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{
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"results": [
{
"id": "jvasp-117125",
"created_at": "2022-09-04T14:38:50.765865Z",
"updated_at": "2022-09-04T14:38:50.765891Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.866194 -0.007824 1.047812\n1.432878 5.361012 1.051533\n0.019596 -0.060456 7.499927\nLi Mn Co O\n7 2 3 12\ndirect\n0.500628 0.651944 0.848802 Li\n0.507168 0.825974 0.158784 Li\n0.499373 0.348055 0.151198 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.492833 0.174026 0.841216 Li\n0.000000 0.500000 -0.000000 Li\n-0.002234 0.827077 0.674589 Mn\n0.002235 0.172922 0.325411 Mn\n-0.003085 0.333695 0.668793 Co\n0.003087 0.666303 0.331207 Co\n0.000000 0.000000 0.000000 Co\n0.218909 0.006938 0.753459 O\n0.779409 0.660967 0.582062 O\n0.769598 0.842191 0.905113 O\n0.773330 0.318550 0.907519 O\n0.770577 0.489505 0.261360 O\n0.781091 -0.006938 0.246541 O\n0.776752 0.156553 0.577675 O\n0.226671 0.681450 0.092480 O\n0.223248 0.843447 0.422325 O\n0.220592 0.339033 0.417938 O\n0.229423 0.510495 0.738640 O\n0.230402 0.157809 0.094887 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 195.84845411120088,
"volume_molar": 4.914278992858551,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.6897182992816093,
"spacegroup": 2
},
{
"id": "jvasp-116856",
"created_at": "2022-09-04T14:38:49.921689Z",
"updated_at": "2022-09-04T14:38:49.921710Z",
"structure_string": "Li6 Mn3 V3 O12\n1.0\n4.872500 -0.001871 -1.530276\n-0.105468 5.841632 -0.871363\n0.015254 -0.007326 7.542456\nLi Mn V O\n6 3 3 12\ndirect\n0.002639 0.589065 0.839098 Li\n0.004588 0.758476 0.509370 Li\n-0.005175 0.084461 0.827326 Li\n0.997360 0.410934 0.160902 Li\n0.005174 0.915538 0.172675 Li\n0.995411 0.241523 0.490630 Li\n0.489647 0.321647 0.837686 Mn\n0.510352 0.678352 0.162314 Mn\n0.499999 0.500000 0.500000 Mn\n0.489047 0.157477 0.157005 V\n0.500000 -0.000000 0.500000 V\n0.510952 0.842522 0.842995 V\n0.285779 0.551897 0.680719 O\n0.738062 0.120538 0.995327 O\n0.749305 0.635572 0.008201 O\n0.741644 0.967705 0.341624 O\n0.714220 0.448102 0.319281 O\n0.743728 0.803064 0.671676 O\n0.712700 0.282468 0.657254 O\n0.250694 0.364427 0.991799 O\n0.261936 0.879461 0.004673 O\n0.287298 0.717531 0.342746 O\n0.256270 0.196935 0.328325 O\n0.258355 0.032294 0.658376 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.261995236314333,
"density_atomic": 0.11173902769477563,
"volume": 214.7861897058741,
"volume_molar": 5.389469448803488,
"formula_full": "Li6 Mn3 V3 O12",
"formula_reduced": "Li2MnVO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5782244301724138,
"spacegroup": 2
},
{
"id": "jvasp-110712",
"created_at": "2022-09-04T14:38:50.230744Z",
"updated_at": "2022-09-04T14:38:50.230774Z",
"structure_string": "K2 Rb1 Bi1 Br6\n1.0\n7.355198 -0.000000 4.246526\n2.451733 6.934548 4.246526\n-0.000000 -0.000000 8.493052\nK Rb Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.762792 0.237208 0.237209 Br\n0.237208 0.237208 0.762792 Br\n0.237208 0.762792 0.762792 Br\n0.237208 0.762792 0.237209 Br\n0.762792 0.237208 0.762792 Br\n0.762792 0.762792 0.237209 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-K-Rb",
"density": 3.266235167449528,
"density_atomic": 0.023084671027082164,
"volume": 433.1878928778467,
"volume_molar": 26.08718466438194,
"formula_full": "K2 Rb1 Bi1 Br6",
"formula_reduced": "K2RbBiBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Gd",
"Ge",
"S"
],
"chemical_system": "Gd-Ge-K-S",
"density": 3.7150622162294913,
"density_atomic": 0.039423301054318266,
"volume": 355.11993226316844,
"volume_molar": 15.2755872769319,
"formula_full": "K2 Gd2 Ge2 S8",
"formula_reduced": "KGdGeS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.066029635714287,
"spacegroup": 4
},
{
"id": "jvasp-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
"density": 4.013329593707822,
"density_atomic": 0.07467003730311512,
"volume": 187.49153617224644,
"volume_molar": 8.065003015270714,
"formula_full": "Ba1 Mn2 P2 O9",
"formula_reduced": "BaMn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.9996716394827585,
"spacegroup": 5
},
{
"id": "jvasp-122023",
"created_at": "2022-09-04T14:38:54.551016Z",
"updated_at": "2022-09-04T14:38:54.551044Z",
"structure_string": "Mn2 V2 P4 O16\n1.0\n4.779385 0.016395 -0.000008\n-0.245145 9.806703 0.000027\n0.000012 -0.000017 5.805997\nMn V P O\n2 2 4 16\ndirect\n0.929474 0.276598 0.250000 Mn\n0.070525 0.723402 0.750001 Mn\n0.436945 0.223515 0.750000 V\n0.563055 0.776484 0.250000 V\n0.396058 0.088063 0.250000 P\n0.603940 0.911937 0.750001 P\n0.876790 0.408207 0.750000 P\n0.123209 0.591791 0.250000 P\n0.717019 0.333424 0.545860 O\n0.717018 0.333424 0.954141 O\n0.743349 0.837480 0.961328 O\n0.743349 0.837481 0.538673 O\n0.256651 0.162518 0.461324 O\n0.256652 0.162518 0.038677 O\n0.831072 0.560948 0.750000 O\n0.287095 0.890689 0.750001 O\n0.811992 0.622202 0.250000 O\n0.188010 0.377797 0.750001 O\n0.282981 0.666574 0.045862 O\n0.712902 0.109310 0.250000 O\n0.321883 0.935559 0.250000 O\n0.678117 0.064441 0.750000 O\n0.168925 0.439051 0.250000 O\n0.282981 0.666574 0.454138 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Mn-O-P-V",
"density": 3.609947378594757,
"density_atomic": 0.08818651008698761,
"volume": 272.1504680968357,
"volume_molar": 6.828868444912642,
"formula_full": "Mn2 V2 P4 O16",
"formula_reduced": "MnV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.255017536781609,
"spacegroup": 11
},
{
"id": "jvasp-121957",
"created_at": "2022-09-04T14:38:50.242663Z",
"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Sr",
"density": 4.807409821440315,
"density_atomic": 0.06251008631658965,
"volume": 351.94320303092246,
"volume_molar": 9.633870491715788,
"formula_full": "Sr6 Fe4 Cl4 O8",
"formula_reduced": "Sr3Fe2(ClO2)2",
"formula_anonymous": "A2B2C3D4",
"energy_above_hull": 1.440863824090909,
"spacegroup": 139
},
{
"id": "jvasp-119357",
"created_at": "2022-09-04T14:38:50.674880Z",
"updated_at": "2022-09-04T14:38:50.674903Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n5.213517 0.123511 3.392153\n1.902529 4.856089 3.391838\n0.175944 0.123868 6.216235\nLi Mn Te O\n2 3 1 8\ndirect\n0.118297 0.118278 0.118328 Li\n0.881702 0.881723 0.881671 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 -0.000000 0.499999 Mn\n0.500002 0.499999 -0.000002 Mn\n0.500001 0.500001 0.500000 Te\n0.267923 0.267933 0.267926 O\n0.247902 0.247909 0.716833 O\n0.247862 0.716806 0.247869 O\n0.716810 0.247855 0.247872 O\n0.283189 0.752146 0.752128 O\n0.752137 0.283196 0.752130 O\n0.752098 0.752091 0.283167 O\n0.732075 0.732067 0.732074 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.753777400991895,
"density_atomic": 0.09228616851064435,
"volume": 151.70203970907332,
"volume_molar": 6.525507405051064,
"formula_full": "Li2 Mn3 Te1 O8",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9037183922003287,
"spacegroup": 166
},
{
"id": "jvasp-119481",
"created_at": "2022-09-04T14:38:50.680559Z",
"updated_at": "2022-09-04T14:38:50.680570Z",
"structure_string": "Sr4 Fe1 Mo1 O8\n1.0\n6.972037 -0.102758 0.000000\n-4.816454 5.041987 0.000000\n-0.000000 -0.000000 5.379414\nSr Fe Mo O\n4 1 1 8\ndirect\n0.351085 0.648916 -0.000000 Sr\n0.854067 0.145933 0.500000 Sr\n0.145935 0.854067 0.500000 Sr\n0.648917 0.351084 -0.000000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500001 0.500000 0.500000 Mo\n0.160921 0.839081 -0.000000 O\n0.659486 0.340514 0.500000 O\n0.340515 0.659486 0.500000 O\n0.839080 0.160920 -0.000000 O\n0.248354 0.248354 0.248606 O\n0.751647 0.751646 0.751393 O\n0.248354 0.248354 0.751393 O\n0.751647 0.751646 0.248606 O\n",
"nsites": 14,
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],
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"density": 5.61345997237106,
"density_atomic": 0.0750913107987735,
"volume": 186.43968058456997,
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"formula_full": "Sr4 Fe1 Mo1 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 65
},
{
"id": "jvasp-119137",
"created_at": "2022-09-04T14:38:50.250468Z",
"updated_at": "2022-09-04T14:38:50.250492Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
"nsites": 24,
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"elements": [
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"Y",
"Ga",
"O"
],
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"density": 4.934504214511621,
"density_atomic": 0.07164999938223841,
"volume": 334.9616218691755,
"volume_molar": 8.40494181705862,
"formula_full": "Sr2 Y2 Ga6 O14",
"formula_reduced": "SrYGa3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.601115269583333,
"spacegroup": 35
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.424003860554188,
"spacegroup": 2
},
{
"id": "jvasp-122112",
"created_at": "2022-09-04T14:38:55.382927Z",
"updated_at": "2022-09-04T14:38:55.382954Z",
"structure_string": "Na3 Sm2 Si2 Se6\n1.0\n7.103653 0.333612 1.319633\n-3.540861 6.167292 1.319633\n0.158500 0.289210 7.656190\nNa Sm Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.658377 0.341622 -0.000000 Na\n0.341622 0.658377 -0.000000 Na\n0.836469 0.163530 0.500000 Sm\n0.163530 0.836469 0.500000 Sm\n0.565046 0.565046 0.330860 Si\n0.434954 0.434954 0.669139 Si\n0.210785 0.210785 0.239099 Se\n0.789215 0.789215 0.760901 Se\n0.592285 0.924302 0.272248 Se\n0.407714 0.075697 0.727752 Se\n0.075697 0.407714 0.727752 Se\n0.924302 0.592285 0.272248 Se\n",
"nsites": 13,
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"elements": [
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"Sm",
"Si",
"Se"
],
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"density": 4.40429442360694,
"density_atomic": 0.038327575499468754,
"volume": 339.181381305483,
"volume_molar": 15.7122924722527,
"formula_full": "Na3 Sm2 Si2 Se6",
"formula_reduced": "Na3Sm2(SiSe3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": null,
"spacegroup": 12
}
]
}