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{
"id": "jvasp-109728",
"created_at": "2022-09-04T14:38:47.397786Z",
"updated_at": "2022-09-04T14:38:47.397801Z",
"structure_string": "La2 Mn1 Sb4\n1.0\n4.493026 0.000000 0.000000\n0.000000 4.493026 0.000000\n0.000000 0.000000 10.076132\nLa Mn Sb\n2 1 4\ndirect\n0.500000 0.000000 0.754511 La\n-0.000000 0.500000 0.245489 La\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.136146 Sb\n-0.000000 0.500000 0.863853 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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{
"id": "jvasp-109727",
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"updated_at": "2022-09-04T14:38:02.413995Z",
"structure_string": "La2 Sb1 O2\n1.0\n3.911496 -0.002611 -6.454976\n-0.302103 3.892188 -6.459577\n-0.001985 0.002611 7.547617\nLa Sb O\n2 1 2\ndirect\n0.338075 0.352721 0.014647 La\n0.661927 0.676573 0.014648 La\n0.000000 0.014527 0.014527 Sb\n0.750126 0.264715 0.514591 O\n0.249877 0.764466 0.514591 O\n",
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"elements": [
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{
"id": "jvasp-109725",
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"structure_string": "La1 Ga3 Cu1\n1.0\n3.994080 -0.016477 -4.591677\n-0.571196 3.953059 -4.591677\n0.014327 0.016477 6.085718\nLa Ga Cu\n1 3 1\ndirect\n0.000000 0.000000 0.000000 La\n0.619399 0.619399 -0.000001 Ga\n0.380600 0.380601 -0.000001 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n",
"nsites": 5,
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"elements": [
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"Ga",
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],
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"volume": 96.63564540724447,
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"formula_full": "La1 Ga3 Cu1",
"formula_reduced": "LaGa3Cu",
"formula_anonymous": "ABC3",
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"spacegroup": 119
},
{
"id": "jvasp-109724",
"created_at": "2022-09-04T14:37:56.073520Z",
"updated_at": "2022-09-04T14:37:56.073541Z",
"structure_string": "La1 Pr1 Mn4 Si4\n1.0\n3.997506 0.000000 0.000000\n0.000000 3.997506 0.000000\n-0.000000 0.000000 10.580778\nLa Pr Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.500000 0.252038 Mn\n0.500000 0.000000 0.747962 Mn\n0.500000 0.000000 0.252038 Mn\n-0.000000 0.500000 0.747962 Mn\n0.500000 0.500000 0.131360 Si\n0.000000 0.000000 0.626848 Si\n0.000000 0.000000 0.373152 Si\n0.500000 0.500000 0.868641 Si\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
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"Si"
],
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"density": 6.009507491353037,
"density_atomic": 0.05914310880701863,
"volume": 169.08140613016405,
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"formula_full": "La1 Pr1 Mn4 Si4",
"formula_reduced": "LaPr(MnSi)4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 3.909651821551724,
"spacegroup": 123
},
{
"id": "jvasp-109721",
"created_at": "2022-09-04T14:38:28.074533Z",
"updated_at": "2022-09-04T14:38:28.074561Z",
"structure_string": "Li2 Br1 O1\n1.0\n3.947284 -0.000000 0.000000\n0.000000 3.947284 0.000000\n0.000000 0.000000 3.885277\nLi Br O\n2 1 1\ndirect\n-0.000000 0.499999 0.500000 Li\n0.499999 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Br\n0.499999 0.499999 0.500000 O\n",
"nsites": 4,
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"elements": [
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"density": 3.011445101360295,
"density_atomic": 0.06607562134007383,
"volume": 60.536698995429084,
"volume_molar": 9.114013062405615,
"formula_full": "Li2 Br1 O1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-109720",
"created_at": "2022-09-04T14:38:26.793902Z",
"updated_at": "2022-09-04T14:38:26.793933Z",
"structure_string": "Li2 Si1 Au1\n1.0\n3.733260 0.000000 2.155399\n1.244420 3.519751 2.155399\n0.000000 0.000000 4.310797\nLi Si Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Si\n0.750000 0.750000 0.750001 Au\n",
"nsites": 4,
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"elements": [
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"density": 7.004375601153364,
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"formula_full": "Li2 Si1 Au1",
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"spacegroup": 216
},
{
"id": "jvasp-10972",
"created_at": "2022-09-04T14:37:13.125521Z",
"updated_at": "2022-09-04T14:37:13.125548Z",
"structure_string": "Sr4 Ca4 Ge4\n1.0\n4.936890 -0.000000 0.000000\n0.000000 8.075966 0.000000\n0.000000 0.000000 9.086041\nSr Ca Ge\n4 4 4\ndirect\n0.250000 0.521517 0.179389 Sr\n0.250000 0.021517 0.320611 Sr\n0.750000 0.978483 0.679388 Sr\n0.750000 0.478483 0.820611 Sr\n0.750000 0.852051 0.074820 Ca\n0.250000 0.147949 0.925179 Ca\n0.750000 0.352051 0.425179 Ca\n0.250000 0.647950 0.574820 Ca\n0.750000 0.232565 0.104830 Ge\n0.250000 0.267435 0.604830 Ge\n0.250000 0.767435 0.895170 Ge\n0.750000 0.732566 0.395170 Ge\n",
"nsites": 12,
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"elements": [
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"Ca",
"Ge"
],
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"density": 3.6732441688194855,
"density_atomic": 0.033125208554729425,
"volume": 362.26187014562083,
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"formula_full": "Sr4 Ca4 Ge4",
"formula_reduced": "SrCaGe",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-109718",
"created_at": "2022-09-04T14:38:20.544782Z",
"updated_at": "2022-09-04T14:38:20.544810Z",
"structure_string": "Lu2 Cu2 Ge2\n1.0\n4.289774 0.000000 0.000000\n-2.144887 3.715053 0.000000\n-0.000000 -0.000000 7.106589\nLu Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.229041 Lu\n0.000000 0.000000 0.770959 Lu\n0.333332 0.666666 0.012592 Cu\n0.666666 0.333333 0.987408 Cu\n0.666666 0.333333 0.547066 Ge\n0.333332 0.666666 0.452934 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cu",
"Ge"
],
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"density": 9.124150912273874,
"density_atomic": 0.05297739805965313,
"volume": 113.2558453181097,
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"formula_full": "Lu2 Cu2 Ge2",
"formula_reduced": "LuCuGe",
"formula_anonymous": "ABC",
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"spacegroup": 164
},
{
"id": "jvasp-109717",
"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",
"nsites": 8,
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"Sn"
],
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"density": 8.375364405065639,
"density_atomic": 0.07785119629130402,
"volume": 102.76014218285815,
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"formula_full": "Mn3 Ni4 Sn1",
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"formula_anonymous": "AB3C4",
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"spacegroup": 166
},
{
"id": "jvasp-109716",
"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",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ga-Mn",
"density": 8.424274145580972,
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"formula_full": "Mn4 Ga1",
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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",
"nsites": 10,
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"density": 5.720796361640533,
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"volume": 193.16860527063048,
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"formula_full": "Mn4 V1 Se5",
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"formula_anonymous": "AB4C5",
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{
"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",
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],
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"formula_full": "Mn1 In2 Se2 S2",
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"spacegroup": 160
}
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}