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"results": [
{
"id": "mp-559484",
"created_at": "2022-09-04T14:47:12.692906Z",
"structure_string": "Ba22 Os8 O48\n1.0\n-6.210189 6.210189 8.489802\n6.210189 -6.210189 8.489802\n6.210189 6.210189 -8.489802\nBa Os O\n22 8 48\ndirect\n0.130515 0.449357 0.265787 Ba\n0.225732 0.781963 0.028111 Ba\n0.199357 0.433570 0.818842 Ba\n0.947621 0.475732 0.943769 Ba\n0.524268 0.468037 0.471889 Ba\n0.135272 0.869485 0.318842 Ba\n0.514014 0.014014 0.500000 Ba\n0.985986 0.485986 0.500000 Ba\n0.764014 0.764014 0.000000 Ba\n0.614728 0.380515 0.181158 Ba\n0.802379 0.774268 0.556231 Ba\n0.619485 0.800643 0.234213 Ba\n0.183570 0.864728 0.734213 Ba\n0.996148 0.052379 0.528111 Ba\n0.750000 0.250000 0.500000 Ba\n0.753852 0.197621 0.971889 Ba\n0.550643 0.816430 0.681158 Ba\n0.218037 0.246148 0.443769 Ba\n0.235986 0.235986 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.566430 0.385272 0.765787 Ba\n0.531963 0.003852 0.056231 Ba\n0.375000 0.125000 0.750000 Os\n0.375000 0.625000 0.750000 Os\n0.875000 0.625000 0.750000 Os\n0.375000 0.625000 0.250000 Os\n0.875000 0.625000 0.250000 Os\n0.875000 0.125000 0.750000 Os\n0.375000 0.125000 0.250000 Os\n0.875000 0.125000 0.250000 Os\n0.761509 0.232427 0.245569 O\n0.974986 0.248986 0.746990 O\n0.202492 0.486326 0.089249 O\n0.236326 0.647077 0.783834 O\n0.265939 0.011509 0.029082 O\n0.751465 0.998474 0.023735 O\n0.988491 0.017573 0.254431 O\n0.973995 0.701357 0.463823 O\n0.218851 0.967648 0.601698 O\n0.484061 0.238491 0.470918 O\n0.977996 0.224986 0.225999 O\n0.397077 0.113243 0.910751 O\n0.384050 0.632847 0.101698 O\n0.032352 0.634050 0.251203 O\n0.986857 0.515939 0.754431 O\n0.998535 0.251526 0.476265 O\n0.772004 0.025014 0.274001 O\n0.367153 0.468851 0.751203 O\n0.489828 0.026005 0.727362 O\n0.248004 0.022004 0.246990 O\n0.767573 0.013143 0.529082 O\n0.382847 0.781149 0.748797 O\n0.763143 0.734061 0.745569 O\n0.501996 0.227996 0.253010 O\n0.513674 0.602923 0.716166 O\n0.365950 0.617153 0.398302 O\n0.886757 0.797508 0.283834 O\n0.451357 0.487534 0.227362 O\n0.775261 0.522270 0.523735 O\n0.998986 0.751996 0.774001 O\n0.982427 0.236857 0.970918 O\n0.751014 0.498004 0.725999 O\n0.001526 0.025261 0.752991 O\n0.775014 0.001014 0.753010 O\n0.272270 0.248535 0.247009 O\n0.748474 0.224739 0.747009 O\n0.776005 0.548643 0.036177 O\n0.974739 0.727730 0.976265 O\n0.260172 0.223995 0.772638 O\n0.298643 0.762466 0.272638 O\n0.352923 0.136757 0.589249 O\n0.547508 0.763674 0.410751 O\n0.717648 0.615950 0.248797 O\n0.531149 0.282352 0.898302 O\n0.477730 0.001465 0.252991 O\n0.237534 0.510172 0.536177 O\n0.863243 0.452492 0.216166 O\n0.512466 0.739828 0.963823 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ba",
"Os",
"O"
],
"chemical_system": "Ba-O-Os",
"density": 6.733775540697425,
"density_atomic": 0.05955625961304704,
"volume": 1309.6860096115317,
"volume_molar": 10.111683976004302,
"formula_full": "Ba22 Os8 O48",
"formula_reduced": "Ba11(OsO6)4",
"formula_anonymous": "A4B11C24",
"energy": -566.40972541,
"energy_per_atom": -7.261663146282051,
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"updated_at": "2021-11-28T01:37:58.088000Z",
"spacegroup": 88
},
{
"id": "mp-1193881",
"created_at": "2022-09-04T14:47:12.698523Z",
"structure_string": "K4 Zn4 Br12 O8\n1.0\n7.347935 0.000000 0.000000\n0.000000 8.960383 0.000000\n0.000000 0.000000 13.544462\nK Zn Br O\n4 4 12 8\ndirect\n0.896719 0.468380 0.092010 K\n0.396719 0.031620 0.907990 K\n0.103281 0.968380 0.407990 K\n0.603281 0.531620 0.592010 K\n0.326520 0.475406 0.912304 Zn\n0.826520 0.024594 0.087696 Zn\n0.673480 0.975406 0.587696 Zn\n0.173480 0.524594 0.412304 Zn\n0.353632 0.341037 0.764201 Br\n0.853632 0.158963 0.235799 Br\n0.646368 0.841037 0.735799 Br\n0.146368 0.658963 0.264201 Br\n0.403248 0.356425 0.062320 Br\n0.903248 0.143575 0.937680 Br\n0.596752 0.856425 0.437680 Br\n0.096752 0.643575 0.562320 Br\n0.164677 0.700580 0.918807 Br\n0.664677 0.799420 0.081193 Br\n0.835323 0.200580 0.581193 Br\n0.335323 0.299420 0.418807 Br\n0.741160 0.519257 0.876444 O\n0.241160 0.980743 0.123556 O\n0.258840 0.019257 0.623556 O\n0.758840 0.480743 0.376444 O\n0.823164 0.480229 0.801331 O\n0.323164 0.019771 0.198669 O\n0.176836 0.980229 0.698669 O\n0.676836 0.519771 0.301331 O\n",
"nsites": 28,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-K-O-Zn",
"density": 2.8021742391448954,
"density_atomic": 0.031398174079359006,
"volume": 891.771602043797,
"volume_molar": 19.179907547423035,
"formula_full": "K4 Zn4 Br12 O8",
"formula_reduced": "KZnBr3O2",
"formula_anonymous": "ABC2D3",
"energy": -93.82061068,
"energy_per_atom": -3.3507360957142858,
"energy_above_hull": null,
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"energy_uncorrected": -92.53261068,
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"updated_at": "2021-11-28T01:37:53.940000Z",
"spacegroup": 19
},
{
"id": "mp-1234034",
"created_at": "2022-09-04T14:47:12.704362Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.463092 0.441355 -0.241929\n-0.761154 5.097690 -6.359972\n0.273840 -5.138114 -3.220475\nMg Mn O F\n1 6 4 8\ndirect\n0.998684 0.328001 0.830256 Mg\n0.421763 0.989586 0.532942 Mn\n0.675716 0.688808 0.159321 Mn\n0.495639 0.345900 0.833115 Mn\n0.947001 0.690521 0.662191 Mn\n0.000109 0.329893 0.335730 Mn\n0.012159 0.972486 0.016023 Mn\n0.799143 0.791612 0.927867 O\n0.705405 0.797795 0.469022 O\n0.752142 0.442967 0.073461 O\n0.253483 0.234286 0.598096 O\n0.756552 0.439310 0.611186 F\n0.854075 0.116528 0.281894 F\n0.791278 0.142776 0.797823 F\n0.180322 0.534246 0.857692 F\n0.327703 0.874418 0.201483 F\n0.111396 0.563380 0.404823 F\n0.230065 0.226079 0.059784 F\n0.201250 0.874739 0.722291 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.561095509966574,
"density_atomic": 0.07149500134882919,
"volume": 265.75284483592986,
"volume_molar": 8.423163363012678,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -140.57093506,
"energy_per_atom": -7.39847026631579,
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"updated_at": "2021-11-28T01:37:58.529000Z",
"spacegroup": 1
},
{
"id": "mp-1228850",
"created_at": "2022-09-04T14:47:12.737864Z",
"structure_string": "As4 Xe4 O8 F28\n1.0\n8.947323 0.000000 0.000000\n0.000000 9.081728 0.000000\n0.000000 0.000000 9.236017\nAs Xe O F\n4 4 8 28\ndirect\n0.131080 0.370995 0.109886 As\n0.368920 0.629005 0.609886 As\n0.631080 0.129005 0.890114 As\n0.868920 0.870995 0.390114 As\n0.013890 0.937095 0.949138 Xe\n0.486110 0.062905 0.449138 Xe\n0.513890 0.562905 0.050862 Xe\n0.986110 0.437095 0.550862 Xe\n0.107954 0.027368 0.795393 O\n0.392046 0.972632 0.295393 O\n0.607954 0.472632 0.204607 O\n0.892046 0.527368 0.704607 O\n0.980828 0.742662 0.901453 O\n0.519172 0.257338 0.401453 O\n0.480828 0.757338 0.098547 O\n0.019172 0.242662 0.598547 O\n0.956936 0.455556 0.118178 F\n0.543064 0.544444 0.618178 F\n0.456936 0.044444 0.881822 F\n0.043064 0.955556 0.381822 F\n0.051349 0.190687 0.110051 F\n0.448651 0.809313 0.610051 F\n0.551349 0.309313 0.889949 F\n0.948651 0.690687 0.389949 F\n0.313143 0.294569 0.111158 F\n0.186857 0.705431 0.611158 F\n0.813143 0.205431 0.888842 F\n0.686857 0.794569 0.388842 F\n0.223085 0.549678 0.115848 F\n0.276915 0.450322 0.615848 F\n0.723085 0.950322 0.884152 F\n0.776915 0.049678 0.384152 F\n0.134223 0.366161 0.305365 F\n0.365777 0.633839 0.805365 F\n0.634223 0.133839 0.694635 F\n0.865777 0.866161 0.194635 F\n0.132361 0.375731 0.920714 F\n0.367639 0.624269 0.420714 F\n0.632361 0.124269 0.079286 F\n0.867639 0.875731 0.579286 F\n0.196972 0.900372 0.074645 F\n0.303028 0.099628 0.574645 F\n0.696972 0.599628 0.925355 F\n0.803028 0.400372 0.425355 F\n",
"nsites": 44,
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"elements": [
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"Xe",
"O",
"F"
],
"chemical_system": "As-F-O-Xe",
"density": 3.2852870864693475,
"density_atomic": 0.058628171096915205,
"volume": 750.4924539990488,
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"formula_full": "As4 Xe4 O8 F28",
"formula_reduced": "AsXeO2F7",
"formula_anonymous": "ABC2D7",
"energy": -169.58667609999998,
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"updated_at": "2021-11-28T01:37:55.945000Z",
"spacegroup": 19
},
{
"id": "mp-1197555",
"created_at": "2022-09-04T14:47:12.740200Z",
"structure_string": "Ca2 Al4 Si8 O28\n1.0\n6.656729 7.506001 0.000000\n-6.656729 7.506001 0.000000\n0.000000 2.726087 7.075519\nCa Al Si O\n2 4 8 28\ndirect\n0.259347 0.259347 0.752902 Ca\n0.751907 0.751907 0.230623 Ca\n0.940774 0.326310 0.750649 Al\n0.326310 0.940774 0.750649 Al\n0.683280 0.068616 0.220547 Al\n0.068616 0.683280 0.220547 Al\n0.126431 0.360346 0.330459 Si\n0.360346 0.126431 0.330459 Si\n0.967797 0.202578 0.161699 Si\n0.202578 0.967797 0.161699 Si\n0.804522 0.039303 0.810539 Si\n0.039303 0.804522 0.810539 Si\n0.647155 0.882014 0.644906 Si\n0.882014 0.647155 0.644906 Si\n0.267782 0.267782 0.258957 O\n0.095260 0.338594 0.560171 O\n0.338594 0.095260 0.560171 O\n0.031359 0.272438 0.934911 O\n0.272438 0.031359 0.934911 O\n0.995573 0.304023 0.284217 O\n0.304023 0.995573 0.284217 O\n0.854611 0.487420 0.747585 O\n0.487420 0.854611 0.747585 O\n0.053677 0.053677 0.217907 O\n0.832894 0.200225 0.762695 O\n0.200225 0.832894 0.762695 O\n0.805999 0.180610 0.205422 O\n0.180610 0.805999 0.205422 O\n0.948689 0.948689 0.747435 O\n0.740399 0.976709 0.039096 O\n0.976709 0.740399 0.039096 O\n0.693932 0.014351 0.699357 O\n0.014351 0.693932 0.699357 O\n0.520093 0.148570 0.219631 O\n0.148570 0.520093 0.219631 O\n0.675809 0.916662 0.413564 O\n0.916662 0.675809 0.413564 O\n0.742779 0.742779 0.715721 O\n0.737233 0.506735 0.220956 O\n0.506735 0.737233 0.220956 O\n0.479824 0.279368 0.831823 O\n0.279368 0.479824 0.831823 O\n",
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"volume": 707.0624797100983,
"volume_molar": 10.138166140306797,
"formula_full": "Ca2 Al4 Si8 O28",
"formula_reduced": "CaAl2(Si2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -319.60873257,
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"updated_at": "2021-11-28T01:38:00.466000Z",
"spacegroup": 8
},
{
"id": "mp-1185996",
"created_at": "2022-09-04T14:47:12.992026Z",
"structure_string": "Mn1 B1 O3\n1.0\n3.397224 0.000000 0.000000\n0.000000 3.397224 0.000000\n0.000000 0.000000 3.397224\nMn B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 4.817452414888827,
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"volume": 39.20780690160286,
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"formula_full": "Mn1 B1 O3",
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"formula_anonymous": "ABC3",
"energy": -37.42577591,
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"updated_at": "2021-11-28T01:37:57.943000Z",
"spacegroup": 221
},
{
"id": "mp-755028",
"created_at": "2022-09-04T14:47:12.692729Z",
"structure_string": "Li6 Cr6 Si2 O16\n1.0\n4.356978 2.515503 -0.038110\n1.418626 0.819046 4.885839\n5.803707 -10.052315 -0.000002\nLi Cr Si O\n6 6 2 16\ndirect\n0.999998 0.000002 0.250001 Li\n0.000002 0.999999 0.750000 Li\n0.499999 0.000003 0.118184 Li\n0.500000 0.000000 0.618179 Li\n0.500001 0.000001 0.381817 Li\n0.499999 0.000000 0.881821 Li\n0.499997 0.499997 0.249997 Cr\n0.000007 0.500011 0.622251 Cr\n0.000001 0.500010 0.877746 Cr\n0.500008 0.499986 0.749999 Cr\n0.999989 0.500008 0.122251 Cr\n0.999995 0.499988 0.377747 Cr\n0.499999 0.500002 0.000004 Si\n0.499997 0.500005 0.499996 Si\n0.272050 0.294194 0.000001 O\n0.272053 0.294194 0.500001 O\n0.727947 0.705812 0.499999 O\n0.727944 0.705807 0.000002 O\n0.232900 0.271283 0.249999 O\n0.232897 0.271279 0.750000 O\n0.767106 0.728718 0.250002 O\n0.767105 0.728714 0.750001 O\n0.282074 0.707789 0.116033 O\n0.282084 0.707766 0.616034 O\n0.717921 0.292219 0.116037 O\n0.717919 0.292227 0.616030 O\n0.282077 0.707787 0.383967 O\n0.282091 0.707758 0.883967 O\n0.717920 0.292219 0.383965 O\n0.717922 0.292226 0.883970 O\n",
"nsites": 30,
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"density": 3.865017794447467,
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"volume": 286.0427560011434,
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"formula_full": "Li6 Cr6 Si2 O16",
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"spacegroup": 10
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{
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{
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