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{
"id": "jvasp-104708",
"created_at": "2022-09-04T14:36:58.121951Z",
"updated_at": "2022-09-04T14:36:58.121983Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n3.745922 -0.058048 -4.747929\n-0.496329 3.713349 -4.747929\n0.051605 0.058048 6.047487\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500000 Fe\n0.626976 0.626976 -0.000001 Ge\n0.373023 0.373023 -0.000000 Ge\n",
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{
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"structure_string": "Ho2 Si2 Os4 C2\n1.0\n5.915881 -0.007880 0.000000\n-4.657969 3.647058 0.000000\n-0.000000 0.000000 7.116080\nHo Si Os C\n2 2 4 2\ndirect\n0.547339 0.452661 0.250000 Ho\n0.452661 0.547340 0.750000 Ho\n0.268955 0.731046 0.250000 Si\n0.731045 0.268955 0.750000 Si\n0.835335 0.164665 0.056960 Os\n0.164665 0.835336 0.943040 Os\n0.164665 0.835336 0.556960 Os\n0.835335 0.164665 0.443040 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"formula_full": "Ho2 Si2 Os4 C2",
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{
"id": "jvasp-105458",
"created_at": "2022-09-04T14:36:58.529703Z",
"updated_at": "2022-09-04T14:36:58.529725Z",
"structure_string": "La1 Zn1 Ag1 As2\n1.0\n4.369068 0.000000 0.000000\n-2.184534 3.783724 0.000000\n-0.000000 -0.000000 7.010265\nLa Zn Ag As\n1 1 1 2\ndirect\n0.333334 0.666666 0.987299 La\n0.000000 0.000000 0.376288 Zn\n0.666667 0.333333 0.638575 Ag\n0.666667 0.333333 0.247931 As\n0.000000 0.000000 0.749908 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.62022426585025,
"density_atomic": 0.043144686254792786,
"volume": 115.88912642619039,
"volume_molar": 13.958012637839087,
"formula_full": "La1 Zn1 Ag1 As2",
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"spacegroup": 156
},
{
"id": "jvasp-100768",
"created_at": "2022-09-04T14:36:42.909384Z",
"updated_at": "2022-09-04T14:36:42.909409Z",
"structure_string": "Ho2 Re4 Si2 C2\n1.0\n5.821702 -0.009145 0.000000\n-4.487198 3.709091 0.000000\n-0.000000 -0.000000 7.286937\nHo Re Si C\n2 4 2 2\ndirect\n0.542302 0.457696 0.250000 Ho\n0.457696 0.542302 0.750000 Ho\n0.827089 0.172908 0.060641 Re\n0.172909 0.827090 0.939359 Re\n0.172909 0.827090 0.560642 Re\n0.827089 0.172908 0.439359 Re\n0.265201 0.734798 0.250000 Si\n0.734797 0.265200 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Ho-Re-Si",
"density": 12.210964992869012,
"density_atomic": 0.06367422053088871,
"volume": 157.04942937069714,
"volume_molar": 9.457737699480164,
"formula_full": "Ho2 Re4 Si2 C2",
"formula_reduced": "HoRe2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-103728",
"created_at": "2022-09-04T14:36:43.346323Z",
"updated_at": "2022-09-04T14:36:43.346344Z",
"structure_string": "Ba1 Bi1 Cl1 O2\n1.0\n3.852805 -0.060044 -6.120099\n-0.371508 3.835322 -6.120099\n0.055368 0.060044 7.231642\nBa Bi Cl O\n1 1 1 2\ndirect\n0.864763 0.864763 0.000001 Ba\n0.166736 0.166736 0.000000 Bi\n0.488068 0.488068 0.000000 Cl\n0.740217 0.240216 0.500001 O\n0.240216 0.740216 0.499999 O\n",
"nsites": 5,
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"elements": [
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"Bi",
"Cl",
"O"
],
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"density": 6.270477035882924,
"density_atomic": 0.04563245404027774,
"volume": 109.57113977667565,
"volume_molar": 13.197056539375513,
"formula_full": "Ba1 Bi1 Cl1 O2",
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"spacegroup": 107
},
{
"id": "jvasp-107272",
"created_at": "2022-09-04T14:36:58.274381Z",
"updated_at": "2022-09-04T14:36:58.274391Z",
"structure_string": "Y1 Cu1 Si2 Ni1\n1.0\n3.708121 -0.015223 -4.212725\n-0.539519 3.668694 -4.212725\n0.013203 0.015223 5.612223\nY Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.249999 0.749999 0.499998 Cu\n0.622321 0.622321 -0.000002 Si\n0.377678 0.377678 -0.000001 Si\n0.749999 0.250000 0.499998 Ni\n",
"nsites": 5,
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"Ni"
],
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"density": 5.7813357210732175,
"density_atomic": 0.06512140115902174,
"volume": 76.77967474610017,
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"formula_full": "Y1 Cu1 Si2 Ni1",
"formula_reduced": "YCuSi2Ni",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-106633",
"created_at": "2022-09-04T14:36:56.458797Z",
"updated_at": "2022-09-04T14:36:56.458817Z",
"structure_string": "Dy2 Si2 Os4 C2\n1.0\n5.913976 -0.003850 0.000000\n-4.648241 3.656362 0.000000\n0.000000 0.000000 7.125788\nDy Si Os C\n2 2 4 2\ndirect\n0.547632 0.452368 0.250000 Dy\n0.452369 0.547631 0.750000 Dy\n0.269191 0.730809 0.250000 Si\n0.730810 0.269191 0.750000 Si\n0.835122 0.164879 0.057263 Os\n0.164879 0.835121 0.942737 Os\n0.164879 0.835121 0.557263 Os\n0.835122 0.164879 0.442737 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Os",
"C"
],
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"density": 12.577300579214786,
"density_atomic": 0.06495280771822329,
"volume": 153.95793270988008,
"volume_molar": 9.271563418975061,
"formula_full": "Dy2 Si2 Os4 C2",
"formula_reduced": "DySiOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.689559020000001,
"spacegroup": 63
},
{
"id": "jvasp-12132",
"created_at": "2022-09-04T14:37:04.979469Z",
"updated_at": "2022-09-04T14:37:04.979495Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.985118 -0.000000 0.000000\n-0.000000 9.939904 0.000000\n0.000000 0.000000 12.891269\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.493849 0.762879 Mn\n0.750000 0.993849 0.737121 Mn\n0.250000 0.006151 0.262879 Mn\n0.250000 0.506150 0.237121 Mn\n0.250000 0.810182 0.964222 Sb\n0.750000 0.689817 0.464222 Sb\n0.250000 0.310182 0.535778 Sb\n0.750000 0.189818 0.035778 Sb\n0.750000 0.444791 0.381322 Se\n0.250000 0.055209 0.881322 Se\n0.250000 0.749018 0.322197 Se\n0.750000 0.944791 0.118678 Se\n0.750000 0.250981 0.677803 Se\n0.750000 0.750981 0.822197 Se\n0.250000 0.555208 0.618678 Se\n0.250000 0.249019 0.177803 Se\n0.250000 0.931470 0.610655 Br\n0.250000 0.431470 0.889345 Br\n0.750000 0.068530 0.389345 Br\n0.750000 0.568530 0.110655 Br\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 5.391848420955235,
"density_atomic": 0.03916615599876873,
"volume": 510.64495582943454,
"volume_molar": 15.375879011944185,
"formula_full": "Mn4 Sb4 Se8 Br4",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 62
},
{
"id": "jvasp-107356",
"created_at": "2022-09-04T14:36:57.881132Z",
"updated_at": "2022-09-04T14:36:57.881149Z",
"structure_string": "Ce1 Co1 Si2 Rh1\n1.0\n3.767434 -0.008326 -4.344162\n-0.531009 3.729834 -4.344162\n0.007241 0.008326 5.750239\nCe Co Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.749999 0.499999 Co\n0.625498 0.625497 -0.000001 Si\n0.374501 0.374500 -0.000001 Si\n0.749999 0.249999 0.499999 Rh\n",
"nsites": 5,
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"elements": [
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"Si",
"Rh"
],
"chemical_system": "Ce-Co-Rh-Si",
"density": 7.337270964862016,
"density_atomic": 0.06169074039762749,
"volume": 81.04944060927969,
"volume_molar": 9.76182279736685,
"formula_full": "Ce1 Co1 Si2 Rh1",
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"spacegroup": 119
},
{
"id": "jvasp-107528",
"created_at": "2022-09-04T14:36:57.156470Z",
"updated_at": "2022-09-04T14:36:57.156492Z",
"structure_string": "Rb1 Mn1 Cu1 S2\n1.0\n3.814921 -0.003908 -6.270920\n-0.303018 3.802870 -6.270920\n0.003612 0.003908 7.340167\nRb Mn Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.499999 Cu\n0.647341 0.647341 -0.000001 S\n0.352658 0.352658 -0.000000 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.173364923102268,
"density_atomic": 0.04687484715433401,
"volume": 106.66701447660516,
"volume_molar": 12.84727551254148,
"formula_full": "Rb1 Mn1 Cu1 S2",
"formula_reduced": "RbMnCuS2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-102601",
"created_at": "2022-09-04T14:37:08.994676Z",
"updated_at": "2022-09-04T14:37:08.994694Z",
"structure_string": "Tb2 Fe4 Si2 C2\n1.0\n5.551297 -0.009005 0.000000\n-4.272484 3.544412 0.000000\n-0.000000 -0.000000 6.720423\nTb Fe Si C\n2 4 2 2\ndirect\n0.551452 0.448549 0.250000 Tb\n0.448550 0.551451 0.750000 Tb\n0.834895 0.165107 0.062556 Fe\n0.165107 0.834893 0.937443 Fe\n0.165107 0.834893 0.562556 Fe\n0.834895 0.165107 0.437443 Fe\n0.271047 0.728954 0.250000 Si\n0.728955 0.271047 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07577304849862465,
"volume": 131.9730458011269,
"volume_molar": 7.947602583403131,
"formula_full": "Tb2 Fe4 Si2 C2",
"formula_reduced": "TbFe2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-103358",
"created_at": "2022-09-04T14:37:12.725262Z",
"updated_at": "2022-09-04T14:37:12.725282Z",
"structure_string": "Pb4 Br2 O2 F2\n1.0\n7.084853 0.032862 0.000000\n-4.690223 5.310181 -0.000000\n-0.000000 -0.000000 5.860352\nPb Br O F\n4 2 2 2\ndirect\n0.399671 0.600329 0.221049 Pb\n0.600329 0.399671 0.778950 Pb\n0.100329 0.899671 0.221049 Pb\n0.899670 0.100329 0.778950 Pb\n0.750000 0.250000 0.233882 Br\n0.250000 0.750000 0.766118 Br\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.750000 0.500000 F\n",
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],
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"volume": 221.38055105981493,
"volume_molar": 13.331848400085729,
"formula_full": "Pb4 Br2 O2 F2",
"formula_reduced": "Pb2BrOF",
"formula_anonymous": "ABCD2",
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"spacegroup": 67
}
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}