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{
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"results": [
{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
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"V",
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],
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"density_atomic": 0.06606319025422,
"volume": 666.028991798339,
"volume_molar": 9.115728042842006,
"formula_full": "Ba4 V8 Cd4 O28",
"formula_reduced": "BaV2CdO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.348647147272727,
"spacegroup": 62
},
{
"id": "jvasp-91444",
"created_at": "2022-09-04T14:35:58.581054Z",
"updated_at": "2022-09-04T14:35:58.581084Z",
"structure_string": "Zn4 Ga12 N12 O4\n1.0\n6.458251 -0.000233 -0.001605\n-3.229324 5.593434 0.005504\n-0.002600 0.008822 10.512830\nZn Ga N O\n4 12 12 4\ndirect\n0.837609 0.660923 0.746428 Zn\n0.659985 0.322276 0.996123 Zn\n0.666166 0.832387 0.495103 Zn\n0.322893 0.161752 0.243261 Zn\n0.175034 0.839953 0.001843 Ga\n0.841633 0.165722 0.252014 Ga\n0.330332 0.664168 0.250392 Ga\n0.678315 0.337914 0.502186 Ga\n0.840736 0.675149 0.252157 Ga\n0.162178 0.820922 0.501990 Ga\n0.664305 0.840190 0.000631 Ga\n0.165424 0.331356 0.000334 Ga\n0.332705 0.164690 0.750203 Ga\n0.325292 0.664857 0.750518 Ga\n0.835041 0.173807 0.752214 Ga\n0.161307 0.340154 0.500307 Ga\n0.163350 0.339120 0.185798 N\n0.666270 0.832962 0.187443 N\n0.333292 0.666243 0.936686 N\n0.323111 0.162765 0.936311 N\n0.166998 0.333193 0.686587 N\n0.163058 0.823692 0.185791 N\n0.327444 0.663360 0.436152 N\n0.836708 0.172737 0.436282 N\n0.838562 0.163045 0.936149 N\n0.175520 0.838553 0.685949 N\n0.660162 0.322881 0.686560 N\n0.836947 0.662635 0.436842 N\n0.677885 0.339322 0.195254 O\n0.333578 0.167329 0.445823 O\n0.660618 0.837888 0.697120 O\n0.837541 0.678051 0.945531 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O-Zn",
"density": 5.817338950884094,
"density_atomic": 0.08426481623695029,
"volume": 379.75517456795853,
"volume_molar": 7.146684736208183,
"formula_full": "Zn4 Ga12 N12 O4",
"formula_reduced": "ZnGa3N3O",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 2.080288828125,
"spacegroup": 1
},
{
"id": "jvasp-42660",
"created_at": "2022-09-04T14:35:50.764857Z",
"updated_at": "2022-09-04T14:35:50.764881Z",
"structure_string": "Li2 Ti1 Fe3 O8\n1.0\n5.751930 0.013534 0.009570\n2.887687 4.974551 0.009570\n2.887687 1.667206 4.686862\nLi Ti Fe O\n2 1 3 8\ndirect\n0.123426 0.123426 0.123426 Li\n0.876575 0.876574 0.876574 Li\n0.500001 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.263868 0.263868 0.263868 O\n0.257632 0.257632 0.716569 O\n0.257632 0.716569 0.257632 O\n0.716570 0.257632 0.257632 O\n0.283432 0.742368 0.742368 O\n0.742369 0.283431 0.742368 O\n0.742369 0.742368 0.283431 O\n0.736133 0.736132 0.736132 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.436024870950384,
"density_atomic": 0.10468035272061273,
"volume": 133.74047408270954,
"volume_molar": 5.7528854302514905,
"formula_full": "Li2 Ti1 Fe3 O8",
"formula_reduced": "Li2TiFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9271837738095243,
"spacegroup": 166
},
{
"id": "jvasp-96166",
"created_at": "2022-09-04T14:36:03.642533Z",
"updated_at": "2022-09-04T14:36:03.642548Z",
"structure_string": "Rb4 P4 H16 O20\n1.0\n6.910096 0.000000 -1.793895\n0.000000 7.735656 0.000000\n0.089517 0.000000 9.440104\nRb P H O\n4 4 16 20\ndirect\n0.823325 0.221289 0.459504 Rb\n0.176676 0.721289 0.040496 Rb\n0.176676 0.778712 0.540496 Rb\n0.823325 0.278712 0.959504 Rb\n0.367445 0.209977 0.151148 P\n0.632555 0.709978 0.348852 P\n0.632556 0.790023 0.848852 P\n0.367446 0.290023 0.651148 P\n0.362395 0.175733 0.441294 H\n0.637606 0.675734 0.058706 H\n0.362395 0.324267 0.941294 H\n0.120745 0.409738 0.277110 H\n0.879256 0.909738 0.222890 H\n0.879256 0.590262 0.722890 H\n0.120745 0.090262 0.777110 H\n0.637606 0.824267 0.558706 H\n0.066813 0.016463 0.211559 H\n0.066813 0.483537 0.711559 H\n0.933188 0.983537 0.788441 H\n0.577715 0.509115 0.668353 H\n0.422287 0.009114 0.831647 H\n0.422286 0.490886 0.331647 H\n0.577714 0.990886 0.168353 H\n0.933188 0.516463 0.288442 H\n0.569834 0.378352 0.653319 O\n0.202242 0.086360 0.098049 O\n0.797759 0.586360 0.401951 O\n0.003350 0.034802 0.719006 O\n0.202242 0.413641 0.598049 O\n0.430168 0.878352 0.846681 O\n0.996651 0.534803 0.780994 O\n0.797759 0.913641 0.901951 O\n0.430167 0.621648 0.346681 O\n0.639464 0.868390 0.457410 O\n0.360537 0.131611 0.542590 O\n0.639464 0.631611 0.957410 O\n0.360537 0.368389 0.042590 O\n0.377391 0.208480 0.801299 O\n0.622610 0.708481 0.698701 O\n0.622610 0.791520 0.198702 O\n0.377391 0.291520 0.301299 O\n0.996651 0.965198 0.280994 O\n0.569833 0.121648 0.153320 O\n0.003350 0.465198 0.219007 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.632287752960086,
"density_atomic": 0.08698149400932596,
"volume": 505.8547280790833,
"volume_molar": 6.923473583190374,
"formula_full": "Rb4 P4 H16 O20",
"formula_reduced": "RbPH4O5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.532437545454545,
"spacegroup": 14
},
{
"id": "jvasp-86814",
"created_at": "2022-09-04T14:36:03.356033Z",
"updated_at": "2022-09-04T14:36:03.356053Z",
"structure_string": "Ba1 Ag2 Sn1 Se4\n1.0\n6.255230 -0.008008 -2.423577\n-3.626766 5.462317 -1.418134\n0.007264 0.008008 6.708322\nBa Ag Sn Se\n1 2 1 4\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.821330 0.321330 Ag\n0.500000 0.178670 0.678670 Ag\n0.000001 0.500000 0.500001 Sn\n0.010357 0.531290 0.127656 Se\n0.403631 0.882701 0.872343 Se\n0.989641 0.117299 0.520931 Se\n0.596367 0.468711 0.479068 Se\n",
"nsites": 8,
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"elements": [
"Ba",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-Ba-Se-Sn",
"density": 5.704885678885048,
"density_atomic": 0.03489592695078726,
"volume": 229.2531163101692,
"volume_molar": 17.257431701106135,
"formula_full": "Ba1 Ag2 Sn1 Se4",
"formula_reduced": "BaAg2SnSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.6628232070833333,
"spacegroup": 23
},
{
"id": "jvasp-98425",
"created_at": "2022-09-04T14:36:06.159340Z",
"updated_at": "2022-09-04T14:36:06.159365Z",
"structure_string": "Zr2 H12 O6 F8\n1.0\n5.605510 0.064882 -1.480714\n-3.345140 5.846706 -0.118323\n0.100207 -0.006181 7.627826\nZr H O F\n2 12 6 8\ndirect\n0.736073 0.848759 0.781756 Zr\n0.263928 0.151242 0.218245 Zr\n0.171888 0.660350 0.766412 H\n0.705794 0.447334 0.069313 H\n0.294207 0.552667 0.930688 H\n0.451626 0.836202 0.337951 H\n0.548375 0.163799 0.662051 H\n0.828112 0.339650 0.233589 H\n0.417734 0.068532 0.827620 H\n0.217785 0.460173 0.440629 H\n0.782216 0.539827 0.559372 H\n0.016863 0.217806 0.483465 H\n0.983137 0.782195 0.516536 H\n0.582267 0.931469 0.172381 H\n0.666956 0.353492 0.168029 O\n0.333045 0.646509 0.831973 O\n0.448339 0.922560 0.234976 O\n0.075722 0.301479 0.381416 O\n0.924278 0.698521 0.618586 O\n0.551661 0.077440 0.765025 O\n0.460084 0.711328 0.522196 F\n0.748538 0.585032 0.896782 F\n0.251462 0.414969 0.103220 F\n0.176645 0.007033 0.939752 F\n0.823355 -0.007033 0.060249 F\n0.943610 0.104198 0.651621 F\n0.056391 0.895802 0.348381 F\n0.539917 0.288673 0.477806 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Zr",
"density": 2.9104589769051326,
"density_atomic": 0.11089979292621548,
"volume": 252.48018288572575,
"volume_molar": 5.4302542873156545,
"formula_full": "Zr2 H12 O6 F8",
"formula_reduced": "ZrH6O3F4",
"formula_anonymous": "AB3C4D6",
"energy_above_hull": 2.182129723571429,
"spacegroup": 2
},
{
"id": "jvasp-98002",
"created_at": "2022-09-04T14:36:03.672632Z",
"updated_at": "2022-09-04T14:36:03.672658Z",
"structure_string": "K2 Mn12 P14 O48\n1.0\n5.380311 0.005261 0.000000\n-1.948399 6.283785 0.000000\n0.000000 0.000000 26.737467\nK Mn P O\n2 12 14 48\ndirect\n0.780765 0.376445 0.750000 K\n0.219235 0.623555 0.250000 K\n0.622870 0.278037 0.316655 Mn\n0.687627 0.684858 0.044670 Mn\n0.312373 0.315143 0.544670 Mn\n0.312373 0.315143 0.955331 Mn\n0.687627 0.684858 0.455331 Mn\n0.377130 0.721964 0.816655 Mn\n0.708679 0.086189 0.598061 Mn\n0.708679 0.086189 0.901939 Mn\n0.291321 0.913812 0.401939 Mn\n0.622870 0.278037 0.183345 Mn\n0.377130 0.721964 0.683346 Mn\n0.291321 0.913812 0.098061 Mn\n0.752067 0.806059 0.167840 P\n0.247933 0.193942 0.667840 P\n0.247933 0.193942 0.832160 P\n0.752067 0.806059 0.332160 P\n0.044816 0.092470 0.250000 P\n0.789977 0.204589 0.024437 P\n0.955184 0.907531 0.750000 P\n0.210022 0.795411 0.975563 P\n0.789977 0.204589 0.475563 P\n0.185769 0.383507 0.110068 P\n0.814231 0.616493 0.610068 P\n0.814231 0.616493 0.889932 P\n0.185769 0.383507 0.389932 P\n0.210022 0.795411 0.524437 P\n0.361272 0.606107 0.095925 O\n0.046280 0.292343 0.441928 O\n0.953720 0.707657 0.941928 O\n0.953720 0.707657 0.558072 O\n0.638728 0.393894 0.595926 O\n0.627562 0.995074 0.451958 O\n0.372438 0.004927 0.548042 O\n0.330108 0.217789 0.250000 O\n0.046280 0.292343 0.058072 O\n0.372438 0.004927 0.951958 O\n0.891503 0.794523 0.118562 O\n0.349423 0.232582 0.122524 O\n0.003082 0.937188 0.296865 O\n-0.003082 0.062812 0.796865 O\n-0.003082 0.062812 0.703136 O\n0.003082 0.937188 0.203136 O\n0.635873 0.596341 0.305440 O\n0.364127 0.403660 0.805440 O\n0.364127 0.403660 0.694560 O\n0.635873 0.596341 0.194560 O\n0.565143 0.943169 0.333760 O\n0.434857 0.056832 0.833760 O\n0.434857 0.056832 0.666241 O\n0.565143 0.943169 0.166241 O\n0.891503 0.794523 0.381438 O\n0.108497 0.205477 0.881438 O\n0.108497 0.205477 0.618562 O\n0.151536 0.782674 0.750000 O\n0.361272 0.606107 0.404075 O\n0.848464 0.217327 0.250000 O\n0.669892 0.782212 0.750000 O\n0.650576 0.767419 0.622524 O\n0.650576 0.767419 0.877477 O\n0.349423 0.232582 0.377476 O\n0.989719 0.386079 0.150150 O\n0.010281 0.613921 0.650150 O\n0.010281 0.613921 0.849850 O\n0.989719 0.386079 0.349850 O\n0.640373 0.369786 0.478157 O\n0.359627 0.630214 0.978157 O\n0.359627 0.630214 0.521843 O\n0.640373 0.369786 0.021843 O\n0.910816 0.173879 0.526083 O\n0.089184 0.826122 0.026083 O\n0.089184 0.826122 0.473917 O\n0.910816 0.173879 0.973918 O\n0.627562 0.995074 0.048042 O\n0.638728 0.393894 0.904075 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.5608941280948505,
"density_atomic": 0.08404908286984228,
"volume": 904.2335431273292,
"volume_molar": 7.16502852187672,
"formula_full": "K2 Mn12 P14 O48",
"formula_reduced": "KMn6P7O24",
"formula_anonymous": "AB6C7D24",
"energy_above_hull": 3.462903524954628,
"spacegroup": 11
},
{
"id": "jvasp-98291",
"created_at": "2022-09-04T14:35:48.970159Z",
"updated_at": "2022-09-04T14:35:48.970185Z",
"structure_string": "H16 Pb4 C8 O24\n1.0\n7.744282 -0.000009 -0.000010\n-0.000010 7.622388 -0.000003\n-0.000011 -0.000003 9.373292\nH Pb C O\n16 4 8 24\ndirect\n0.851883 0.038308 0.166782 H\n0.150488 0.664313 0.603131 H\n0.349512 0.835688 0.103132 H\n0.849513 0.335689 0.396869 H\n0.148116 0.961692 0.833218 H\n0.650488 0.164311 0.896868 H\n0.648117 0.461691 0.666782 H\n0.150487 0.835688 0.103132 H\n0.849513 0.164312 0.896868 H\n0.148117 0.538310 0.333218 H\n0.351883 0.538310 0.333218 H\n0.349513 0.664313 0.603131 H\n0.851883 0.461691 0.666782 H\n0.648117 0.038308 0.166781 H\n0.650488 0.335689 0.396869 H\n0.351883 0.961692 0.833218 H\n0.750000 0.455591 0.095889 Pb\n0.250000 0.544410 0.904111 Pb\n0.249999 0.955591 0.404112 Pb\n0.750000 0.044410 0.595888 Pb\n0.649312 0.722842 0.369064 C\n0.350688 0.277159 0.630935 C\n0.850688 0.722843 0.369065 C\n0.850687 0.777160 0.869066 C\n0.149312 0.222840 0.130934 C\n0.350689 0.222842 0.130936 C\n0.149312 0.277158 0.630935 C\n0.649311 0.777158 0.869063 C\n0.426997 0.111320 0.208586 O\n0.426996 0.388679 0.708586 O\n0.750000 -0.015549 0.121201 O\n0.926421 0.666333 0.948751 O\n0.573578 0.666335 0.948753 O\n0.926998 0.611322 0.291412 O\n0.750000 0.232848 0.863914 O\n0.426421 0.333666 0.051247 O\n0.573002 0.888680 0.791414 O\n0.926996 0.888679 0.791413 O\n0.573580 0.833666 0.448752 O\n0.250000 0.015548 0.878799 O\n0.073579 0.333668 0.051248 O\n0.750000 0.515548 0.621201 O\n0.250000 0.484454 0.378800 O\n0.573004 0.611322 0.291414 O\n0.250000 0.732849 0.636086 O\n0.073003 0.388679 0.708587 O\n0.750000 0.267153 0.363914 O\n0.250000 0.767152 0.136086 O\n0.073578 0.166333 0.551247 O\n0.926422 0.833667 0.448753 O\n0.073004 0.111321 0.208588 O\n0.426421 0.166335 0.551247 O\n",
"nsites": 52,
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"elements": [
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"C",
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],
"chemical_system": "C-H-O-Pb",
"density": 3.9764913457574362,
"density_atomic": 0.09398076728118003,
"volume": 553.3046973794305,
"volume_molar": 6.407843789977181,
"formula_full": "H16 Pb4 C8 O24",
"formula_reduced": "H4Pb(CO3)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 62
},
{
"id": "jvasp-88454",
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