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{
"id": "mp-756465",
"created_at": "2022-09-04T14:48:10.973035Z",
"structure_string": "V4 Ga8 O20\n1.0\n-0.000428 5.050665 -0.001521\n-7.573958 0.002571 -6.570500\n-2.471112 -0.001737 6.537220\nV Ga O\n4 8 20\ndirect\n0.499811 0.499900 0.000328 V\n0.499684 0.500227 0.500241 V\n0.999951 0.999877 0.500318 V\n0.999764 0.000178 0.000243 V\n0.003168 0.363779 0.092072 Ga\n0.503158 0.863746 0.592145 Ga\n0.997061 0.364088 0.592547 Ga\n0.497074 0.864001 0.092420 Ga\n0.503000 0.136121 0.908414 Ga\n0.003018 0.636068 0.408297 Ga\n0.497219 0.136475 0.408566 Ga\n0.997192 0.636436 0.908642 Ga\n0.201454 0.000288 0.750803 O\n0.701391 0.500275 0.251049 O\n0.297523 0.499922 0.750151 O\n0.797580 0.999932 0.250340 O\n0.165891 0.411704 0.365912 O\n0.665828 0.911641 0.865801 O\n0.833924 0.411430 0.866691 O\n0.333545 0.911252 0.366726 O\n0.665818 0.088525 0.634548 O\n0.165618 0.588563 0.134629 O\n0.334728 0.088084 0.134515 O\n0.834663 0.587929 0.634379 O\n0.350874 0.318673 0.965836 O\n0.850974 0.818756 0.465904 O\n0.850246 0.181485 0.036002 O\n0.350128 0.681482 0.536229 O\n0.648836 0.319162 0.466351 O\n0.148844 0.819126 0.966375 O\n0.148562 0.180973 0.533598 O\n0.648670 0.681077 0.033682 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Ga-O-V",
"density": 5.4081999164495445,
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"volume": 332.07650026951177,
"volume_molar": 6.249410711597432,
"formula_full": "V4 Ga8 O20",
"formula_reduced": "VGa2O5",
"formula_anonymous": "AB2C5",
"energy": -233.27886622,
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"band_gap": 1.5235,
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"updated_at": "2021-11-28T01:38:29.311000Z",
"spacegroup": 15
},
{
"id": "mp-23160",
"created_at": "2022-09-04T14:48:07.703887Z",
"structure_string": "Th2 Br8\n1.0\n-4.514414 4.514414 4.127626\n4.514414 -4.514414 4.127626\n4.514414 4.514414 -4.127626\nTh Br\n2 8\ndirect\n0.250000 0.750000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.930198 0.243958 0.313760 Br\n0.866437 0.680198 0.186240 Br\n0.383563 0.069802 0.313760 Br\n0.319802 0.506042 0.186240 Br\n0.319802 0.133563 0.813760 Br\n0.756042 0.069802 0.686240 Br\n0.930198 0.616437 0.686240 Br\n0.493958 0.680198 0.813760 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Th",
"Br"
],
"chemical_system": "Br-Th",
"density": 5.444811048334917,
"density_atomic": 0.029719185385862434,
"volume": 336.4829779202848,
"volume_molar": 20.26347856379927,
"formula_full": "Th2 Br8",
"formula_reduced": "ThBr4",
"formula_anonymous": "AB4",
"energy": -49.55275845,
"energy_per_atom": -4.955275845,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -45.28075845,
"band_gap": 2.9258,
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"updated_at": "2021-11-28T01:38:29.316000Z",
"spacegroup": 141
},
{
"id": "mp-779298",
"created_at": "2022-09-04T14:48:15.323351Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.495611 0.000000 0.000000\n0.050452 4.971158 0.000000\n0.431867 0.081690 11.045360\nMn O F\n8 13 3\ndirect\n0.017689 0.246892 0.433445 Mn\n0.011968 0.744140 0.083524 Mn\n0.981734 0.751449 0.565409 Mn\n0.009514 0.265480 0.926000 Mn\n0.497397 0.746223 0.826526 Mn\n0.510514 0.235182 0.677682 Mn\n0.491201 0.244627 0.167432 Mn\n0.493588 0.762943 0.324769 Mn\n0.228286 0.077396 0.054370 O\n0.233047 0.579504 0.443935 O\n0.228426 0.070365 0.555750 O\n0.226184 0.582650 0.944207 O\n0.276137 0.578374 0.195144 O\n0.269076 0.086209 0.307256 O\n0.263662 0.079019 0.805541 O\n0.732634 0.923368 0.194678 O\n0.730256 0.912567 0.692218 O\n0.725221 0.416063 0.804823 O\n0.773798 0.928133 0.443822 O\n0.770274 0.427452 0.056421 O\n0.762246 0.419554 0.554409 O\n0.248105 0.567423 0.683797 F\n0.745584 0.421478 0.311412 F\n0.773462 0.933505 0.947432 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.739132530422796,
"density_atomic": 0.09722659455761094,
"volume": 246.84604155068874,
"volume_molar": 6.1939233677794014,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.18854616,
"energy_per_atom": -7.924522756666666,
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"updated_at": "2021-11-28T01:38:29.318000Z",
"spacegroup": 1
},
{
"id": "mp-1213834",
"created_at": "2022-09-04T14:48:06.635977Z",
"structure_string": "Cs6 Sc4 Br18\n1.0\n3.968685 -6.873963 0.000000\n3.968685 6.873963 0.000000\n0.000000 0.000000 20.018659\nCs Sc Br\n6 4 18\ndirect\n0.333333 0.666667 0.072239 Cs\n0.666667 0.333333 0.927761 Cs\n0.666667 0.333333 0.572239 Cs\n0.333333 0.666667 0.427761 Cs\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.658177 Sc\n0.666667 0.333333 0.341823 Sc\n0.666667 0.333333 0.158177 Sc\n0.333333 0.666667 0.841823 Sc\n0.173191 0.346382 0.592404 Br\n0.826809 0.653618 0.407596 Br\n0.653618 0.826809 0.592404 Br\n0.826809 0.653618 0.092404 Br\n0.346382 0.173191 0.407596 Br\n0.173191 0.346382 0.907596 Br\n0.173191 0.826809 0.592404 Br\n0.346382 0.173191 0.092404 Br\n0.826809 0.173191 0.407596 Br\n0.653618 0.826809 0.907596 Br\n0.826809 0.173191 0.092404 Br\n0.173191 0.826809 0.907596 Br\n0.514641 0.029282 0.250000 Br\n0.485359 0.970718 0.750000 Br\n0.970718 0.485359 0.250000 Br\n0.029282 0.514641 0.750000 Br\n0.514641 0.485359 0.250000 Br\n0.485359 0.514641 0.750000 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Sc",
"Br"
],
"chemical_system": "Br-Cs-Sc",
"density": 3.6723362595413787,
"density_atomic": 0.025635348980629916,
"volume": 1092.241811147444,
"volume_molar": 23.49154975245445,
"formula_full": "Cs6 Sc4 Br18",
"formula_reduced": "Cs3Sc2Br9",
"formula_anonymous": "A2B3C9",
"energy": -120.97339264,
"energy_per_atom": -4.3204783085714284,
"energy_above_hull": null,
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"total_magnetization": 7.31e-05,
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"updated_at": "2021-11-28T01:38:29.322000Z",
"spacegroup": 194
},
{
"id": "mp-1097011",
"created_at": "2022-09-04T14:48:07.395940Z",
"structure_string": "I2 N4\n1.0\n-2.438549 2.438549 6.273362\n2.438549 -2.438549 6.273362\n2.438549 2.438549 -6.273362\nI N\n2 4\ndirect\n0.250000 0.250000 0.000000 I\n0.750000 0.750000 0.000000 I\n0.580620 0.080620 0.661241 N\n0.419380 0.919380 0.338759 N\n0.080620 0.419380 0.500000 N\n0.919380 0.580620 0.500000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"I",
"N"
],
"chemical_system": "I-N",
"density": 3.447920921263097,
"density_atomic": 0.04020943185774009,
"volume": 149.21872115049626,
"volume_molar": 14.976935713257962,
"formula_full": "I2 N4",
"formula_reduced": "IN2",
"formula_anonymous": "AB2",
"energy": -37.65373302,
"energy_per_atom": -6.275622169999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:29.325000Z",
"spacegroup": 140
},
{
"id": "mp-1212411",
"created_at": "2022-09-04T14:48:01.988553Z",
"structure_string": "K8 V4 Ag4 Se8\n1.0\n12.070553 0.000000 0.000000\n6.035277 4.766389 0.000000\n6.035277 0.000000 12.411867\nK V Ag Se\n8 4 4 8\ndirect\n0.741912 0.180214 0.560690 K\n0.697399 0.819786 0.560690 K\n0.077874 0.180214 0.439310 K\n0.008088 0.319786 0.939310 K\n0.482815 0.819786 0.439310 K\n0.052601 0.680214 0.939310 K\n0.672126 0.319786 0.060690 K\n0.267185 0.680214 0.060690 K\n0.875000 0.250000 0.250000 V\n0.875000 0.750000 0.250000 V\n0.875000 0.250000 0.750000 V\n0.375000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 Ag\n0.375000 0.750000 0.250000 Ag\n0.375000 0.250000 0.750000 Ag\n0.875000 0.750000 0.750000 Ag\n0.129786 0.219010 0.171547 Se\n0.698667 0.780990 0.171547 Se\n0.651204 0.219010 0.828453 Se\n0.620214 0.280990 0.328453 Se\n0.520344 0.780990 0.828453 Se\n0.051333 0.719010 0.328453 Se\n0.098796 0.280990 0.671547 Se\n0.229656 0.719010 0.671547 Se\n",
"nsites": 24,
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"elements": [
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"V",
"Ag",
"Se"
],
"chemical_system": "Ag-K-Se-V",
"density": 3.673426723390745,
"density_atomic": 0.03360914602159872,
"volume": 714.0913364646796,
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"formula_full": "K8 V4 Ag4 Se8",
"formula_reduced": "K2VAgSe2",
"formula_anonymous": "ABC2D2",
"energy": -94.72198668,
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"updated_at": "2021-11-28T01:38:29.329000Z",
"spacegroup": 70
},
{
"id": "mp-1223876",
"created_at": "2022-09-04T14:48:06.076448Z",
"structure_string": "K2 Th1 F6\n1.0\n-2.105363 3.096375 6.332087\n2.105363 -3.096375 6.332087\n2.105363 3.096375 -6.332087\nK Th F\n2 1 6\ndirect\n0.669847 0.669847 0.000000 K\n0.330153 0.330153 0.000000 K\n0.000000 0.000000 0.000000 Th\n0.795709 0.500000 0.295709 F\n0.368030 0.141996 0.226034 F\n0.084039 0.858004 0.226034 F\n0.204291 0.500000 0.704291 F\n0.915961 0.141996 0.773966 F\n0.631970 0.858004 0.773966 F\n",
"nsites": 9,
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],
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"density": 4.266365253685502,
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"volume": 165.115332409607,
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"formula_full": "K2 Th1 F6",
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"energy": -56.29003152,
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"spacegroup": 71
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{
"id": "mp-1195842",
"created_at": "2022-09-04T14:48:07.849172Z",
"structure_string": "Lu4 Fe34\n1.0\n0.000000 0.000000 -8.287435\n-4.162597 -7.211817 0.000000\n-4.162597 7.211817 0.000000\nLu Fe\n4 34\ndirect\n0.750000 0.999979 0.000021 Lu\n0.250000 0.000021 0.999979 Lu\n0.250000 0.666640 0.333360 Lu\n0.750000 0.333360 0.666640 Lu\n0.607667 0.666678 0.333322 Fe\n0.392333 0.333322 0.666678 Fe\n0.107667 0.333322 0.666678 Fe\n0.892333 0.666678 0.333322 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670691 0.031373 Fe\n0.750000 0.360837 0.329472 Fe\n0.750000 0.968467 0.639218 Fe\n0.750000 0.360782 0.031533 Fe\n0.750000 0.968627 0.329309 Fe\n0.750000 0.670528 0.639163 Fe\n0.250000 0.329309 0.968627 Fe\n0.250000 0.639163 0.670528 Fe\n0.250000 0.031533 0.360782 Fe\n0.250000 0.639218 0.968467 Fe\n0.250000 0.031373 0.670691 Fe\n0.250000 0.329472 0.360837 Fe\n0.487172 0.834394 0.669010 Fe\n0.487153 0.834549 0.165451 Fe\n0.487172 0.330990 0.165606 Fe\n0.512828 0.165606 0.330990 Fe\n0.512847 0.165451 0.834549 Fe\n0.512828 0.669010 0.834394 Fe\n0.987172 0.165606 0.330990 Fe\n0.987153 0.165451 0.834549 Fe\n0.987172 0.669010 0.834394 Fe\n0.012828 0.834394 0.669010 Fe\n0.012847 0.834549 0.165451 Fe\n0.012828 0.330990 0.165606 Fe\n",
"nsites": 38,
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"elements": [
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"formula_full": "Lu4 Fe34",
"formula_reduced": "Lu2Fe17",
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"energy": -307.13116066,
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"updated_at": "2021-11-28T01:38:29.332000Z",
"spacegroup": 194
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{
"id": "mp-541137",
"created_at": "2022-09-04T14:47:59.369254Z",
"structure_string": "Ba4 Cr8 O16\n1.0\n5.269249 -0.000007 -0.000016\n-0.000009 6.073312 -0.000010\n-0.000037 -0.000020 12.439630\nBa Cr O\n4 8 16\ndirect\n0.866308 0.250003 0.750001 Ba\n0.133166 0.750000 0.250000 Ba\n0.554093 0.250001 0.250002 Ba\n0.445734 0.749997 0.749995 Ba\n0.497372 0.249996 0.505660 Cr\n0.497360 0.250006 0.994351 Cr\n0.502197 0.750001 0.494374 Cr\n0.502190 0.750000 0.005612 Cr\n0.000288 0.499545 0.499981 Cr\n0.000270 0.000454 0.000023 Cr\n0.000280 0.000462 0.499980 Cr\n0.000279 0.499537 0.000019 Cr\n0.832729 0.749999 0.414713 O\n0.832718 0.750002 0.085281 O\n0.167034 0.250003 0.586311 O\n0.167031 0.249997 0.913691 O\n0.168805 0.750003 0.579577 O\n0.168791 0.749998 0.920420 O\n0.831786 0.250004 0.419672 O\n0.831786 0.250001 0.080335 O\n0.665432 0.502932 0.587861 O\n0.665424 0.997070 0.912139 O\n0.334521 0.002626 0.412002 O\n0.334516 0.497378 0.087999 O\n0.334517 0.497374 0.412000 O\n0.334516 0.002620 0.088001 O\n0.665428 0.997064 0.587861 O\n0.665429 0.502929 0.912140 O\n",
"nsites": 28,
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"density": 5.094223717704425,
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"volume": 398.09046652372814,
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"formula_full": "Ba4 Cr8 O16",
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{
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