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{
"id": "jvasp-109707",
"created_at": "2022-09-04T14:38:28.265800Z",
"updated_at": "2022-09-04T14:38:28.265819Z",
"structure_string": "Mn1 Pd3\n1.0\n2.754243 0.038289 8.511742\n1.374646 2.386980 8.511742\n0.065185 0.038289 8.946026\nMn Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.255744 0.255743 0.255742 Pd\n0.500001 0.500000 0.499999 Pd\n0.744258 0.744258 0.744255 Pd\n",
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{
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"created_at": "2022-09-04T14:38:16.998996Z",
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"structure_string": "Mn1 Fe1 Si4\n1.0\n2.742883 0.000000 0.000000\n0.000000 2.742883 0.000000\n0.000000 0.000000 10.250180\nMn Fe Si\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.499999 0.499999 0.365512 Si\n0.499999 0.499999 0.863953 Si\n0.499999 0.499999 0.136047 Si\n0.499999 0.499999 0.634488 Si\n",
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{
"id": "jvasp-109709",
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"structure_string": "Mn2 Fe2 Si4\n1.0\n4.480588 0.000000 0.000000\n0.000000 4.489193 0.016871\n-0.000000 -0.000934 4.489472\nMn Fe Si\n2 2 4\ndirect\n0.635438 0.132862 0.387577 Mn\n0.135438 0.867138 0.612422 Mn\n0.364471 0.362888 0.884885 Fe\n0.864471 0.637112 0.115115 Fe\n0.657425 0.653013 0.593079 Si\n0.157425 0.346987 0.406920 Si\n0.342667 0.839137 0.091650 Si\n0.842667 0.160863 0.908349 Si\n",
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"elements": [
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"volume": 90.30231733432858,
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"formula_full": "Mn2 Fe2 Si4",
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"formula_anonymous": "ABC2",
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"spacegroup": 4
},
{
"id": "jvasp-10971",
"created_at": "2022-09-04T14:37:12.765618Z",
"updated_at": "2022-09-04T14:37:12.765637Z",
"structure_string": "Ba2 Y1 Ta1 O6\n1.0\n5.199380 -0.000000 -2.995955\n-1.726310 4.904427 -2.995955\n0.003492 0.004932 6.015715\nBa Y Ta O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000001 Ta\n0.759971 0.711840 0.000001 O\n0.288160 0.759971 0.000001 O\n0.711840 0.240029 0.000001 O\n0.240029 0.288160 0.000001 O\n0.263891 0.263891 0.527783 O\n0.736109 0.736109 0.472218 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.9264256950625205,
"density_atomic": 0.06512356214434102,
"volume": 153.55425395551646,
"volume_molar": 9.247253316169068,
"formula_full": "Ba2 Y1 Ta1 O6",
"formula_reduced": "Ba2YTaO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.4823897589999997,
"spacegroup": 87
},
{
"id": "jvasp-109710",
"created_at": "2022-09-04T14:38:02.864844Z",
"updated_at": "2022-09-04T14:38:02.864879Z",
"structure_string": "Mn2 Fe2 P4\n1.0\n3.181110 0.000000 0.000000\n0.000000 5.145516 0.000000\n0.000000 -0.000000 5.784386\nMn Fe P\n2 2 4\ndirect\n-0.000000 0.500046 0.453543 Mn\n-0.000000 0.000046 0.546458 Mn\n0.500000 0.498026 0.052690 Fe\n0.500000 0.998027 0.947311 Fe\n0.500000 0.309141 0.682535 P\n0.500000 0.809141 0.317466 P\n-0.000000 0.692789 0.828026 P\n-0.000000 0.192788 0.171975 P\n",
"nsites": 8,
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"elements": [
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"density": 6.05875527150145,
"density_atomic": 0.08449385027610895,
"volume": 94.68144692019129,
"volume_molar": 7.127312508923256,
"formula_full": "Mn2 Fe2 P4",
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"formula_anonymous": "ABC2",
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"spacegroup": 26
},
{
"id": "jvasp-109711",
"created_at": "2022-09-04T14:38:05.734042Z",
"updated_at": "2022-09-04T14:38:05.734070Z",
"structure_string": "Mn1 Ga1\n1.0\n2.733760 0.000000 0.000000\n-1.366880 2.367506 0.000000\n-0.000000 -0.000000 4.062597\nMn Ga\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333334 0.666668 0.500000 Ga\n",
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"elements": [
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"volume": 26.29391268814065,
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"formula_full": "Mn1 Ga1",
"formula_reduced": "MnGa",
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"spacegroup": 187
},
{
"id": "jvasp-109712",
"created_at": "2022-09-04T14:38:07.752868Z",
"updated_at": "2022-09-04T14:38:07.752878Z",
"structure_string": "Mn1 Cd1 Te2\n1.0\n4.377616 -0.001209 6.518159\n1.984783 3.901815 6.518159\n-0.001972 -0.001209 7.851746\nMn Cd Te\n1 1 2\ndirect\n0.498271 0.498269 0.498271 Mn\n0.001296 0.001296 0.001296 Cd\n0.129867 0.129866 0.129867 Te\n0.620569 0.620567 0.620568 Te\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.2284288280846996,
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"volume": 134.2007742379571,
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"formula_full": "Mn1 Cd1 Te2",
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"spacegroup": 160
},
{
"id": "jvasp-109713",
"created_at": "2022-09-04T14:38:18.389408Z",
"updated_at": "2022-09-04T14:38:18.389434Z",
"structure_string": "Mn1 Co1 Se2\n1.0\n3.668094 0.000000 0.000000\n-1.834047 3.176663 0.000000\n0.000000 0.000000 5.615868\nMn Co Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Co\n0.333332 0.666666 0.268158 Se\n0.666665 0.333333 0.731842 Se\n",
"nsites": 4,
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],
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"density": 6.896933842250693,
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"volume": 65.43777021824762,
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"formula_full": "Mn1 Co1 Se2",
"formula_reduced": "MnCoSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-109714",
"created_at": "2022-09-04T14:38:49.799951Z",
"updated_at": "2022-09-04T14:38:49.799981Z",
"structure_string": "Mn1 In2 Se2 S2\n1.0\n3.841243 -0.105999 12.020174\n1.785767 3.402561 12.020174\n-0.180934 -0.105999 12.617725\nMn In Se S\n1 2 2 2\ndirect\n0.779549 0.779548 0.779547 Mn\n0.003833 0.003833 0.003833 In\n0.223489 0.223489 0.223488 In\n0.293801 0.293800 0.293800 Se\n0.708652 0.708651 0.708651 Se\n0.863563 0.863562 0.863561 S\n0.123117 0.123117 0.123117 S\n",
"nsites": 7,
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],
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"density": 4.738144260686888,
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"volume": 177.55242823262154,
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"formula_full": "Mn1 In2 Se2 S2",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-109715",
"created_at": "2022-09-04T14:38:48.247286Z",
"updated_at": "2022-09-04T14:38:48.247321Z",
"structure_string": "Mn4 V1 Se5\n1.0\n3.767906 0.004346 15.236029\n1.859669 3.277006 15.236029\n0.007454 0.004346 15.695020\nMn V Se\n4 1 5\ndirect\n0.599353 0.599356 0.599353 Mn\n0.200014 0.200015 0.200014 Mn\n0.799985 0.799989 0.799984 Mn\n0.400645 0.400647 0.400645 Mn\n0.000000 0.000000 0.000000 V\n0.699076 0.699079 0.699076 Se\n0.099832 0.099833 0.099832 Se\n0.499999 0.500002 0.499999 Se\n0.300923 0.300924 0.300923 Se\n0.900166 0.900171 0.900166 Se\n",
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],
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"formula_full": "Mn4 V1 Se5",
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{
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"created_at": "2022-09-04T14:38:13.391222Z",
"updated_at": "2022-09-04T14:38:13.391256Z",
"structure_string": "Mn4 Ga1\n1.0\n2.551373 -0.000000 0.000000\n-1.275687 2.186759 0.316563\n-0.000000 0.007715 10.228230\nMn Ga\n4 1\ndirect\n0.595672 0.191346 0.212981 Mn\n0.200699 0.401399 0.397902 Mn\n0.799300 0.598603 0.602098 Mn\n0.404326 0.808656 0.787019 Mn\n0.000000 0.000000 0.000000 Ga\n",
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},
{
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"created_at": "2022-09-04T14:38:20.467785Z",
"updated_at": "2022-09-04T14:38:20.467809Z",
"structure_string": "Mn3 Ni4 Sn1\n1.0\n3.978171 0.001601 6.126475\n1.815783 3.539602 6.126475\n0.002620 0.001601 7.304761\nMn Ni Sn\n3 4 1\ndirect\n0.244339 0.244339 0.244339 Mn\n0.755660 0.755660 0.755661 Mn\n0.500000 0.499999 0.500000 Mn\n0.619642 0.619641 0.619642 Ni\n0.125616 0.125616 0.125616 Ni\n0.874383 0.874383 0.874384 Ni\n0.380358 0.380357 0.380358 Ni\n0.000000 0.000000 0.000000 Sn\n",
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