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{
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"results": [
{
"id": "jvasp-103397",
"created_at": "2022-09-04T14:38:39.807912Z",
"updated_at": "2022-09-04T14:38:39.807934Z",
"structure_string": "Y1 Mg1 Co2 Ni2\n1.0\n4.311144 0.054279 -2.460965\n-1.384512 4.003955 -2.587804\n0.007039 -0.054279 4.964097\nY Mg Co Ni\n1 1 2 2\ndirect\n0.998914 0.998916 0.000002 Y\n0.255172 0.755172 0.500002 Mg\n0.623471 0.873322 0.249852 Co\n0.623471 0.373621 0.750151 Co\n0.128213 0.374487 0.753728 Ni\n0.620760 0.374487 0.246275 Ni\n",
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"elements": [
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"density_atomic": 0.07030757440609864,
"volume": 85.33931159883034,
"volume_molar": 8.565422446827617,
"formula_full": "Y1 Mg1 Co2 Ni2",
"formula_reduced": "YMg(CoNi)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 44
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{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
"nsites": 14,
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],
"chemical_system": "Mg-Mn-S-Y",
"density": 3.2005216756157706,
"density_atomic": 0.0455175086086905,
"volume": 307.5739518249254,
"volume_molar": 13.230383085708285,
"formula_full": "Y2 Mg2 Mn2 S8",
"formula_reduced": "YMgMnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0589302487684726,
"spacegroup": 15
},
{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Y",
"density": 3.5969068714912384,
"density_atomic": 0.04493855381874042,
"volume": 311.5365050791126,
"volume_molar": 13.40083346760622,
"formula_full": "Y2 Mg2 Mo2 S8",
"formula_reduced": "YMgMoS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.3497214857142854,
"spacegroup": 74
},
{
"id": "jvasp-117243",
"created_at": "2022-09-04T14:38:46.600368Z",
"updated_at": "2022-09-04T14:38:46.600383Z",
"structure_string": "Y1 Mg2 Ti3 S8\n1.0\n6.414920 0.007354 3.989784\n2.222053 6.017513 3.990103\n0.011589 0.007974 7.554144\nY Mg Ti S\n1 2 3 8\ndirect\n0.499999 0.500001 0.499991 Y\n0.871748 0.871731 0.871745 Mg\n0.128257 0.128263 0.128263 Mg\n0.500008 0.500002 0.999986 Ti\n0.999990 0.500000 0.500010 Ti\n0.500002 0.999992 0.500006 Ti\n0.740748 0.740746 0.740757 S\n0.245936 0.245918 0.728359 S\n0.245921 0.728355 0.245913 S\n0.728355 0.245922 0.245931 S\n0.754075 0.271639 0.754080 S\n0.271648 0.754074 0.754063 S\n0.259255 0.259255 0.259249 S\n0.754064 0.754082 0.271644 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ti",
"S"
],
"chemical_system": "Mg-S-Ti-Y",
"density": 3.067197426436001,
"density_atomic": 0.048098512045680615,
"volume": 291.06929517286886,
"volume_molar": 12.520430474607178,
"formula_full": "Y1 Mg2 Ti3 S8",
"formula_reduced": "YMg2Ti3S8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.3427077535714287,
"spacegroup": 166
},
{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
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"Ti",
"S"
],
"chemical_system": "Mg-S-Ti-Y",
"density": 3.1101037155016797,
"density_atomic": 0.04531255641664523,
"volume": 308.96513256217884,
"volume_molar": 13.290225130153575,
"formula_full": "Y2 Mg2 Ti2 S8",
"formula_reduced": "YMgTiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.94416611904762,
"spacegroup": 74
},
{
"id": "jvasp-99442",
"created_at": "2022-09-04T14:36:34.251220Z",
"updated_at": "2022-09-04T14:36:34.251251Z",
"structure_string": "Y3 Mn3 Ga2 Ge1\n1.0\n6.993740 0.000000 0.000000\n-3.496871 6.056756 0.000000\n-0.000000 -0.000000 4.113869\nY Mn Ga Ge\n3 3 2 1\ndirect\n0.914534 0.664851 0.500000 Y\n0.750317 0.085466 0.500000 Y\n0.335150 0.249683 0.500000 Y\n0.558101 0.662768 -0.000000 Mn\n0.104667 0.441899 -0.000000 Mn\n0.337233 0.895334 -0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.333334 0.666667 0.500000 Ga\n0.666667 0.333334 -0.000000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Y",
"density": 6.133057651881063,
"density_atomic": 0.05164668965463222,
"volume": 174.2609266960595,
"volume_molar": 11.660264772574578,
"formula_full": "Y3 Mn3 Ga2 Ge1",
"formula_reduced": "Y3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 2.769933186015326,
"spacegroup": 174
},
{
"id": "jvasp-100323",
"created_at": "2022-09-04T14:36:38.420154Z",
"updated_at": "2022-09-04T14:36:38.420171Z",
"structure_string": "Y3 Mn3 Ga2 Si1\n1.0\n6.938162 -0.000000 -0.000000\n-3.469082 6.008625 0.000000\n-0.000000 0.000000 4.138747\nY Mn Ga Si\n3 3 2 1\ndirect\n0.577420 0.996969 0.500000 Y\n0.419550 0.422581 0.500000 Y\n0.003032 0.580450 0.500000 Y\n0.223473 0.989885 0.000000 Mn\n0.766412 0.776528 0.000000 Mn\n0.010116 0.233589 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666668 0.000000 Si\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ga",
"Si"
],
"chemical_system": "Ga-Mn-Si-Y",
"density": 5.765451368509228,
"density_atomic": 0.052161983094130934,
"volume": 172.539452416115,
"volume_molar": 11.545076323368518,
"formula_full": "Y3 Mn3 Ga2 Si1",
"formula_reduced": "Y3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 3.078737924904214,
"spacegroup": 174
},
{
"id": "jvasp-91265",
"created_at": "2022-09-04T14:36:02.892981Z",
"updated_at": "2022-09-04T14:36:02.893003Z",
"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.224258 0.000000 0.025807\n0.000000 5.581597 0.000000\n0.038348 0.000000 7.492605\nY Mn Ni O\n4 2 2 12\ndirect\n0.980177 0.074266 0.249166 Y\n0.019824 0.925735 0.750835 Y\n0.480177 0.425734 0.749166 Y\n0.519824 0.574266 0.250835 Y\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.605728 0.033344 0.755967 O\n0.894273 0.533344 0.744034 O\n0.198991 0.187937 0.948919 O\n0.682453 0.293656 0.055088 O\n0.817548 0.793656 0.444913 O\n0.317548 0.706345 0.944913 O\n0.182453 0.206345 0.555088 O\n0.698991 0.312064 0.448919 O\n0.801010 0.812064 0.051082 O\n0.301010 0.687937 0.551082 O\n0.105728 0.466656 0.255967 O\n0.394272 0.966657 0.244034 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-Y",
"density": 5.889495423428815,
"density_atomic": 0.09154297984094754,
"volume": 218.47661103832584,
"volume_molar": 6.57848452220284,
"formula_full": "Y4 Mn2 Ni2 O12",
"formula_reduced": "Y2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.789667154137931,
"spacegroup": 14
},
{
"id": "jvasp-102654",
"created_at": "2022-09-04T14:37:15.760316Z",
"updated_at": "2022-09-04T14:37:15.760333Z",
"structure_string": "Y1 Mn2 Si1 Ge1\n1.0\n3.677857 -0.020176 -4.677668\n-0.456186 3.649512 -4.677668\n0.017909 0.020176 5.950369\nY Mn Si Ge\n1 2 1 1\ndirect\n0.997336 0.997335 -0.000002 Y\n0.753902 0.253901 0.500000 Mn\n0.253901 0.753901 0.499999 Mn\n0.376840 0.376840 -0.000001 Si\n0.618020 0.618019 -0.000001 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
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"Ge"
],
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"density": 6.177344295979087,
"density_atomic": 0.06210336024745325,
"volume": 80.51094143822985,
"volume_molar": 9.69696444122274,
"formula_full": "Y1 Mn2 Si1 Ge1",
"formula_reduced": "YMn2SiGe",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.155674896551724,
"spacegroup": 107
},
{
"id": "jvasp-9319",
"created_at": "2022-09-04T14:36:37.290802Z",
"updated_at": "2022-09-04T14:36:37.290821Z",
"structure_string": "Y1 Mn1 W2 O8\n1.0\n5.095700 -0.006275 -0.073786\n-0.014134 5.903192 -0.005459\n-2.172107 -2.042804 5.165404\nY Mn W O\n1 1 2 8\ndirect\n0.525629 0.276493 0.901773 Y\n0.032314 0.749534 0.883861 Mn\n0.279267 0.602670 0.413200 W\n0.771931 0.955538 0.387848 W\n0.297023 0.325972 0.168115 O\n0.259483 0.508970 0.674264 O\n0.373291 0.805144 0.205374 O\n0.173338 0.950154 0.610716 O\n0.787565 0.057764 0.136099 O\n0.746006 0.231480 0.631681 O\n0.677705 0.749091 0.601005 O\n0.876349 0.608700 0.189955 O\n",
"nsites": 12,
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"elements": [
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"W",
"O"
],
"chemical_system": "Mn-O-W-Y",
"density": 6.8790329894178415,
"density_atomic": 0.07773310656678474,
"volume": 154.37437830546688,
"volume_molar": 7.7472019657750995,
"formula_full": "Y1 Mn1 W2 O8",
"formula_reduced": "YMn(WO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 4.088446724281609,
"spacegroup": 1
},
{
"id": "jvasp-56672",
"created_at": "2022-09-04T14:38:30.919075Z",
"updated_at": "2022-09-04T14:38:30.919097Z",
"structure_string": "Y2 Mo2 Cl2 O8\n1.0\n6.094277 -0.002274 1.518874\n1.778964 5.828850 1.518874\n0.009334 0.006908 6.859892\nY Mo Cl O\n2 2 2 8\ndirect\n0.778352 0.778353 0.110256 Y\n0.221646 0.221648 0.889743 Y\n0.362654 0.362654 0.269265 Mo\n0.637345 0.637347 0.730734 Mo\n0.990215 0.990217 0.762517 Cl\n0.009784 0.009784 0.237482 Cl\n0.889515 0.509246 0.846258 O\n0.110483 0.490755 0.153740 O\n0.457696 0.457698 0.798704 O\n0.294801 0.294802 0.535285 O\n0.542302 0.542303 0.201295 O\n0.705198 0.705199 0.464714 O\n0.490754 0.110484 0.153740 O\n0.509244 0.889517 0.846259 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.05747570356316166,
"volume": 243.58118530232534,
"volume_molar": 10.477715602701759,
"formula_full": "Y2 Mo2 Cl2 O8",
"formula_reduced": "YMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6526999167857146,
"spacegroup": 12
},
{
"id": "jvasp-56666",
"created_at": "2022-09-04T14:38:18.920685Z",
"updated_at": "2022-09-04T14:38:18.920695Z",
"structure_string": "Y4 Mo4 O16 F4\n1.0\n0.000000 5.221984 -0.000915\n12.311589 0.000000 0.000000\n0.000000 -2.615803 -6.151589\nY Mo O F\n4 4 16 4\ndirect\n0.361225 0.051257 0.199926 Y\n0.638774 0.948743 0.800074 Y\n0.361225 0.448743 0.699926 Y\n0.638774 0.551257 0.300074 Y\n0.076313 0.356031 0.128484 Mo\n0.923686 0.856032 0.371515 Mo\n0.076313 0.143969 0.628484 Mo\n0.923687 0.643969 0.871515 Mo\n0.306836 0.065644 0.537581 O\n0.003584 0.069395 0.835634 O\n0.003584 0.430605 0.335634 O\n0.761030 0.154455 0.406228 O\n0.693163 0.565644 0.962418 O\n0.693163 0.934356 0.462418 O\n0.996415 0.930605 0.164365 O\n0.189797 0.277590 0.705678 O\n0.238969 0.845545 0.593771 O\n0.761031 0.345545 0.906228 O\n0.189797 0.222410 0.205678 O\n0.306836 0.434356 0.037581 O\n0.810203 0.722410 0.294321 O\n0.996415 0.569395 0.664365 O\n0.810203 0.777590 0.794321 O\n0.238969 0.654455 0.093771 O\n0.546695 0.099600 0.963261 F\n0.453304 0.900401 0.036739 F\n0.546695 0.400400 0.463261 F\n0.453305 0.599600 0.536739 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density_atomic": 0.07079273916078037,
"volume": 395.5207883171185,
"volume_molar": 8.506720931256611,
"formula_full": "Y4 Mo4 O16 F4",
"formula_reduced": "YMoO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5607922332142863,
"spacegroup": 14
}
]
}