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{
"id": "jvasp-107546",
"created_at": "2022-09-04T14:36:58.651683Z",
"updated_at": "2022-09-04T14:36:58.651719Z",
"structure_string": "Mg1 Ti2 Zn1 O6\n1.0\n4.515009 -0.002754 3.157940\n1.643495 4.205263 3.157940\n-0.004035 -0.002754 5.509798\nMg Ti Zn O\n1 2 1 6\ndirect\n0.354882 0.354883 0.354882 Mg\n0.144280 0.144280 0.144280 Ti\n0.853903 0.853904 0.853903 Ti\n0.638307 0.638308 0.638307 Zn\n0.955688 0.223636 0.563588 O\n0.223634 0.563589 0.955689 O\n0.563589 0.955688 0.223634 O\n0.055597 0.771816 0.438305 O\n0.771816 0.438306 0.055596 O\n0.438305 0.055597 0.771816 O\n",
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{
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"updated_at": "2022-09-04T14:38:47.116220Z",
"structure_string": "Mn1 Cu2 Sb1 O4\n1.0\n3.291403 -0.000000 0.000000\n-1.645701 2.850439 0.000000\n-0.000000 -0.000000 11.735024\nMn Cu Sb O\n1 2 1 4\ndirect\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.268302 Cu\n0.666666 0.333333 0.731698 Cu\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.423292 O\n0.666666 0.333333 0.576707 O\n0.666666 0.333333 0.888765 O\n0.333333 0.666667 0.111235 O\n",
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{
"id": "jvasp-107544",
"created_at": "2022-09-04T14:36:58.520441Z",
"updated_at": "2022-09-04T14:36:58.520457Z",
"structure_string": "Mn1 Zn1 Te2\n1.0\n4.404519 -0.000000 0.000000\n0.000000 4.404519 0.000000\n-0.000000 -0.000000 6.259046\nMn Zn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Zn\n-0.000000 0.500000 0.254302 Te\n0.500000 0.000000 0.745699 Te\n",
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"elements": [
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"density_atomic": 0.03294237240325564,
"volume": 121.42416311232905,
"volume_molar": 18.280835048191133,
"formula_full": "Mn1 Zn1 Te2",
"formula_reduced": "MnZnTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 115
},
{
"id": "jvasp-107542",
"created_at": "2022-09-04T14:36:58.314311Z",
"updated_at": "2022-09-04T14:36:58.314326Z",
"structure_string": "Na1 La1 Mg1 Te1 O6\n1.0\n4.813287 -0.006006 2.806793\n1.593562 4.541842 2.806793\n0.002347 0.001661 5.596367\nNa La Mg Te O\n1 1 1 1 6\ndirect\n0.751422 0.751420 0.758790 Na\n0.250651 0.250650 0.239866 La\n0.999572 0.999569 0.999064 Mg\n0.501033 0.501032 0.498601 Te\n0.211803 0.698025 0.785895 O\n0.298498 0.788768 0.216299 O\n0.788770 0.298497 0.216298 O\n0.698027 0.211802 0.785895 O\n0.741007 0.741005 0.340957 O\n0.259226 0.259224 0.658331 O\n",
"nsites": 10,
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"elements": [
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"Mg",
"Te",
"O"
],
"chemical_system": "La-Mg-Na-O-Te",
"density": 5.561693115694874,
"density_atomic": 0.08173151170067855,
"volume": 122.35182969112975,
"volume_molar": 7.3681994064353065,
"formula_full": "Na1 La1 Mg1 Te1 O6",
"formula_reduced": "NaLaMgTeO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 8
},
{
"id": "jvasp-107540",
"created_at": "2022-09-04T14:38:49.257960Z",
"updated_at": "2022-09-04T14:38:49.257991Z",
"structure_string": "Nd2 Ga3 Cu1\n1.0\n4.404882 -0.000000 0.000000\n-2.202441 3.814740 0.000000\n-0.000000 -0.000000 7.745274\nNd Ga Cu\n2 3 1\ndirect\n0.333333 0.666667 0.733873 Nd\n0.333333 0.666667 0.263400 Nd\n0.666666 0.333333 0.486835 Ga\n0.666666 0.333333 0.037111 Ga\n0.000000 0.000000 0.961860 Ga\n0.000000 0.000000 0.516920 Cu\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.16027954151818,
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"volume": 130.14755335086622,
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"formula_full": "Nd2 Ga3 Cu1",
"formula_reduced": "Nd2Ga3Cu",
"formula_anonymous": "AB2C3",
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{
"id": "jvasp-107539",
"created_at": "2022-09-04T14:36:58.131847Z",
"updated_at": "2022-09-04T14:36:58.131874Z",
"structure_string": "Nb2 V2 Cr2\n1.0\n4.341259 -0.000453 -2.425778\n-1.438745 4.033459 -2.528270\n0.006399 0.000453 4.973016\nNb V Cr\n2 2 2\ndirect\n0.126254 0.876253 0.250001 Nb\n0.873748 0.123748 0.750001 Nb\n0.500001 0.500001 0.000001 V\n0.000001 0.500000 0.500001 V\n0.500001 0.500000 0.500001 Cr\n0.500000 0.000000 0.000000 Cr\n",
"nsites": 6,
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"elements": [
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"V",
"Cr"
],
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"density": 7.463584137598064,
"density_atomic": 0.06885085913733685,
"volume": 87.14488207085108,
"volume_molar": 8.746645772404426,
"formula_full": "Nb2 V2 Cr2",
"formula_reduced": "NbVCr",
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"spacegroup": 74
},
{
"id": "jvasp-107538",
"created_at": "2022-09-04T14:36:58.625823Z",
"updated_at": "2022-09-04T14:36:58.625839Z",
"structure_string": "Nd1 Si2 Pt2\n1.0\n4.012153 -0.013630 -4.216694\n-0.650830 3.959037 -4.216694\n0.011612 0.013630 5.820459\nNd Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750001 0.500001 Si\n0.749999 0.250000 0.500000 Si\n0.637934 0.637934 0.000001 Pt\n0.362066 0.362066 0.000001 Pt\n",
"nsites": 5,
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"Pt"
],
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"density": 10.56035367121842,
"density_atomic": 0.053841840751258065,
"volume": 92.86458134110451,
"volume_molar": 11.184871609092019,
"formula_full": "Nd1 Si2 Pt2",
"formula_reduced": "Nd(SiPt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.6007782999999995,
"spacegroup": 139
},
{
"id": "jvasp-107537",
"created_at": "2022-09-04T14:37:01.380085Z",
"updated_at": "2022-09-04T14:37:01.380102Z",
"structure_string": "Nb1 W1\n1.0\n2.799860 0.001989 0.000000\n-0.929858 2.640944 0.000000\n0.000000 -0.000000 4.607256\nNb W\n1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.499999 0.500000 W\n",
"nsites": 2,
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"elements": [
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],
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"density": 13.486044225641612,
"density_atomic": 0.05869262438082486,
"volume": 34.07583186301359,
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"formula_full": "Nb1 W1",
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"formula_anonymous": "AB",
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"spacegroup": 65
},
{
"id": "jvasp-107536",
"created_at": "2022-09-04T14:36:58.080485Z",
"updated_at": "2022-09-04T14:36:58.080505Z",
"structure_string": "Nd2 Sb1 O2\n1.0\n3.834657 -0.011631 -6.352763\n-0.307173 3.822351 -6.352763\n0.010766 0.011631 7.420382\nNd Sb O\n2 1 2\ndirect\n0.662523 0.662522 0.000001 Nd\n0.337478 0.337478 0.000001 Nd\n0.000000 0.000000 0.000000 Sb\n0.750001 0.250000 0.500001 O\n0.250001 0.750000 0.500001 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.718443800950388,
"density_atomic": 0.045743440335777735,
"volume": 109.3052897486004,
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"formula_full": "Nd2 Sb1 O2",
"formula_reduced": "Nd2SbO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-107535",
"created_at": "2022-09-04T14:36:57.837908Z",
"updated_at": "2022-09-04T14:36:57.837937Z",
"structure_string": "Nd2 Mn2 Cu1 Si3\n1.0\n9.169766 0.017637 0.000000\n-8.251549 3.999607 0.000000\n-0.000000 -0.000000 3.972098\nNd Mn Cu Si\n2 2 1 3\ndirect\n0.899784 0.100218 -0.000000 Nd\n0.102283 0.897719 0.500000 Nd\n0.251413 0.748588 -0.000000 Mn\n0.752552 0.247450 0.500000 Mn\n0.668273 0.331729 -0.000000 Cu\n0.537382 0.462619 -0.000000 Si\n0.463711 0.536291 0.500000 Si\n0.324611 0.675391 0.500000 Si\n",
"nsites": 8,
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],
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"density": 6.20091241434529,
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"volume": 146.25659206415253,
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"formula_full": "Nd2 Mn2 Cu1 Si3",
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"formula_anonymous": "AB2C2D3",
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{
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"created_at": "2022-09-04T14:36:57.117113Z",
"updated_at": "2022-09-04T14:36:57.117129Z",
"structure_string": "Nd2 Fe1 Si2 Ru1\n1.0\n4.147271 -0.000000 0.000000\n0.000000 4.147271 0.000000\n-0.000000 0.000000 6.903996\nNd Fe Si Ru\n2 1 2 1\ndirect\n0.500000 0.000000 0.320970 Nd\n-0.000000 0.500000 0.679031 Nd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.826794 Si\n-0.000000 0.500000 0.173206 Si\n0.500000 0.500000 -0.000000 Ru\n",
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"volume": 118.74774218490568,
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},
{
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"created_at": "2022-09-04T14:36:57.293960Z",
"updated_at": "2022-09-04T14:36:57.293996Z",
"structure_string": "Pb4 Se3 S1\n1.0\n4.350927 -0.000000 0.000000\n0.000000 4.350927 0.000000\n0.000000 -0.000000 12.298717\nPb Se S\n4 3 1\ndirect\n0.000000 0.000000 0.255076 Pb\n0.500000 0.500000 -0.000000 Pb\n0.000000 0.000000 0.744925 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 0.251149 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.748852 Se\n0.000000 0.000000 0.500000 S\n",
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"volume": 232.82167092387752,
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"formula_full": "Pb4 Se3 S1",
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}
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}