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{
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"results": [
{
"id": "mp-1234585",
"created_at": "2022-09-04T14:47:55.771781Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.218683 0.231591 -2.406940\n-2.200700 9.628756 -0.969816\n0.064113 0.325622 9.328849\nSr Mg Te O\n6 1 8 22\ndirect\n0.287243 0.036150 0.112787 Sr\n0.701028 0.932061 0.877741 Sr\n0.843036 0.051764 0.309798 Sr\n0.170659 0.948809 0.700651 Sr\n0.349352 0.550475 0.618625 Sr\n0.704950 0.408547 0.339841 Sr\n0.792129 0.716882 0.480473 Mg\n0.078315 0.340192 0.200066 Te\n0.981938 0.638087 0.795654 Te\n0.972914 0.237218 0.746631 Te\n0.986133 0.744442 0.230287 Te\n0.456647 0.707139 0.066948 Te\n0.500981 0.294813 0.929013 Te\n0.487047 0.866058 0.472451 Te\n0.466962 0.187527 0.522680 Te\n0.922211 0.567468 0.578653 O\n0.084561 0.452861 0.371918 O\n0.514908 0.673172 0.451552 O\n0.536851 0.381493 0.540426 O\n0.820607 0.258520 0.155340 O\n0.212279 0.786949 0.925725 O\n0.685656 0.152769 0.693581 O\n0.278316 0.835370 0.279958 O\n0.411710 0.828571 0.648605 O\n0.572995 0.156402 0.365015 O\n0.991195 0.129196 0.581352 O\n0.993414 0.840268 0.420648 O\n0.430600 0.322247 0.103091 O\n0.542591 0.673381 0.902008 O\n0.560463 0.896373 0.121054 O\n0.443847 0.099877 0.900195 O\n0.939246 0.893947 0.117381 O\n0.023975 0.109361 0.889098 O\n0.169783 0.186721 0.289893 O\n0.881162 0.798972 0.711843 O\n0.721125 0.656410 0.232758 O\n0.274837 0.332362 0.781538 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.847647864112414,
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"volume": 658.6501745015,
"volume_molar": 10.720227195801609,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -226.29076604,
"energy_per_atom": -6.11596664972973,
"energy_above_hull": null,
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"energy_uncorrected": -211.17676604,
"band_gap": 0.2874999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.217000Z",
"spacegroup": 1
},
{
"id": "mp-731917",
"created_at": "2022-09-04T14:47:55.798609Z",
"structure_string": "Zr1 C8 N2 Cl6\n1.0\n7.127372 -3.737257 0.000000\n7.127372 3.737257 0.000000\n5.167731 0.000000 6.169367\nZr C N Cl\n1 8 2 6\ndirect\n0.002185 0.002185 0.002185 Zr\n0.063802 0.347671 0.347671 C\n0.347671 0.347671 0.063802 C\n0.347671 0.063802 0.347671 C\n0.295309 0.295309 0.295309 C\n0.907302 0.665542 0.665542 C\n0.665542 0.665542 0.907302 C\n0.665542 0.907302 0.665542 C\n0.693466 0.693466 0.693466 C\n0.208925 0.208925 0.208925 N\n0.797666 0.797666 0.797666 N\n0.759187 0.228835 0.228835 Cl\n0.772571 0.772571 0.240539 Cl\n0.772571 0.240539 0.772571 Cl\n0.240539 0.772571 0.772571 Cl\n0.228835 0.228835 0.759187 Cl\n0.228835 0.759187 0.228835 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Zr",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Zr",
"density": 2.1626262746475673,
"density_atomic": 0.05172445567339272,
"volume": 328.66464767351573,
"volume_molar": 11.642733947798343,
"formula_full": "Zr1 C8 N2 Cl6",
"formula_reduced": "ZrC8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -96.36265659,
"energy_per_atom": -5.668391564117647,
"energy_above_hull": null,
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"energy_uncorrected": -91.95665659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0007309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.968000Z",
"spacegroup": 160
},
{
"id": "mp-781502",
"created_at": "2022-09-04T14:47:55.807792Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.228154 0.000000 0.000000\n0.365350 6.137125 0.000000\n2.339600 1.079513 11.710034\nLi Mn B O\n4 6 6 18\ndirect\n0.041524 0.411744 0.098958 Li\n0.371555 0.765841 0.423696 Li\n0.962778 0.591666 0.897919 Li\n0.693265 0.100988 0.756461 Li\n0.597479 0.249867 0.999796 Mn\n0.947039 0.576518 0.325091 Mn\n0.269450 0.912319 0.661203 Mn\n0.742693 0.088158 0.334697 Mn\n0.067342 0.423095 0.664752 Mn\n0.396671 0.769101 0.008905 Mn\n0.840029 0.836526 0.115110 B\n0.484129 0.477836 0.224360 B\n0.820594 0.806639 0.554082 B\n0.179994 0.186248 0.445141 B\n0.515598 0.538121 0.781740 B\n0.157656 0.148930 0.884176 B\n0.613901 0.942113 0.094360 O\n0.998781 0.721101 0.033803 O\n0.396964 0.449469 0.125362 O\n0.903234 0.844902 0.223747 O\n0.331749 0.577374 0.312896 O\n0.742966 0.407995 0.232853 O\n0.078674 0.738553 0.565092 O\n0.743645 0.777625 0.452354 O\n0.661350 0.906013 0.641294 O\n0.342437 0.073636 0.367929 O\n0.214270 0.181796 0.559077 O\n0.950642 0.296448 0.419464 O\n0.263170 0.626835 0.762690 O\n0.663169 0.414769 0.703865 O\n0.067320 0.108806 0.785801 O\n0.588477 0.567145 0.884517 O\n0.008285 0.273792 0.964133 O\n0.407383 0.072682 0.896351 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1389709475791068,
"density_atomic": 0.09049142356110815,
"volume": 375.7262142863745,
"volume_molar": 6.654929851924913,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.25502807000004,
"energy_per_atom": -8.095736119705883,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -252.88102807,
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"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.218000Z",
"spacegroup": 1
},
{
"id": "mp-1236393",
"created_at": "2022-09-04T14:47:55.973411Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.600311 -0.004468 -0.000048\n-0.012617 6.758031 0.822967\n-0.006942 0.880467 8.772013\nSr Li H O\n2 1 8 6\ndirect\n0.000807 0.677889 0.759590 Sr\n0.000586 0.261674 0.111799 Sr\n0.995028 0.566511 0.458054 Li\n0.216991 0.109696 0.807799 H\n0.788750 0.109417 0.807446 H\n0.783478 0.915942 0.372633 H\n0.213275 0.915828 0.372836 H\n0.503485 0.017383 0.629555 H\n0.497839 0.893685 0.174742 H\n0.495080 0.391471 0.637879 H\n0.502486 0.592039 0.059013 H\n0.003076 0.185218 0.843651 O\n0.998103 0.863499 0.443021 O\n0.502336 0.957078 0.740861 O\n0.499076 0.014666 0.218629 O\n0.497990 0.536099 0.594204 O\n0.501613 0.512738 0.977494 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Sr",
"Li",
"H",
"O"
],
"chemical_system": "H-Li-O-Sr",
"density": 2.2545682736638626,
"density_atomic": 0.08063646788493492,
"volume": 210.82272631606747,
"volume_molar": 7.468259607543027,
"formula_full": "Sr2 Li1 H8 O6",
"formula_reduced": "Sr2Li(H4O3)2",
"formula_anonymous": "AB2C6D8",
"energy": -90.30610326,
"energy_per_atom": -5.31212372117647,
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"energy_uncorrected": -86.18410326,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.201000Z",
"spacegroup": 6
},
{
"id": "mp-561234",
"created_at": "2022-09-04T14:47:55.823405Z",
"structure_string": "Ba4 Na4 Zr8 F44\n1.0\n-4.189903 4.189903 11.999455\n4.189903 -4.189903 11.999455\n4.189903 4.189903 -11.999455\nBa Na Zr F\n4 4 8 44\ndirect\n0.161853 0.661853 0.500000 Ba\n0.588147 0.588147 0.000000 Ba\n0.411853 0.411853 0.000000 Ba\n0.338147 0.838147 0.500000 Ba\n0.884858 0.884858 0.000000 Na\n0.634858 0.134858 0.500000 Na\n0.865142 0.365142 0.500000 Na\n0.115142 0.115142 0.000000 Na\n0.714208 0.137390 0.852608 Zr\n0.465217 0.388399 0.352608 Zr\n0.862610 0.715217 0.576818 Zr\n0.138399 0.285792 0.423182 Zr\n0.035792 0.112610 0.647392 Zr\n0.887390 0.534783 0.923182 Zr\n0.611601 0.964208 0.076818 Zr\n0.284783 0.861601 0.147392 Zr\n0.123540 0.840067 0.861165 F\n0.535318 0.109362 0.801292 F\n0.214682 0.140638 0.698708 F\n0.060892 0.992804 0.706110 F\n0.286694 0.354782 0.293890 F\n0.881647 0.154556 0.133787 F\n0.645218 0.939108 0.931912 F\n0.859362 0.558070 0.074044 F\n0.729231 0.502140 0.633787 F\n0.497860 0.131647 0.227091 F\n0.012375 0.373540 0.783473 F\n0.060905 0.869756 0.429427 F\n0.771097 0.987625 0.361165 F\n0.890638 0.691930 0.425956 F\n0.904556 0.270769 0.772909 F\n0.104782 0.310892 0.568088 F\n0.130244 0.559671 0.191149 F\n0.020769 0.747860 0.866213 F\n0.689095 0.380244 0.070573 F\n0.001778 0.501778 0.500000 F\n0.742804 0.536694 0.431912 F\n0.484026 0.785318 0.925956 F\n0.309671 0.618522 0.929427 F\n0.368522 0.939095 0.808851 F\n0.689108 0.257196 0.793890 F\n0.381478 0.310905 0.691149 F\n0.978903 0.262375 0.138835 F\n0.868353 0.095444 0.366213 F\n0.845444 0.979231 0.727091 F\n0.251778 0.251778 0.000000 F\n0.748222 0.748222 0.000000 F\n0.265974 0.464682 0.574044 F\n0.159933 0.021097 0.283473 F\n0.440329 0.631478 0.570573 F\n0.737625 0.876460 0.716527 F\n0.498222 0.998222 0.500000 F\n0.619756 0.690329 0.308851 F\n0.441930 0.515974 0.301292 F\n0.626460 0.409933 0.638835 F\n0.463306 0.895218 0.206110 F\n0.308070 0.734026 0.198708 F\n0.590067 0.228903 0.216527 F\n0.007196 0.713306 0.068088 F\n0.252140 0.118353 0.272909 F\n",
"nsites": 60,
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"elements": [
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"Zr",
"F"
],
"chemical_system": "Ba-F-Na-Zr",
"density": 4.349304156766344,
"density_atomic": 0.07120685425267313,
"volume": 842.6155126456464,
"volume_molar": 8.45724870618607,
"formula_full": "Ba4 Na4 Zr8 F44",
"formula_reduced": "BaNaZr2F11",
"formula_anonymous": "ABC2D11",
"energy": -403.37126517,
"energy_per_atom": -6.7228544195,
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"total_magnetization": 3.6e-06,
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"updated_at": "2021-11-28T01:38:20.474000Z",
"spacegroup": 88
},
{
"id": "mp-1040989",
"created_at": "2022-09-04T14:47:55.810659Z",
"structure_string": "Ca4 Ti8 Cu8 O32\n1.0\n8.819990 0.000000 0.000000\n0.000000 6.407492 0.000000\n0.000000 1.272127 12.438407\nCa Ti Cu O\n4 8 8 32\ndirect\n0.165795 0.150553 0.018281 Ca\n0.834205 0.849447 0.981719 Ca\n0.665795 0.849447 0.481719 Ca\n0.334205 0.150553 0.518281 Ca\n0.459123 0.087618 0.829524 Ti\n0.040877 0.087618 0.329524 Ti\n0.090318 0.596923 0.151489 Ti\n0.959123 0.912382 0.670476 Ti\n0.909682 0.403077 0.848511 Ti\n0.590318 0.403077 0.348511 Ti\n0.409682 0.596923 0.651489 Ti\n0.540877 0.912382 0.170476 Ti\n0.183277 0.759349 0.844283 Cu\n0.056307 0.390530 0.629281 Cu\n0.943693 0.609470 0.370719 Cu\n0.816723 0.240651 0.155717 Cu\n0.316723 0.759349 0.344283 Cu\n0.443693 0.390530 0.129281 Cu\n0.683277 0.240651 0.655717 Cu\n0.556307 0.609470 0.870719 Cu\n0.240209 0.023087 0.362145 O\n0.004087 0.671848 0.614995 O\n0.581479 0.187894 0.446805 O\n0.081479 0.812106 0.053195 O\n0.259791 0.023087 0.862145 O\n0.759791 0.976913 0.637855 O\n0.094813 0.111447 0.609548 O\n0.891313 0.509186 0.143027 O\n0.608687 0.509186 0.643027 O\n0.879177 0.312830 0.704530 O\n0.379177 0.687170 0.795470 O\n0.108687 0.490814 0.856973 O\n0.905187 0.888553 0.390452 O\n0.512525 0.854954 0.317777 O\n0.257374 0.440968 0.601897 O\n0.242626 0.440968 0.101897 O\n0.012525 0.145046 0.182223 O\n0.391313 0.490814 0.356973 O\n0.487475 0.145046 0.682223 O\n0.418521 0.812106 0.553195 O\n0.495913 0.671848 0.114995 O\n0.120823 0.687170 0.295470 O\n0.740209 0.976913 0.137855 O\n0.405187 0.111447 0.109548 O\n0.918521 0.187894 0.946805 O\n0.757374 0.559032 0.898103 O\n0.995913 0.328152 0.385005 O\n0.504087 0.328152 0.885005 O\n0.594813 0.888553 0.890452 O\n0.742626 0.559032 0.398103 O\n0.620823 0.312830 0.204530 O\n0.987475 0.854954 0.817777 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 3.6936261962715786,
"density_atomic": 0.07397456413161,
"volume": 702.9443243151187,
"volume_molar": 8.140826283593722,
"formula_full": "Ca4 Ti8 Cu8 O32",
"formula_reduced": "CaTi2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -386.72880103,
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"updated_at": "2021-11-28T01:38:15.411000Z",
"spacegroup": 14
},
{
"id": "mp-1196626",
"created_at": "2022-09-04T14:47:55.855360Z",
"structure_string": "Sr2 Co6 P8 O28\n1.0\n7.808517 0.000000 0.000000\n0.000000 7.561409 0.000000\n0.000000 3.596972 8.916459\nSr Co P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.624896 0.313882 0.027587 Co\n0.124896 0.686118 0.472413 Co\n0.375104 0.686118 0.972413 Co\n0.875104 0.313882 0.527587 Co\n0.203964 0.387784 0.306088 P\n0.703964 0.612216 0.193912 P\n0.796036 0.612216 0.693912 P\n0.296036 0.387784 0.806088 P\n0.557700 0.103911 0.798276 P\n0.057700 0.896089 0.701724 P\n0.442300 0.896089 0.201724 P\n0.942300 0.103911 0.298276 P\n0.179858 0.876561 0.584584 O\n0.679858 0.123439 0.915416 O\n0.820142 0.123439 0.415416 O\n0.320142 0.876561 0.084584 O\n0.624051 0.657097 0.612448 O\n0.124051 0.342903 0.887552 O\n0.375949 0.342903 0.387552 O\n0.875949 0.657097 0.112448 O\n0.371625 0.182443 0.822470 O\n0.871625 0.817557 0.677530 O\n0.628375 0.817557 0.177530 O\n0.128375 0.182443 0.322470 O\n0.577669 0.526635 0.113415 O\n0.077669 0.473365 0.386585 O\n0.422331 0.473365 0.886585 O\n0.922331 0.526635 0.613415 O\n0.615311 0.228484 0.635436 O\n0.115311 0.771516 0.864564 O\n0.384689 0.771516 0.364564 O\n0.884689 0.228484 0.135436 O\n0.211566 0.497822 0.135200 O\n0.711566 0.502178 0.364800 O\n0.788434 0.502178 0.864800 O\n0.288434 0.497822 0.635200 O\n0.517719 0.901953 0.806594 O\n0.017719 0.098047 0.693406 O\n0.482281 0.098047 0.193406 O\n0.982281 0.901953 0.306594 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.08357742173487968,
"volume": 526.4579725798997,
"volume_molar": 7.205463670682673,
"formula_full": "Sr2 Co6 P8 O28",
"formula_reduced": "SrCo3(P2O7)2",
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"energy": -338.49880092,
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"spacegroup": 14
},
{
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