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{
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"results": [
{
"id": "mp-1195656",
"created_at": "2022-09-04T14:43:14.517168Z",
"structure_string": "Ba4 Mn4 P4 O16 F8\n1.0\n13.015953 0.000000 0.000000\n0.000000 5.265448 0.000000\n0.000000 3.542775 7.225293\nBa Mn P O F\n4 4 4 16 8\ndirect\n0.703043 0.851590 0.689893 Ba\n0.203043 0.148410 0.810107 Ba\n0.296957 0.148410 0.310107 Ba\n0.796957 0.851590 0.189893 Ba\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.890190 0.370179 0.697212 P\n0.390190 0.629821 0.802788 P\n0.109810 0.629821 0.302788 P\n0.609810 0.370179 0.197212 P\n0.787063 0.276646 0.797226 O\n0.287063 0.723354 0.702774 O\n0.212937 0.723354 0.202774 O\n0.712937 0.276646 0.297226 O\n0.905234 0.211979 0.574201 O\n0.405234 0.788021 0.925799 O\n0.094766 0.788021 0.425799 O\n0.594766 0.211979 0.074201 O\n0.981319 0.310291 0.836682 O\n0.481319 0.689709 0.663318 O\n0.018681 0.689709 0.163318 O\n0.518681 0.310291 0.336682 O\n0.886002 0.695506 0.561746 O\n0.386002 0.304494 0.938254 O\n0.113998 0.304494 0.438254 O\n0.613998 0.695506 0.061746 O\n0.864964 0.661873 0.947143 F\n0.364964 0.338127 0.552857 F\n0.135036 0.338127 0.052857 F\n0.635036 0.661873 0.447143 F\n0.062380 0.831776 0.764292 F\n0.562380 0.168224 0.735708 F\n0.937620 0.168224 0.235708 F\n0.437620 0.831776 0.264292 F\n",
"nsites": 36,
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"elements": [
"Ba",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-O-P",
"density": 4.362517837777032,
"density_atomic": 0.07270022209412136,
"volume": 495.1841818776371,
"volume_molar": 8.283524570534922,
"formula_full": "Ba4 Mn4 P4 O16 F8",
"formula_reduced": "BaMnP(O2F)2",
"formula_anonymous": "ABCD2E4",
"energy": -269.79636272,
"energy_per_atom": -7.494343408888889,
"energy_above_hull": null,
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"band_gap": 0.9484,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.538000Z",
"spacegroup": 14
},
{
"id": "mp-1080029",
"created_at": "2022-09-04T14:46:24.181428Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.320332 -0.000166 -0.000021\n-0.000166 4.320411 -0.000022\n-2.160132 -2.160174 10.010068\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.328616 0.328616 0.657249 Ba\n0.671383 0.671383 0.342751 Ba\n0.500004 0.000001 0.999998 Mn\n0.000000 0.500002 0.000003 Mn\n0.906422 0.906422 0.813030 Se\n0.093577 0.093577 0.186970 Se\n0.499999 0.500000 0.000000 O\n0.749999 0.249998 0.499997 F\n0.250000 0.750000 0.500002 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Mn",
"Se",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-O-Se",
"density": 5.300809103539581,
"density_atomic": 0.04816862287585624,
"volume": 186.84362272916687,
"volume_molar": 12.502206624259758,
"formula_full": "Ba2 Mn2 Se2 O1 F2",
"formula_reduced": "Ba2Mn2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -60.84928298,
"energy_per_atom": -6.761031442222222,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -54.95828298,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 139
},
{
"id": "mp-1214579",
"created_at": "2022-09-04T14:44:18.325236Z",
"structure_string": "Ba2 Mn1 P2 F1\n1.0\n3.777630 0.000000 0.000000\n0.000000 3.777630 0.000000\n0.000000 0.000000 15.717031\nBa Mn P F\n2 1 2 1\ndirect\n0.500000 0.500000 0.157096 Ba\n0.500000 0.500000 0.842904 Ba\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.649174 P\n0.500000 0.500000 0.350826 P\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"P",
"F"
],
"chemical_system": "Ba-F-Mn-P",
"density": 3.039436560447514,
"density_atomic": 0.026751115917014737,
"volume": 224.28970883355822,
"volume_molar": 22.51173662691838,
"formula_full": "Ba2 Mn1 P2 F1",
"formula_reduced": "Ba2MnP2F",
"formula_anonymous": "ABC2D2",
"energy": -27.14406064,
"energy_per_atom": -4.524010106666666,
"energy_above_hull": null,
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"energy_uncorrected": -25.01406064,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9829873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.427000Z",
"spacegroup": 123
},
{
"id": "mp-1078949",
"created_at": "2022-09-04T14:42:40.100931Z",
"structure_string": "Ba2 Mn2 Sb2 F2\n1.0\n4.605230 0.000000 0.000000\n0.000000 4.605230 0.000000\n0.000000 0.000000 10.048675\nBa Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.644458 Ba\n0.500000 0.000000 0.355542 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.172401 Sb\n0.500000 0.000000 0.827599 Sb\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Sb",
"F"
],
"chemical_system": "Ba-F-Mn-Sb",
"density": 5.1897024196753785,
"density_atomic": 0.037538640181070754,
"volume": 213.1137399067024,
"volume_molar": 16.042511745102388,
"formula_full": "Ba2 Mn2 Sb2 F2",
"formula_reduced": "BaMnSbF",
"formula_anonymous": "ABCD",
"energy": -49.18769117,
"energy_per_atom": -6.14846139625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -44.54369117,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.374000Z",
"spacegroup": 129
},
{
"id": "mp-1214547",
"created_at": "2022-09-04T14:45:10.959864Z",
"structure_string": "Ba4 Mn4 V4 F28\n1.0\n2.661863 7.003945 0.000000\n-2.661863 7.003945 0.000000\n0.000000 0.003953 15.209005\nBa Mn V F\n4 4 4 28\ndirect\n0.351241 0.261203 0.376542 Ba\n0.648760 0.738797 0.623458 Ba\n0.738797 0.648760 0.123458 Ba\n0.261203 0.351241 0.876542 Ba\n0.629221 0.597599 0.372637 Mn\n0.370779 0.402401 0.627363 Mn\n0.402401 0.370779 0.127363 Mn\n0.597599 0.629221 0.872637 Mn\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.056439 0.943561 0.250000 V\n0.943561 0.056439 0.750000 V\n0.617503 0.234697 0.005705 F\n0.382497 0.765303 0.994295 F\n0.765303 0.382497 0.494295 F\n0.234697 0.617503 0.505705 F\n0.316088 0.180353 0.085995 F\n0.683912 0.819647 0.914005 F\n0.819647 0.683912 0.414005 F\n0.180353 0.316088 0.585995 F\n0.444855 0.889784 0.273954 F\n0.555145 0.110216 0.726046 F\n0.110216 0.555145 0.226046 F\n0.889784 0.444855 0.773954 F\n0.364044 0.669024 0.166959 F\n0.635956 0.330976 0.833041 F\n0.330976 0.635956 0.333041 F\n0.669024 0.364044 0.666959 F\n0.710550 0.079055 0.219813 F\n0.289450 0.920945 0.780187 F\n0.920945 0.289450 0.280187 F\n0.079055 0.710550 0.719813 F\n0.298126 0.932931 0.461934 F\n0.701874 0.067069 0.538066 F\n0.067069 0.701874 0.038066 F\n0.932931 0.298126 0.961934 F\n0.139478 0.943561 0.624891 F\n0.860522 0.056439 0.375109 F\n0.056439 0.860522 0.875109 F\n0.943561 0.139478 0.124891 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"V",
"F"
],
"chemical_system": "Ba-F-Mn-V",
"density": 4.406190878132368,
"density_atomic": 0.07053436589637002,
"volume": 567.0994484981761,
"volume_molar": 8.537881759435967,
"formula_full": "Ba4 Mn4 V4 F28",
"formula_reduced": "BaMnVF7",
"formula_anonymous": "ABCD7",
"energy": -269.82053722,
"energy_per_atom": -6.7455134305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.41253722,
"band_gap": 2.0544,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.643000Z",
"spacegroup": 15
},
{
"id": "mp-1049236",
"created_at": "2022-09-04T14:40:19.869180Z",
"structure_string": "Ba6 Y3 Mn6 F33\n1.0\n4.011494 -6.948111 0.000000\n4.011494 6.948111 0.000000\n0.000000 0.000000 13.666519\nBa Y Mn F\n6 3 6 33\ndirect\n0.883388 0.842887 0.663333 Ba\n0.502672 0.185842 0.814502 Ba\n0.959499 0.116612 0.996667 Ba\n0.814158 0.316830 0.481169 Ba\n0.683170 0.497328 0.147836 Ba\n0.157113 0.040501 0.330000 Ba\n0.459196 0.674397 0.892465 Y\n0.215201 0.540804 0.225799 Y\n0.325603 0.784799 0.559132 Y\n0.946930 0.659316 0.891180 Mn\n0.092440 0.396736 0.724702 Mn\n0.603264 0.695704 0.391369 Mn\n0.712386 0.053070 0.224513 Mn\n0.304296 0.907560 0.058036 Mn\n0.340684 0.287614 0.557847 Mn\n0.007033 0.762756 0.036386 F\n0.818554 0.373712 0.930477 F\n0.755723 0.992967 0.369719 F\n0.427962 0.072244 0.486140 F\n0.918492 0.984513 0.179891 F\n0.299474 0.327576 0.191472 F\n0.927756 0.355718 0.152807 F\n0.672424 0.971898 0.858139 F\n0.066021 0.081508 0.513224 F\n0.598389 0.012624 0.079181 F\n0.644282 0.572038 0.819474 F\n0.237244 0.244277 0.703053 F\n0.661398 0.696409 0.001863 F\n0.359027 0.173585 0.001825 F\n0.035011 0.338602 0.335197 F\n0.626288 0.444842 0.597143 F\n0.285731 0.821846 0.901721 F\n0.414234 0.401611 0.412514 F\n0.324328 0.707891 0.390725 F\n0.303591 0.964989 0.668530 F\n0.383563 0.675672 0.724059 F\n0.826415 0.185443 0.668491 F\n0.814557 0.640973 0.335158 F\n0.536115 0.714269 0.235054 F\n0.987376 0.585766 0.745848 F\n0.015487 0.933979 0.846558 F\n0.555158 0.181446 0.263810 F\n0.192352 0.396901 0.872104 F\n0.204549 0.807648 0.205438 F\n0.292109 0.616437 0.057392 F\n0.028102 0.700526 0.524806 F\n0.178154 0.463885 0.568388 F\n0.603099 0.795451 0.538771 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Y",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn-Y",
"density": 4.462315412588035,
"density_atomic": 0.06300578651689098,
"volume": 761.834787779879,
"volume_molar": 9.558075683073248,
"formula_full": "Ba6 Y3 Mn6 F33",
"formula_reduced": "Ba2YMn2F11",
"formula_anonymous": "AB2C2D11",
"energy": -328.18796339,
"energy_per_atom": -6.837249237291666,
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"updated_at": "2021-11-28T01:34:47.630000Z",
"spacegroup": 145
},
{
"id": "mp-1047907",
"created_at": "2022-09-04T14:44:27.126409Z",
"structure_string": "Ba4 Mn4 Zn4 F28\n1.0\n10.033797 0.000000 0.000000\n0.000000 5.796310 0.000000\n0.000000 0.606054 9.595423\nBa Mn Zn F\n4 4 4 28\ndirect\n0.313624 0.731046 0.500059 Ba\n0.813624 0.268954 0.999941 Ba\n0.686376 0.268954 0.499941 Ba\n0.186376 0.731046 0.000059 Ba\n0.609674 0.806484 0.810998 Mn\n0.390326 0.193516 0.189002 Mn\n0.890326 0.806484 0.310998 Mn\n0.109674 0.193516 0.689002 Mn\n0.400220 0.303343 0.807773 Zn\n0.900220 0.696657 0.692227 Zn\n0.099780 0.303343 0.307773 Zn\n0.599780 0.696657 0.192227 Zn\n0.440537 0.873968 0.121320 F\n0.050020 0.634340 0.369307 F\n0.716418 0.522143 0.744607 F\n0.283582 0.477857 0.255393 F\n0.458555 0.114736 0.363488 F\n0.811720 0.741269 0.489068 F\n0.777768 0.975341 0.747780 F\n0.958555 0.885264 0.136512 F\n0.449980 0.634340 0.869307 F\n0.216418 0.477857 0.755393 F\n0.059463 0.873968 0.621320 F\n0.559463 0.126032 0.878680 F\n0.277768 0.024659 0.752220 F\n0.958598 0.616751 0.881569 F\n0.541445 0.885264 0.636512 F\n0.041445 0.114736 0.863488 F\n0.222232 0.024659 0.252220 F\n0.940537 0.126032 0.378680 F\n0.458598 0.383249 0.618431 F\n0.949980 0.365660 0.630693 F\n0.041402 0.383249 0.118431 F\n0.722232 0.975341 0.247780 F\n0.541402 0.616751 0.381569 F\n0.311720 0.258731 0.010932 F\n0.188280 0.258731 0.510932 F\n0.688280 0.741269 0.989068 F\n0.550020 0.365660 0.130693 F\n0.783582 0.522143 0.244607 F\n",
"nsites": 40,
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"elements": [
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"Mn",
"Zn",
"F"
],
"chemical_system": "Ba-F-Mn-Zn",
"density": 4.64975620522522,
"density_atomic": 0.07167685673221585,
"volume": 558.0601860017338,
"volume_molar": 8.401792481635557,
"formula_full": "Ba4 Mn4 Zn4 F28",
"formula_reduced": "BaMnZnF7",
"formula_anonymous": "ABCD7",
"energy": -229.27193083,
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"updated_at": "2021-11-28T01:36:35.377000Z",
"spacegroup": 14
},
{
"id": "mp-1040864",
"created_at": "2022-09-04T14:42:48.181329Z",
"structure_string": "Ba6 Mo6 F33\n1.0\n4.016729 -6.957179 0.000000\n4.016729 6.957179 0.000000\n0.000000 0.000000 14.646048\nBa Mo F\n6 6 33\ndirect\n0.935045 0.859685 0.649981 Ba\n0.487260 0.076310 0.807501 Ba\n0.924640 0.064955 0.983314 Ba\n0.923690 0.410951 0.474168 Ba\n0.589049 0.512740 0.140834 Ba\n0.140315 0.075360 0.316648 Ba\n0.935606 0.600098 0.888541 Mo\n0.188971 0.439938 0.729415 Mo\n0.560062 0.749033 0.396082 Mo\n0.664492 0.064394 0.221874 Mo\n0.250967 0.811029 0.062748 Mo\n0.399902 0.335508 0.555207 Mo\n0.959979 0.680940 0.033525 F\n0.828958 0.329250 0.944422 F\n0.720961 0.040021 0.366859 F\n0.530266 0.196714 0.501166 F\n0.846918 0.965662 0.177927 F\n0.256166 0.251129 0.163572 F\n0.803286 0.333551 0.167833 F\n0.748871 0.005037 0.830238 F\n0.118744 0.153082 0.511260 F\n0.545626 0.982402 0.086923 F\n0.666449 0.469734 0.834500 F\n0.319060 0.279039 0.700192 F\n0.660672 0.721352 0.004780 F\n0.280095 0.049331 0.007116 F\n0.060680 0.339328 0.338113 F\n0.670750 0.499708 0.611088 F\n0.249267 0.746841 0.924618 F\n0.436776 0.454374 0.420256 F\n0.322328 0.747644 0.411834 F\n0.278648 0.939320 0.671447 F\n0.425316 0.677672 0.745167 F\n0.950669 0.230764 0.673783 F\n0.769236 0.719905 0.340450 F\n0.497574 0.750733 0.257951 F\n0.017598 0.563224 0.753590 F\n0.034338 0.881256 0.844594 F\n0.500292 0.171042 0.277755 F\n0.155279 0.355790 0.854748 F\n0.200510 0.844721 0.188082 F\n0.252356 0.574684 0.078500 F\n0.994963 0.743834 0.496905 F\n0.253159 0.502426 0.591285 F\n0.644210 0.799490 0.521415 F\n",
"nsites": 45,
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"elements": [
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"Mo",
"F"
],
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"density": 4.111024963694305,
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"volume": 818.5706294801605,
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"formula_full": "Ba6 Mo6 F33",
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"formula_anonymous": "A2B2C11",
"energy": -284.20859229,
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"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 145
},
{
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