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{
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"results": [
{
"id": "mp-1233415",
"created_at": "2022-09-04T14:41:10.660722Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -7.722247\n-5.358601 -9.477014 0.000000\n-5.334760 9.475537 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.503368 0.688702 0.348148 Ba\n0.990706 0.349003 0.647179 Ba\n0.509294 0.349003 0.647179 Ba\n0.996632 0.688702 0.348148 Ba\n0.750000 0.233363 0.984557 Ba\n0.750000 0.997621 0.222613 Ba\n0.750000 0.775506 0.765826 Ba\n0.250000 0.681192 0.002641 Ba\n0.250000 0.957580 0.834326 Ba\n0.250000 0.260495 0.247988 Ba\n0.250000 0.196559 0.761338 Mg\n0.750000 0.986875 0.603283 Mn\n0.750000 0.410429 0.362434 Mn\n0.750000 0.624245 0.032341 Mn\n0.250000 0.035633 0.379105 Mn\n0.250000 0.606613 0.633011 Mn\n0.250000 0.365856 0.013917 Mn\n0.750000 0.171072 0.681795 O\n0.750000 0.325214 0.458816 O\n0.750000 0.525742 0.847003 O\n0.250000 0.856702 0.312007 O\n0.250000 0.700425 0.547119 O\n0.250000 0.541903 0.179632 O\n0.750000 0.899933 0.417596 O\n0.750000 0.595177 0.472138 O\n0.750000 0.528257 0.117379 O\n0.250000 0.135352 0.566217 O\n0.250000 0.421960 0.523708 O\n0.250000 0.407167 0.837797 O\n0.573647 0.924095 0.652467 O\n0.571181 0.361046 0.253506 O\n0.575390 0.738643 0.098915 O\n0.074015 0.098325 0.331794 O\n0.075086 0.653319 0.746636 O\n0.085826 0.217033 0.914251 O\n0.425985 0.098325 0.331794 O\n0.424914 0.653319 0.746636 O\n0.414174 0.217033 0.914251 O\n0.926353 0.924095 0.652467 O\n0.928819 0.361046 0.253506 O\n0.924610 0.738643 0.098915 O\n0.541949 0.980648 0.986062 F\n0.958051 0.980648 0.986062 F\n",
"nsites": 43,
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"elements": [
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],
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"density": 4.560658092921367,
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"volume": 782.5201329120721,
"volume_molar": 10.959177646349783,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -305.69696658000004,
"energy_per_atom": -7.109231780930234,
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"updated_at": "2021-11-28T01:35:16.828000Z",
"spacegroup": 6
},
{
"id": "mp-1234770",
"created_at": "2022-09-04T14:45:33.685180Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -8.166605\n-5.385319 -9.318799 0.000000\n-5.116043 9.163617 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.545871 0.603253 0.291419 Ba\n0.005217 0.345463 0.658923 Ba\n0.494783 0.345463 0.658923 Ba\n0.954129 0.603253 0.291419 Ba\n0.750000 0.190951 0.972147 Ba\n0.750000 0.989571 0.234409 Ba\n0.750000 0.766673 0.773237 Ba\n0.250000 0.726381 0.995115 Ba\n0.250000 0.010094 0.771846 Ba\n0.250000 0.258319 0.237223 Ba\n0.250000 0.768308 0.384166 Mg\n0.750000 0.967804 0.593675 Mn\n0.750000 0.380953 0.369733 Mn\n0.750000 0.606574 0.007688 Mn\n0.250000 0.061872 0.401430 Mn\n0.250000 0.612444 0.628599 Mn\n0.250000 0.383586 0.993772 Mn\n0.750000 0.149405 0.653077 O\n0.750000 0.293609 0.465763 O\n0.750000 0.521917 0.818544 O\n0.250000 0.874747 0.290732 O\n0.250000 0.732827 0.539231 O\n0.250000 0.569060 0.200059 O\n0.750000 0.850837 0.401642 O\n0.750000 0.567646 0.475511 O\n0.750000 0.483884 0.069766 O\n0.250000 0.114513 0.585881 O\n0.250000 0.417956 0.523308 O\n0.250000 0.446837 0.868723 O\n0.584104 0.930799 0.670409 O\n0.582760 0.340239 0.255153 O\n0.581394 0.713637 0.085448 O\n0.079336 0.120663 0.355426 O\n0.077550 0.651718 0.744917 O\n0.085314 0.267828 0.970745 O\n0.420664 0.120663 0.355426 O\n0.422450 0.651718 0.744917 O\n0.414686 0.267828 0.970745 O\n0.915896 0.930799 0.670409 O\n0.917240 0.340239 0.255153 O\n0.918606 0.713637 0.085448 O\n0.572708 0.987392 0.008671 F\n0.927292 0.987392 0.008671 F\n",
"nsites": 43,
"nelements": 5,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "Ba-F-Mg-Mn-O",
"density": 4.504023225156523,
"density_atomic": 0.05426827810565865,
"volume": 792.3597634013804,
"volume_molar": 11.096981459914906,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -303.71073296000003,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:02.410000Z",
"spacegroup": 6
},
{
"id": "mp-1233725",
"created_at": "2022-09-04T14:46:26.105551Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.130332 -0.092671 -8.182921\n-5.159678 -9.137155 -0.025801\n-5.286897 9.213532 0.202847\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.491175 0.667675 0.327825 Ba\n0.016982 0.337177 0.674867 Ba\n0.511420 0.346808 0.682088 Ba\n0.973318 0.678539 0.349040 Ba\n0.830617 0.237632 0.978869 Ba\n0.740159 0.018769 0.252802 Ba\n0.761995 0.736257 0.742230 Ba\n0.251565 0.773047 0.011520 Ba\n0.260741 0.983713 0.730156 Ba\n0.170062 0.238529 0.259898 Ba\n0.463420 0.230098 0.075470 Mg\n0.748244 0.976899 0.606824 Mn\n0.749326 0.392800 0.360719 Mn\n0.751979 0.635761 0.031331 Mn\n0.239174 0.016573 0.397338 Mn\n0.256518 0.605621 0.632303 Mn\n0.282737 0.369143 0.966073 Mn\n0.761316 0.165229 0.683622 O\n0.758051 0.320491 0.478754 O\n0.763615 0.529362 0.842837 O\n0.232095 0.828471 0.329127 O\n0.251638 0.676418 0.517661 O\n0.317519 0.404339 0.155732 O\n0.726388 0.884388 0.418746 O\n0.713002 0.589676 0.461668 O\n0.744041 0.530495 0.113993 O\n0.291232 0.117912 0.580979 O\n0.259782 0.414251 0.541873 O\n0.265496 0.484797 0.888116 O\n0.593249 0.924713 0.676643 O\n0.643506 0.232500 0.192083 O\n0.582325 0.746950 0.080703 O\n0.054230 0.086030 0.378814 O\n0.087819 0.663071 0.740215 O\n0.104580 0.255452 0.879759 O\n0.374440 0.048805 0.297768 O\n0.422805 0.673948 0.752812 O\n0.457816 0.248452 0.899459 O\n0.924242 0.911677 0.649411 O\n0.930456 0.397076 0.275265 O\n0.920027 0.750347 0.103797 O\n0.335120 0.050503 0.008611 F\n0.944112 0.032109 0.040951 F\n",
"nsites": 43,
"nelements": 5,
"elements": [
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"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "Ba-F-Mg-Mn-O",
"density": 4.552162750681145,
"density_atomic": 0.05484830379123976,
"volume": 783.9804885063347,
"volume_molar": 10.979629895066768,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -307.55634675,
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"band_gap": 1.0333,
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"updated_at": "2021-11-28T01:37:37.464000Z",
"spacegroup": 1
},
{
"id": "mp-1234925",
"created_at": "2022-09-04T14:47:02.642728Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.069165 0.221420 -7.746281\n-5.149569 -9.213396 0.308987\n-5.378404 9.345986 -0.214944\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.493868 0.660232 0.333924 Ba\n0.004652 0.318540 0.680476 Ba\n0.506132 0.339768 0.666076 Ba\n0.995348 0.681460 0.319524 Ba\n0.732501 0.237648 0.000534 Ba\n0.771953 0.010307 0.246051 Ba\n0.753276 0.766354 0.780203 Ba\n0.267499 0.762352 0.999466 Ba\n0.228047 0.989693 0.753949 Ba\n0.246724 0.233646 0.219797 Ba\n0.000000 0.500000 0.500000 Mg\n0.729397 0.969285 0.602554 Mn\n0.717850 0.401715 0.376207 Mn\n0.756684 0.629832 0.030288 Mn\n0.270603 0.030715 0.397446 Mn\n0.282150 0.598285 0.623793 Mn\n0.243316 0.370169 0.969712 Mn\n0.723894 0.157940 0.690969 O\n0.793443 0.366055 0.515951 O\n0.766243 0.521662 0.847369 O\n0.276106 0.842060 0.309031 O\n0.206557 0.633945 0.484049 O\n0.233757 0.478338 0.152631 O\n0.746458 0.890768 0.417524 O\n0.778367 0.596153 0.479653 O\n0.741184 0.531506 0.118221 O\n0.253542 0.109232 0.582476 O\n0.221633 0.403847 0.520347 O\n0.258816 0.468494 0.881779 O\n0.551132 0.890017 0.640725 O\n0.549300 0.366117 0.253453 O\n0.590911 0.748615 0.085352 O\n0.095215 0.077829 0.339413 O\n0.085017 0.655946 0.728596 O\n0.061130 0.254745 0.902182 O\n0.448868 0.109983 0.359275 O\n0.450700 0.633883 0.746547 O\n0.409089 0.251385 0.914648 O\n0.904785 0.922171 0.660587 O\n0.914983 0.344054 0.271404 O\n0.938870 0.745255 0.097818 O\n0.500000 -0.000000 -0.000000 F\n0.000000 -0.000000 -0.000000 F\n",
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"elements": [
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],
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"volume": 755.9899445015208,
"volume_molar": 10.587622927750575,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
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"updated_at": "2021-11-28T01:37:56.394000Z",
"spacegroup": 2
},
{
"id": "mp-1047848",
"created_at": "2022-09-04T14:44:14.143150Z",
"structure_string": "Ba4 Mg4 Mo4 F28\n1.0\n10.224875 0.000000 0.000000\n0.000000 5.745295 0.000000\n0.000000 0.488073 9.925658\nBa Mg Mo F\n4 4 4 28\ndirect\n0.327766 0.731986 0.496605 Ba\n0.827766 0.268014 0.003395 Ba\n0.672234 0.268014 0.503395 Ba\n0.172234 0.731986 0.996605 Ba\n0.392615 0.311296 0.809887 Mg\n0.892615 0.688704 0.690113 Mg\n0.107385 0.311296 0.309887 Mg\n0.607385 0.688704 0.190113 Mg\n0.611266 0.806589 0.814776 Mo\n0.388734 0.193411 0.185224 Mo\n0.888734 0.806589 0.314776 Mo\n0.111266 0.193411 0.685224 Mo\n0.453360 0.868365 0.123957 F\n0.059012 0.624371 0.374302 F\n0.717623 0.514656 0.750042 F\n0.282377 0.485344 0.249958 F\n0.458946 0.104626 0.375981 F\n0.804247 0.739143 0.507928 F\n0.786812 0.972872 0.750416 F\n0.958946 0.895374 0.124019 F\n0.440988 0.624371 0.874302 F\n0.217623 0.485344 0.749958 F\n0.046640 0.868365 0.623957 F\n0.546640 0.131635 0.876043 F\n0.286812 0.027128 0.749584 F\n0.958750 0.604972 0.868759 F\n0.541054 0.895374 0.624019 F\n0.041054 0.104626 0.875981 F\n0.213188 0.027128 0.249584 F\n0.953360 0.131635 0.376043 F\n0.458750 0.395028 0.631241 F\n0.940988 0.375629 0.625698 F\n0.041250 0.395028 0.131241 F\n0.713188 0.972872 0.250416 F\n0.541250 0.604972 0.368759 F\n0.304247 0.260857 0.992072 F\n0.195753 0.260857 0.492072 F\n0.695753 0.739143 0.007928 F\n0.559012 0.375629 0.125698 F\n0.782377 0.514656 0.250042 F\n",
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"formula_full": "Ba4 Mg4 Mo4 F28",
"formula_reduced": "BaMgMoF7",
"formula_anonymous": "ABCD7",
"energy": -251.27513313000003,
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"updated_at": "2021-11-28T01:36:26.949000Z",
"spacegroup": 14
},
{
"id": "mp-1047912",
"created_at": "2022-09-04T14:40:54.677238Z",
"structure_string": "Ba4 Mg4 Ni4 F28\n1.0\n9.918525 0.000000 0.000000\n0.000000 5.617929 0.000000\n0.000000 0.529801 9.601782\nBa Mg Ni F\n4 4 4 28\ndirect\n0.319035 0.736284 0.500807 Ba\n0.819035 0.263716 0.999193 Ba\n0.680965 0.263716 0.499193 Ba\n0.180965 0.736284 0.000807 Ba\n0.396718 0.301699 0.811086 Mg\n0.896718 0.698301 0.688914 Mg\n0.103282 0.301699 0.311086 Mg\n0.603282 0.698301 0.188914 Mg\n0.613131 0.805584 0.811385 Ni\n0.386869 0.194416 0.188615 Ni\n0.886869 0.805584 0.311385 Ni\n0.113131 0.194416 0.688615 Ni\n0.446802 0.891173 0.126742 F\n0.047137 0.628402 0.366803 F\n0.711399 0.530814 0.749873 F\n0.288601 0.469186 0.250127 F\n0.455498 0.117071 0.363956 F\n0.813008 0.743950 0.495087 F\n0.779379 0.975670 0.751174 F\n0.955498 0.882929 0.136044 F\n0.452863 0.628402 0.866803 F\n0.211399 0.469186 0.750127 F\n0.053198 0.891173 0.626742 F\n0.553198 0.108827 0.873258 F\n0.279379 0.024330 0.748826 F\n0.957072 0.621078 0.876182 F\n0.544502 0.882929 0.636044 F\n0.044502 0.117071 0.863956 F\n0.220621 0.024330 0.248826 F\n0.946802 0.108827 0.373258 F\n0.457072 0.378922 0.623818 F\n0.952863 0.371598 0.633197 F\n0.042928 0.378922 0.123818 F\n0.720621 0.975670 0.251174 F\n0.542928 0.621078 0.376182 F\n0.313008 0.256050 0.004913 F\n0.186992 0.256050 0.504913 F\n0.686992 0.743950 0.995087 F\n0.547137 0.371598 0.133197 F\n0.788601 0.530814 0.249873 F\n",
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"formula_full": "Ba4 Mg4 Ni4 F28",
"formula_reduced": "BaMgNiF7",
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"energy": -217.70466567,
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},
{
"id": "mp-1041269",
"created_at": "2022-09-04T14:42:17.351904Z",
"structure_string": "Ba4 Mg4 Sb4 F28\n1.0\n10.724732 0.000000 0.000000\n0.000000 5.824036 0.000000\n0.000000 0.910515 9.931216\nBa Mg Sb F\n4 4 4 28\ndirect\n0.339581 0.736189 0.476390 Ba\n0.839581 0.263811 0.023610 Ba\n0.660419 0.263811 0.523610 Ba\n0.160419 0.736189 0.976390 Ba\n0.366260 0.301938 0.802749 Mg\n0.866260 0.698062 0.697251 Mg\n0.133740 0.301938 0.302749 Mg\n0.633740 0.698062 0.197251 Mg\n0.588543 0.794494 0.844465 Sb\n0.411457 0.205506 0.155535 Sb\n0.911457 0.794494 0.344465 Sb\n0.088543 0.205506 0.655535 Sb\n0.476246 0.867365 0.136966 F\n0.116124 0.578649 0.402395 F\n0.710754 0.525598 0.769525 F\n0.289246 0.474402 0.230475 F\n0.467109 0.111530 0.355631 F\n0.791800 0.850169 0.524231 F\n0.751664 0.966106 0.770717 F\n0.967109 0.888470 0.144369 F\n0.383876 0.578649 0.902395 F\n0.210754 0.474402 0.730475 F\n0.023754 0.867365 0.636966 F\n0.523754 0.132635 0.863034 F\n0.251664 0.033894 0.729283 F\n0.950110 0.595493 0.865466 F\n0.532891 0.888470 0.644369 F\n0.032891 0.111530 0.855631 F\n0.248336 0.033894 0.229283 F\n0.976246 0.132635 0.363034 F\n0.450110 0.404507 0.634534 F\n0.883876 0.421351 0.597605 F\n0.049890 0.404507 0.134534 F\n0.748336 0.966106 0.270717 F\n0.549890 0.595493 0.365466 F\n0.291800 0.149831 0.975769 F\n0.208200 0.149831 0.475769 F\n0.708200 0.850169 0.024231 F\n0.616124 0.421351 0.097605 F\n0.789246 0.525598 0.269525 F\n",
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