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{
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{
"id": "mp-1039659",
"created_at": "2022-09-04T14:45:59.085650Z",
"structure_string": "Ce2 Mg4\n1.0\n1.589629 6.396817 0.000000\n-1.589629 6.396817 0.000000\n0.000000 2.475360 7.469002\nCe Mg\n2 4\ndirect\n0.597148 0.597148 0.306503 Ce\n0.958429 0.958429 0.581193 Ce\n0.995915 0.995915 0.997264 Mg\n0.329856 0.329856 0.323798 Mg\n0.673985 0.673985 0.678105 Mg\n0.278001 0.278001 0.946469 Mg\n",
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{
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"structure_string": "Pr2 Zn1 Sb3\n1.0\n9.486870 0.000000 0.000000\n0.000000 9.486870 0.000000\n0.000000 0.000000 41.142718\nPr Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242785 Pr\n0.500000 0.500000 0.757215 Pr\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.690792 Sb\n0.500000 0.500000 0.309208 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
"id": "mp-1219137",
"created_at": "2022-09-04T14:46:55.967256Z",
"structure_string": "Sm2 Ga3 Cu1\n1.0\n3.737199 0.000000 0.000000\n0.000000 4.417690 0.000000\n0.000000 0.000000 7.643910\nSm Ga Cu\n2 3 1\ndirect\n0.000000 0.500000 0.002486 Sm\n0.000000 0.000000 0.497552 Sm\n0.500000 0.000000 0.835810 Ga\n0.500000 0.000000 0.174566 Ga\n0.500000 0.500000 0.658300 Ga\n0.500000 0.500000 0.331286 Cu\n",
"nsites": 6,
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"Cu"
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"density": 7.545295766658501,
"density_atomic": 0.04754383656214109,
"volume": 126.19932327417112,
"volume_molar": 12.666501476230042,
"formula_full": "Sm2 Ga3 Cu1",
"formula_reduced": "Sm2Ga3Cu",
"formula_anonymous": "AB2C3",
"energy": -26.11778856,
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"updated_at": "2021-11-28T01:37:47.779000Z",
"spacegroup": 25
},
{
"id": "mp-11266",
"created_at": "2022-09-04T14:47:01.096313Z",
"structure_string": "Ba2 Cd4\n1.0\n-2.663319 4.236959 4.398770\n2.663319 -4.236959 4.398770\n2.663319 4.236959 -4.398770\nBa Cd\n2 4\ndirect\n0.202814 0.452814 0.750000 Ba\n0.797186 0.547186 0.250000 Ba\n0.225916 0.164624 0.061292 Cd\n0.774084 0.835376 0.938708 Cd\n0.603332 0.164624 0.438708 Cd\n0.396668 0.835376 0.561292 Cd\n",
"nsites": 6,
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"density": 6.057559502827255,
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"volume": 198.54945284464753,
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"formula_full": "Ba2 Cd4",
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"formula_anonymous": "AB2",
"energy": -9.53554956,
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"updated_at": "2021-11-28T01:37:49.947000Z",
"spacegroup": 74
},
{
"id": "mp-1094656",
"created_at": "2022-09-04T14:47:05.408793Z",
"structure_string": "Mg4 Ga2\n1.0\n2.719795 -4.710824 0.000000\n2.719795 4.710824 0.000000\n0.000000 0.000000 4.857629\nMg Ga\n4 2\ndirect\n0.341333 0.000000 0.000000 Mg\n0.658667 0.658667 0.000000 Mg\n0.000000 0.341333 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 6,
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"density": 3.1571671822166634,
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"formula_full": "Mg4 Ga2",
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"formula_anonymous": "AB2",
"energy": -12.850867399999998,
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"spacegroup": 189
},
{
"id": "mp-10065",
"created_at": "2022-09-04T14:46:56.524276Z",
"structure_string": "U1 Fe3 B2\n1.0\n2.559269 -4.432784 0.000000\n2.559269 4.432784 0.000000\n0.000000 0.000000 2.832847\nU Fe B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 6,
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"B"
],
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"density": 11.036221202955767,
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"volume": 64.27552322583821,
"volume_molar": 6.4512708048107825,
"formula_full": "U1 Fe3 B2",
"formula_reduced": "UFe3B2",
"formula_anonymous": "AB2C3",
"energy": -52.59400672,
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"updated_at": "2021-11-28T01:37:49.768000Z",
"spacegroup": 191
},
{
"id": "mp-1216078",
"created_at": "2022-09-04T14:47:01.292655Z",
"structure_string": "Y2 Cu3 Si1\n1.0\n0.000000 0.000000 -3.651662\n-2.082246 -3.601158 0.000000\n-6.395320 3.687018 0.000000\nY Cu Si\n2 3 1\ndirect\n0.000000 0.000102 0.998104 Y\n0.000000 0.499754 0.500856 Y\n0.500000 0.499811 0.837785 Cu\n0.500000 0.500087 0.174416 Cu\n0.500000 0.000282 0.658022 Cu\n0.500000 0.999764 0.330816 Si\n",
"nsites": 6,
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"density": 5.872067703822816,
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"volume": 112.13463878377527,
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"formula_full": "Y2 Cu3 Si1",
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"formula_anonymous": "AB2C3",
"energy": -33.13338403,
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"updated_at": "2021-11-28T01:37:51.363000Z",
"spacegroup": 25
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{
"id": "mp-30530",
"created_at": "2022-09-04T14:47:00.838147Z",
"structure_string": "Tl1 Cl1 O4\n1.0\n0.000000 3.892824 3.892824\n3.892824 0.000000 3.892824\n3.892824 3.892824 0.000000\nTl Cl O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cl\n0.108797 0.108797 0.673609 O\n0.108797 0.673609 0.108797 O\n0.108797 0.108797 0.108797 O\n0.673609 0.108797 0.108797 O\n",
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"Cl",
"O"
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"density": 4.276229672620257,
"density_atomic": 0.05085421413378942,
"volume": 117.98432248338251,
"volume_molar": 11.841969957802704,
"formula_full": "Tl1 Cl1 O4",
"formula_reduced": "TlClO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:46.124000Z",
"spacegroup": 216
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{
"id": "mp-1018705",
"created_at": "2022-09-04T14:47:05.389422Z",
"structure_string": "Gd2 Cu2 Pb2\n1.0\n2.325439 -4.027779 0.000000\n2.325439 4.027779 0.000000\n0.000000 0.000000 7.498245\nGd Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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"updated_at": "2021-11-28T01:37:57.800000Z",
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{
"id": "mp-1186686",
"created_at": "2022-09-04T14:47:00.841488Z",
"structure_string": "Pr4 Mg2\n1.0\n1.904502 6.908499 0.000000\n-1.904502 6.908499 0.000000\n0.000000 2.094843 7.355463\nPr Mg\n4 2\ndirect\n0.848079 0.848079 0.570265 Pr\n0.151921 0.151921 0.429735 Pr\n0.837505 0.837505 0.085713 Pr\n0.162495 0.162495 0.914287 Pr\n0.496991 0.496991 0.763671 Mg\n0.503009 0.503009 0.236329 Mg\n",
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{
"id": "mp-8677",
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"structure_string": "Zr1 Ti1 Te4\n1.0\n3.882232 0.000000 0.000000\n0.000000 6.702668 0.000000\n0.000000 0.015423 6.942830\nZr Ti Te\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.844051 0.250380 Te\n0.500000 0.155949 0.749620 Te\n0.000000 0.322715 0.259440 Te\n0.000000 0.677285 0.740560 Te\n",
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{
"id": "mp-1072208",
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"structure_string": "Dy2 O2 F2\n1.0\n6.465904 -1.910681 0.000000\n6.465904 1.910681 0.000000\n5.901296 0.000000 3.260877\nDy O F\n2 2 2\ndirect\n0.259143 0.259143 0.259143 Dy\n0.740857 0.740857 0.740857 Dy\n0.378096 0.378096 0.378096 O\n0.621904 0.621904 0.621904 O\n0.129968 0.129968 0.129968 F\n0.870032 0.870032 0.870032 F\n",
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"volume": 80.57157448944925,
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"formula_full": "Dy2 O2 F2",
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"formula_anonymous": "ABC",
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]
}