba\n0.317634 0.957254 0.750000 Ba\n0.639617 0.682369 0.750000 Ba\n0.666665 0.333276 0.750000 C\n0.333335 0.666724 0.250000 C\n0.819182 0.495723 0.750000 N\n0.676536 0.180876 0.750000 N\n0.504286 0.323470 0.750000 N\n0.180818 0.504277 0.250000 N\n0.323464 0.819124 0.250000 N\n0.495714 0.676530 0.250000 N\n",
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"spacegroup": 176
},
{
"id": "mp-726676",
"created_at": "2022-09-04T14:42:45.872056Z",
"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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"density": 3.9075895622503785,
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"volume": 532.2687001926573,
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"formula_full": "Ba4 Br8 O4",
"formula_reduced": "BaBr2O",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:53.919000Z",
"spacegroup": 62
},
{
"id": "mp-1079338",
"created_at": "2022-09-04T14:45:35.042331Z",
"structure_string": "Ba2 Br4 O4\n1.0\n3.426484 4.888001 0.000000\n-3.426484 4.888001 0.000000\n0.000000 4.843112 8.359769\nBa Br O\n2 4 4\ndirect\n0.660328 0.339672 0.250000 Ba\n0.339672 0.660328 0.750000 Ba\n0.121995 0.642181 0.136366 Br\n0.357819 0.878005 0.363634 Br\n0.878005 0.357819 0.863634 Br\n0.642181 0.121995 0.636366 Br\n0.150856 0.278747 0.039766 O\n0.721253 0.849144 0.460234 O\n0.849144 0.721253 0.960234 O\n0.278747 0.150856 0.539766 O\n",
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"density": 3.903438219316355,
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"volume": 280.0298108134175,
"volume_molar": 16.863789377145704,
"formula_full": "Ba2 Br4 O4",
"formula_reduced": "Ba(BrO)2",
"formula_anonymous": "AB2C2",
"energy": -38.37025288,
"energy_per_atom": -3.8370252880000004,
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"updated_at": "2021-11-28T01:37:10.111000Z",
"spacegroup": 15
},
{
"id": "mp-752424",
"created_at": "2022-09-04T14:41:58.226007Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.219232 0.000000 0.000000\n0.000000 10.219232 0.000000\n0.000000 0.000000 7.724198\nBa Br O\n8 12 2\ndirect\n0.000000 0.232136 0.336392 Ba\n0.732136 0.500000 0.836392 Ba\n0.267864 0.500000 0.836392 Ba\n0.000000 0.767864 0.336392 Ba\n0.500000 0.732136 0.163608 Ba\n0.232136 0.000000 0.663608 Ba\n0.767864 0.000000 0.663608 Ba\n0.500000 0.267864 0.163608 Ba\n0.705313 0.294687 0.500000 Br\n0.294687 0.294687 0.500000 Br\n0.000000 0.500000 0.089291 Br\n0.000000 0.500000 0.589291 Br\n0.294687 0.705313 0.500000 Br\n0.705313 0.705313 0.500000 Br\n0.794687 0.794687 0.000000 Br\n0.205313 0.794687 0.000000 Br\n0.500000 0.000000 0.910709 Br\n0.500000 0.000000 0.410709 Br\n0.794687 0.205313 0.000000 Br\n0.205313 0.205313 0.000000 Br\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"density": 4.3012414830163905,
"density_atomic": 0.027272990769369038,
"volume": 806.6588730968492,
"volume_molar": 22.080969450419104,
"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy": -102.50179965,
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"updated_at": "2021-11-28T01:35:37.831000Z",
"spacegroup": 137
},
{
"id": "mp-756942",
"created_at": "2022-09-04T14:41:09.711197Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.479167 0.000000 0.000000\n0.000000 11.057073 0.000000\n0.000000 0.000000 13.797382\nBa Br O\n12 8 8\ndirect\n0.750000 0.071309 0.064304 Ba\n0.750000 0.122384 0.791634 Ba\n0.250000 0.219787 0.453737 Ba\n0.250000 0.280213 0.953737 Ba\n0.750000 0.377616 0.291634 Ba\n0.750000 0.428691 0.564304 Ba\n0.250000 0.571309 0.435696 Ba\n0.250000 0.622384 0.708366 Ba\n0.750000 0.719787 0.046263 Ba\n0.750000 0.780213 0.546263 Ba\n0.250000 0.877616 0.208366 Ba\n0.250000 0.928691 0.935696 Ba\n0.750000 0.106605 0.543056 Br\n0.250000 0.181943 0.204676 Br\n0.250000 0.318057 0.704676 Br\n0.750000 0.393395 0.043056 Br\n0.250000 0.606605 0.956944 Br\n0.750000 0.681943 0.295324 Br\n0.750000 0.818057 0.795324 Br\n0.250000 0.893395 0.456944 Br\n0.002137 0.114522 0.921197 O\n0.497863 0.114522 0.921197 O\n0.002137 0.385478 0.421197 O\n0.497863 0.385478 0.421197 O\n0.997863 0.614522 0.578803 O\n0.502137 0.614522 0.578803 O\n0.997863 0.885478 0.078803 O\n0.502137 0.885478 0.078803 O\n",
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"volume": 988.4530353253357,
"volume_molar": 21.259297547780086,
"formula_full": "Ba12 Br8 O8",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy": -152.70362373,
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"updated_at": "2021-11-28T01:35:14.673000Z",
"spacegroup": 62
},
{
"id": "mp-555218",
"created_at": "2022-09-04T14:41:14.879645Z",
"structure_string": "Ba8 Br12 O2\n1.0\n5.258601 -9.108164 0.000000\n5.258601 9.108164 0.000000\n0.000000 0.000000 8.038767\nBa Br O\n8 12 2\ndirect\n0.199145 0.800855 0.000722 Ba\n0.333333 0.666667 0.418966 Ba\n0.601710 0.800855 0.000722 Ba\n0.800855 0.199145 0.500722 Ba\n0.398290 0.199145 0.500722 Ba\n0.800855 0.601710 0.500722 Ba\n0.666667 0.333333 0.918966 Ba\n0.199145 0.398290 0.000722 Ba\n0.715183 0.857592 0.392948 Br\n0.530814 0.469186 0.208453 Br\n0.142408 0.284817 0.392948 Br\n0.284817 0.142408 0.892948 Br\n0.857592 0.715183 0.892948 Br\n0.857592 0.142408 0.892948 Br\n0.061627 0.530814 0.708453 Br\n0.469186 0.938373 0.708453 Br\n0.142408 0.857592 0.392948 Br\n0.530814 0.061627 0.208453 Br\n0.469186 0.530814 0.708453 Br\n0.938373 0.469186 0.208453 Br\n0.333333 0.666667 0.100234 O\n0.666667 0.333333 0.600234 O\n",
"nsites": 22,
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"density": 4.5057100717682586,
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"volume": 770.0527890925235,
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"formula_full": "Ba8 Br12 O2",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy": -104.38517852,
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"updated_at": "2021-11-28T01:35:16.091000Z",
"spacegroup": 186
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{
"id": "mp-779551",
"created_at": "2022-09-04T14:45:59.229015Z",
"structure_string": "Ba16 Br24 O4\n1.0\n6.300468 0.000000 0.000000\n0.000000 12.684878 0.000000\n0.000000 0.000000 22.232405\nBa Br O\n16 24 4\ndirect\n0.070799 0.522572 0.690301 Ba\n0.470696 0.778392 0.702521 Ba\n0.451666 0.165056 0.574313 Ba\n0.449841 0.588862 0.545392 Ba\n0.949841 0.911138 0.454608 Ba\n0.951666 0.334944 0.425687 Ba\n0.970696 0.721608 0.297479 Ba\n0.570799 0.977428 0.309699 Ba\n0.429201 0.477428 0.190301 Ba\n0.029304 0.221608 0.202521 Ba\n0.048334 0.834944 0.074313 Ba\n0.050159 0.411138 0.045392 Ba\n0.550159 0.088862 0.954608 Ba\n0.548334 0.665056 0.925687 Ba\n0.529304 0.278392 0.797479 Ba\n0.929201 0.022572 0.809699 Ba\n0.480454 0.048929 0.703044 Br\n0.972904 0.765412 0.752233 Br\n0.503629 0.376194 0.649921 Br\n0.950052 0.488571 0.544098 Br\n0.723659 0.804300 0.573537 Br\n0.950958 0.152687 0.536892 Br\n0.450958 0.347313 0.463108 Br\n0.223659 0.695700 0.426463 Br\n0.450052 0.011429 0.455902 Br\n0.003629 0.123806 0.350079 Br\n0.472904 0.734588 0.247767 Br\n0.980454 0.451071 0.296956 Br\n0.019546 0.951071 0.203044 Br\n0.527096 0.234588 0.252233 Br\n0.996371 0.623806 0.149921 Br\n0.549948 0.511429 0.044098 Br\n0.776341 0.195700 0.073537 Br\n0.549042 0.847313 0.036892 Br\n0.049042 0.652687 0.963108 Br\n0.276341 0.304300 0.926463 Br\n0.049948 0.988571 0.955902 Br\n0.496371 0.876194 0.850079 Br\n0.027096 0.265412 0.747767 Br\n0.519546 0.548929 0.796956 Br\n0.323834 0.635341 0.644197 O\n0.823834 0.864659 0.355803 O\n0.176166 0.364659 0.144197 O\n0.676166 0.135341 0.855803 O\n",
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"volume": 1776.8286571325104,
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"formula_full": "Ba16 Br24 O4",
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"energy": -204.40549749,
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"updated_at": "2021-11-28T01:37:17.727000Z",
"spacegroup": 19
},
{
"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",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-Br-O",
"density": 4.427526280553937,
"density_atomic": 0.034059734720055405,
"volume": 469.76290718373434,
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"formula_full": "Ba4 Br8 O4",
"formula_reduced": "BaBr2O",
"formula_anonymous": "ABC2",
"energy": -67.84684745,
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"updated_at": "2021-11-28T01:36:27.566000Z",
"spacegroup": 62
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{
"id": "mp-726134",
"created_at": "2022-09-04T14:44:12.559552Z",
"structure_string": "Ba2 Br4 O14\n1.0\n4.110348 6.352812 0.000000\n-4.110348 6.352812 0.000000\n0.000000 5.755141 6.887625\nBa Br O\n2 4 14\ndirect\n0.348813 0.651187 0.250000 Ba\n0.651187 0.348813 0.750000 Ba\n0.785660 0.831342 0.194991 Br\n0.831342 0.785660 0.694990 Br\n0.214340 0.168658 0.805009 Br\n0.168658 0.214340 0.305009 Br\n0.714787 0.901459 0.018532 O\n0.901459 0.714787 0.518532 O\n0.285213 0.098541 0.981468 O\n0.098541 0.285213 0.481468 O\n0.050028 0.744587 0.108601 O\n0.744587 0.050028 0.608601 O\n0.949972 0.255413 0.891399 O\n0.255413 0.949972 0.391399 O\n0.675361 0.609438 0.367311 O\n0.609438 0.675361 0.867311 O\n0.324639 0.390562 0.632689 O\n0.390562 0.324639 0.132689 O\n0.703404 0.296596 0.250000 O\n0.296596 0.703404 0.750000 O\n",
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"volume": 359.70302112490907,
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"formula_full": "Ba2 Br4 O14",
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"spacegroup": 15
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{
"id": "mp-28514",
"created_at": "2022-09-04T14:42:47.379111Z",
"structure_string": "Ba2 Br4 O12\n1.0\n0.000000 6.217872 6.883654\n4.040721 0.000000 6.883654\n4.040721 6.217872 0.000000\nBa Br O\n2 4 12\ndirect\n0.749210 0.250790 0.250790 Ba\n0.999210 0.500790 0.500790 Ba\n0.483115 0.474308 0.905837 Br\n0.136740 0.905837 0.474308 Br\n0.344163 0.113260 0.766885 Br\n0.775692 0.766885 0.113260 Br\n0.548271 0.346023 0.698875 O\n0.406832 0.698875 0.346023 O\n0.551125 0.843168 0.701729 O\n0.903977 0.701729 0.843168 O\n0.125423 0.135464 0.834231 O\n0.904883 0.834231 0.135464 O\n0.860891 0.524259 0.217613 O\n0.397237 0.217613 0.524259 O\n0.032387 0.852763 0.389109 O\n0.725741 0.389109 0.852763 O\n0.114536 0.124577 0.345117 O\n0.415769 0.345117 0.124577 O\n",
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"volume": 345.8992900932345,
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"formula_full": "Ba2 Br4 O12",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.213000Z",
"spacegroup": 43
},
{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 3.027468037417436,
"density_atomic": 0.053948514068572075,
"volume": 519.0133682720191,
"volume_molar": 11.162755571627917,
"formula_full": "Ba2 Br4 O22",
"formula_reduced": "BaBr2O11",
"formula_anonymous": "AB2C11",
"energy": -120.66226569,
"energy_per_atom": -4.309366631785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.66226569,
"band_gap": 1.9657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.012000Z",
"spacegroup": 176
},
{
"id": "mp-771161",
"created_at": "2022-09-04T14:39:49.280943Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.375383 0.000000 0.000000\n0.000000 11.029449 0.000000\n0.000000 0.000000 13.244943\nBa Br O\n12 8 8\ndirect\n0.250000 0.709945 0.050619 Ba\n0.250000 0.060568 0.076145 Ba\n0.750000 0.864222 0.208912 Ba\n0.250000 0.364222 0.291088 Ba\n0.750000 0.560568 0.423855 Ba\n0.750000 0.209945 0.449381 Ba\n0.250000 0.790055 0.550619 Ba\n0.250000 0.439432 0.576145 Ba\n0.750000 0.635778 0.708912 Ba\n0.250000 0.135778 0.791088 Ba\n0.750000 0.939432 0.923855 Ba\n0.750000 0.290055 0.949381 Ba\n0.750000 0.558231 0.131502 Br\n0.750000 0.185431 0.192349 Br\n0.250000 0.685431 0.307651 Br\n0.250000 0.058231 0.368498 Br\n0.750000 0.941769 0.631502 Br\n0.750000 0.314569 0.692349 Br\n0.250000 0.814569 0.807651 Br\n0.250000 0.441769 0.868498 Br\n0.000375 0.876987 0.073514 O\n0.499625 0.876987 0.073514 O\n0.999625 0.376987 0.426486 O\n0.500375 0.376987 0.426486 O\n0.000375 0.623013 0.573514 O\n0.499625 0.623013 0.573514 O\n0.500375 0.123013 0.926486 O\n0.999625 0.123013 0.926486 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 4.306091280521609,
"density_atomic": 0.030064074626830646,
"volume": 931.3441490399786,
"volume_molar": 20.031019862575604,
"formula_full": "Ba12 Br8 O8",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy": -152.60669853,
"energy_per_atom": -5.450239233214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.83869853,
"band_gap": 2.3516,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.353000Z",
"spacegroup": 62
}
]
}