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{
"id": "mp-19990",
"created_at": "2022-09-04T14:42:47.697664Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n4.112467 0.000000 0.000000\n0.000000 4.112467 0.000000\n0.000000 0.000000 5.035613\nBa Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"spacegroup": 221
},
{
"id": "mp-1223224",
"created_at": "2022-09-04T14:39:20.214839Z",
"structure_string": "La1 Si2 Pt2\n1.0\n-2.172379 2.172379 5.029127\n2.172379 -2.172379 5.029127\n2.172379 2.172379 -5.029127\nLa Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.637369 0.637369 0.000000 Pt\n0.362631 0.362631 0.000000 Pt\n",
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"volume": 94.93443850220231,
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"formula_full": "La1 Si2 Pt2",
"formula_reduced": "La(SiPt)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:34:29.486000Z",
"spacegroup": 139
},
{
"id": "mp-1111511",
"created_at": "2022-09-04T14:41:25.775890Z",
"structure_string": "Na2 Cu1 Au1 Cl6\n1.0\n0.000000 4.945630 4.945630\n4.945630 0.000000 4.945630\n4.945630 4.945630 0.000000\nNa Cu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742546 0.257454 0.257454 Cl\n0.257454 0.257454 0.742546 Cl\n0.257454 0.742546 0.742546 Cl\n0.257454 0.742546 0.257454 Cl\n0.742546 0.257454 0.742546 Cl\n0.742546 0.742546 0.257454 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Au-Cl-Cu-Na",
"density": 3.563669119483666,
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"volume": 241.93286146102315,
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"formula_full": "Na2 Cu1 Au1 Cl6",
"formula_reduced": "Na2CuAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.08021155,
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"updated_at": "2021-11-28T01:35:22.155000Z",
"spacegroup": 225
},
{
"id": "mp-31348",
"created_at": "2022-09-04T14:39:21.889471Z",
"structure_string": "Sc4 In2\n1.0\n2.529231 -4.380756 0.000000\n2.529231 4.380756 0.000000\n0.000000 0.000000 6.299803\nSc In\n4 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
"nsites": 6,
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"elements": [
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"volume": 139.60292737292542,
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"formula_full": "Sc4 In2",
"formula_reduced": "Sc2In",
"formula_anonymous": "AB2",
"energy": -33.07929237,
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"updated_at": "2021-11-28T01:34:32.685000Z",
"spacegroup": 194
},
{
"id": "mp-542537",
"created_at": "2022-09-04T14:40:14.395198Z",
"structure_string": "Sr2 In4 Rh2\n1.0\n2.213421 -5.517097 0.000000\n2.213421 5.517097 0.000000\n0.000000 0.000000 8.089332\nSr In Rh\n2 4 2\ndirect\n0.940470 0.059530 0.750000 Sr\n0.059530 0.940470 0.250000 Sr\n0.654780 0.345220 0.946178 In\n0.345220 0.654780 0.053822 In\n0.345220 0.654780 0.446178 In\n0.654780 0.345220 0.553822 In\n0.218230 0.781770 0.750000 Rh\n0.781770 0.218230 0.250000 Rh\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "In-Rh-Sr",
"density": 7.0628185122417895,
"density_atomic": 0.04049232236437887,
"volume": 197.56831747041525,
"volume_molar": 14.872302719040096,
"formula_full": "Sr2 In4 Rh2",
"formula_reduced": "SrIn2Rh",
"formula_anonymous": "ABC2",
"energy": -33.07912771,
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"updated_at": "2021-11-28T01:34:51.606000Z",
"spacegroup": 63
},
{
"id": "mp-1147579",
"created_at": "2022-09-04T14:45:12.694191Z",
"structure_string": "Sr2 Cu1 S2 Cl2\n1.0\n-2.304610 2.304610 8.038071\n2.304610 -2.304610 8.038071\n2.304610 2.304610 -8.038071\nSr Cu S Cl\n2 1 2 2\ndirect\n0.374905 0.374905 0.000000 Sr\n0.625095 0.625095 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.189986 0.189986 0.000000 Cl\n0.810014 0.810014 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-Cu-S-Sr",
"density": 3.635023650300665,
"density_atomic": 0.040991265540613414,
"volume": 170.76808699805878,
"volume_molar": 14.691277960260512,
"formula_full": "Sr2 Cu1 S2 Cl2",
"formula_reduced": "Sr2Cu(SCl)2",
"formula_anonymous": "AB2C2D2",
"energy": -33.0780085,
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"updated_at": "2021-11-28T01:36:54.953000Z",
"spacegroup": 139
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{
"id": "mp-1112952",
"created_at": "2022-09-04T14:40:34.761496Z",
"structure_string": "Cs3 Sb1 Br6\n1.0\n0.000000 6.230334 6.230334\n6.230334 0.000000 6.230334\n6.230334 6.230334 0.000000\nCs Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.773751 0.226249 0.226249 Br\n0.226249 0.226249 0.773751 Br\n0.226249 0.773751 0.773751 Br\n0.226249 0.773751 0.226249 Br\n0.773751 0.226249 0.773751 Br\n0.773751 0.773751 0.226249 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density": 3.4327473215896243,
"density_atomic": 0.02067454767210028,
"volume": 483.68651922163787,
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"formula_full": "Cs3 Sb1 Br6",
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"formula_anonymous": "AB3C6",
"energy": -33.07693791,
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"updated_at": "2021-11-28T01:34:51.545000Z",
"spacegroup": 225
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{
"id": "mp-21426",
"created_at": "2022-09-04T14:45:14.417962Z",
"structure_string": "Dy1 Fe2 Ge2\n1.0\n-1.988559 1.988559 5.088755\n1.988559 -1.988559 5.088755\n1.988559 1.988559 -5.088755\nDy Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.627802 0.627802 0.000000 Ge\n0.372198 0.372198 0.000000 Ge\n",
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"density": 8.65369348275188,
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"formula_full": "Dy1 Fe2 Ge2",
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"energy": -33.07682046,
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{
"id": "mp-866059",
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"structure_string": "Gd1 Mg1 Rh2\n1.0\n0.000000 3.305499 3.305499\n3.305499 0.000000 3.305499\n3.305499 3.305499 0.000000\nGd Mg Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
"id": "mp-1027904",
"created_at": "2022-09-04T14:41:18.754620Z",
"structure_string": "Hf1 Mg14 Zn1\n1.0\n6.362728 0.000000 -0.000000\n-3.181364 5.510283 0.000000\n-0.000000 0.000000 10.080928\nHf Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.164559 0.832279 0.125000 Mg\n0.173201 0.836600 0.625000 Mg\n0.667721 0.335441 0.125000 Mg\n0.663400 0.326799 0.625000 Mg\n0.667721 0.832279 0.125000 Mg\n0.663400 0.836600 0.625000 Mg\n0.328335 0.171665 0.372478 Mg\n0.328335 0.171665 0.877522 Mg\n0.328335 0.656670 0.372478 Mg\n0.328335 0.656670 0.877522 Mg\n0.843330 0.171665 0.372478 Mg\n0.843330 0.171665 0.877522 Mg\n0.833333 0.666667 0.378636 Mg\n0.833333 0.666667 0.871364 Mg\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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"density": 2.7445416699948932,
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"volume": 353.44168995563484,
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"formula_full": "Hf1 Mg14 Zn1",
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{
"id": "mp-1077182",
"created_at": "2022-09-04T14:48:24.898840Z",
"structure_string": "Nd2 Si2 Ge2\n1.0\n-2.066908 2.075443 7.679629\n2.066908 -2.075443 7.679629\n2.066908 2.075443 -7.679629\nNd Si Ge\n2 2 2\ndirect\n0.629484 0.379484 0.250000 Nd\n0.370516 0.620516 0.750000 Nd\n0.213531 0.963531 0.250000 Si\n0.786469 0.036469 0.750000 Si\n0.049549 0.799549 0.250000 Ge\n0.950451 0.200451 0.750000 Ge\n",
"nsites": 6,
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"density": 6.173840072505823,
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"volume": 131.77474603168116,
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"formula_full": "Nd2 Si2 Ge2",
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"updated_at": "2021-11-28T01:39:37.647000Z",
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]
}