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{
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{
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{
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{
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"structure_string": "Nd4 As4 O8\n1.0\n-3.305170 3.305170 6.001467\n3.305170 -3.305170 6.001467\n3.305170 3.305170 -6.001467\nNd As O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.375000 0.625000 0.250000 Nd\n0.375000 0.125000 0.750000 Nd\n0.375000 0.125000 0.250000 As\n0.875000 0.125000 0.750000 As\n0.875000 0.125000 0.250000 As\n0.875000 0.625000 0.750000 As\n0.171878 0.416204 0.244327 O\n0.171878 0.927551 0.755673 O\n0.166204 0.421878 0.744327 O\n0.578122 0.833796 0.255673 O\n0.677551 0.421878 0.255673 O\n0.578122 0.322449 0.744327 O\n0.583796 0.828122 0.755673 O\n0.072449 0.828122 0.244327 O\n",
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{
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"structure_string": "Ce2 Th2 O7\n1.0\n3.950864 0.000000 0.000000\n0.000000 3.950864 0.000000\n0.000000 0.000000 11.195017\nCe Th O\n2 2 7\ndirect\n0.500000 0.000000 0.867472 Ce\n0.000000 0.500000 0.132528 Ce\n0.500000 0.000000 0.373816 Th\n0.000000 0.500000 0.626184 Th\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.239469 O\n0.500000 0.500000 0.255531 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.744469 O\n0.000000 0.000000 0.760531 O\n",
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{
"id": "mp-20697",
"created_at": "2022-09-04T14:42:44.469311Z",
"structure_string": "Zr4 Ni4 Sb4\n1.0\n4.194038 0.000000 0.000000\n0.000000 6.777453 0.000000\n0.000000 0.000000 7.646726\nZr Ni Sb\n4 4 4\ndirect\n0.750000 0.998253 0.805076 Zr\n0.250000 0.001747 0.194924 Zr\n0.750000 0.498253 0.694924 Zr\n0.250000 0.501747 0.305076 Zr\n0.250000 0.678540 0.914274 Ni\n0.750000 0.321460 0.085726 Ni\n0.250000 0.178540 0.585726 Ni\n0.750000 0.821460 0.414274 Ni\n0.250000 0.790235 0.594008 Sb\n0.750000 0.209765 0.405992 Sb\n0.250000 0.290235 0.905992 Sb\n0.750000 0.709765 0.094008 Sb\n",
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{
"id": "mp-1215814",
"created_at": "2022-09-04T14:42:44.470843Z",
"structure_string": "Yb2 Cu6 S6\n1.0\n6.733029 -3.274832 0.000000\n6.733029 3.274832 0.000000\n5.140206 0.000000 5.443941\nYb Cu S\n2 6 6\ndirect\n0.666542 0.666542 0.666542 Yb\n0.333458 0.333458 0.333458 Yb\n0.877716 0.541042 0.215580 Cu\n0.541042 0.215580 0.877716 Cu\n0.215580 0.877716 0.541042 Cu\n0.784420 0.122284 0.458958 Cu\n0.458958 0.784420 0.122284 Cu\n0.122284 0.458958 0.784420 Cu\n0.086421 0.755809 0.418954 S\n0.418954 0.086421 0.755809 S\n0.755809 0.418954 0.086421 S\n0.244191 0.581046 0.913579 S\n0.581046 0.913579 0.244191 S\n0.913579 0.244191 0.581046 S\n",
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{
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{
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{
"id": "mp-1245258",
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"structure_string": "Ga50 N50\n1.0\n12.018042 0.183399 0.069219\n0.189924 10.943930 -0.050337\n0.053464 -0.061203 11.379915\nGa N\n50 50\ndirect\n0.739377 0.754849 0.546001 Ga\n0.347288 0.335104 0.275411 Ga\n0.926158 0.332744 0.776234 Ga\n0.671300 0.626714 0.326921 Ga\n0.517137 0.288055 0.097383 Ga\n0.570608 0.751970 0.725112 Ga\n0.622121 0.992584 0.923509 Ga\n0.075289 0.584598 0.559825 Ga\n0.752655 0.231735 0.181524 Ga\n0.988821 0.536598 0.980761 Ga\n0.828320 0.759811 0.936454 Ga\n0.083647 0.841997 0.039980 Ga\n0.621614 0.524189 0.581477 Ga\n0.722689 0.278401 0.910270 Ga\n0.081188 0.412074 0.413177 Ga\n0.407780 0.654014 0.876917 Ga\n0.743920 0.083781 0.347108 Ga\n0.723648 0.508458 0.051257 Ga\n0.917026 0.595240 0.199067 Ga\n0.900258 0.058045 0.874101 Ga\n0.975791 0.025370 0.322761 Ga\n0.448427 0.557852 0.094813 Ga\n0.896361 0.362063 0.263811 Ga\n0.367359 0.743572 0.223948 Ga\n0.424196 0.572648 0.646520 Ga\n0.458712 0.156805 0.362794 Ga\n0.217520 0.068563 0.253559 Ga\n0.269053 0.545630 0.394179 Ga\n0.950110 0.785651 0.602423 Ga\n0.699630 0.130651 0.675056 Ga\n0.128585 0.377329 0.191437 Ga\n0.485019 0.726319 0.439168 Ga\n0.272938 0.863803 0.799079 Ga\n0.189006 0.638592 0.844995 Ga\n0.515189 0.935114 0.260540 Ga\n0.133783 0.091589 0.931572 Ga\n0.563330 0.000647 0.551685 Ga\n0.623391 0.777400 0.134167 Ga\n0.246834 0.788213 0.580521 Ga\n0.103278 0.781104 0.334991 Ga\n0.827471 0.933044 0.107951 Ga\n0.826287 0.794934 0.343198 Ga\n0.170208 0.147294 0.472027 Ga\n0.142771 0.331195 0.695336 Ga\n0.355462 0.892770 0.040835 Ga\n0.206658 0.577104 0.130772 Ga\n0.925784 0.229787 0.552296 Ga\n0.330305 0.936019 0.453813 Ga\n0.872978 0.540135 0.462729 Ga\n0.815897 0.584079 0.790270 Ga\n0.615640 0.349000 0.340675 N\n0.082636 0.555135 0.740776 N\n0.720634 0.367435 0.581188 N\n0.082219 0.283506 0.531006 N\n0.098037 0.761750 0.516966 N\n0.112477 0.658429 0.004234 N\n0.991102 0.439048 0.126462 N\n0.702325 0.642761 0.681171 N\n0.403264 0.096016 0.527540 N\n0.533047 0.407585 0.868219 N\n0.807501 0.518734 0.304006 N\n0.601023 0.607004 0.105940 N\n0.351088 0.093175 0.794378 N\n0.706868 0.869743 0.019539 N\n0.421811 0.850767 0.882862 N\n0.442868 0.111013 0.789772 N\n0.526485 0.089596 0.039115 N\n0.807966 0.974444 0.652178 N\n0.224183 0.239179 0.215338 N\n0.849148 0.616125 0.044551 N\n0.263349 0.371872 0.936015 N\n0.301295 0.282747 0.966458 N\n0.373631 0.350142 0.570768 N\n0.964425 0.719980 0.294744 N\n0.087389 0.989352 0.708971 N\n0.226928 0.678146 0.278326 N\n0.576271 0.819640 0.562890 N\n0.591022 0.040656 0.380537 N\n0.077807 0.045488 0.626390 N\n0.005837 0.161829 0.102823 N\n0.873421 0.942680 0.725098 N\n0.934380 0.894763 0.987282 N\n0.306886 0.121325 0.569034 N\n0.883761 0.118700 0.431610 N\n0.363137 0.010715 0.306763 N\n0.101607 0.943005 0.240138 N\n0.489360 0.378106 0.785648 N\n0.915781 0.162450 0.066516 N\n0.988076 0.512884 0.799068 N\n0.721948 0.114069 0.853987 N\n0.835765 0.954087 0.269331 N\n0.566731 0.437286 0.324502 N\n0.813489 0.378536 0.537773 N\n0.207976 0.923429 0.959726 N\n0.680981 0.335191 0.064949 N\n0.345277 0.646589 0.518725 N\n0.527013 0.878421 0.839262 N\n0.472789 0.015022 0.100676 N\n0.459349 0.315634 0.541803 N\n0.792247 0.411451 0.844279 N\n",
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{
"id": "mp-1216224",
"created_at": "2022-09-04T14:42:45.163281Z",
"structure_string": "Y3 Mn2 Sb3 O14\n1.0\n5.128930 -5.128933 0.156465\n-5.128916 -0.156452 5.128910\n-0.156446 -5.128913 -5.128903\nY Mn Sb O\n3 2 3 14\ndirect\n0.999994 0.499997 0.000003 Y\n0.500006 0.000003 0.000000 Y\n0.499996 0.499997 0.500000 Y\n0.499989 0.500020 0.999986 Mn\n0.000023 0.000017 0.500006 Mn\n0.499998 0.999999 0.500000 Sb\n0.000001 0.499997 0.500002 Sb\n0.000000 0.999999 0.999999 Sb\n0.619138 0.380862 0.119144 O\n0.380860 0.619137 0.880858 O\n0.083415 0.322213 0.177788 O\n0.677786 0.916583 0.177786 O\n0.677788 0.322212 0.583416 O\n0.916584 0.677784 0.822212 O\n0.322214 0.083413 0.822215 O\n0.322214 0.677786 0.416585 O\n0.641326 0.903004 0.596991 O\n0.096993 0.358669 0.596991 O\n0.096991 0.903003 0.141327 O\n0.358671 0.096991 0.403010 O\n0.903008 0.641326 0.403010 O\n0.903006 0.096990 0.858671 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Y",
"density": 5.683734785853146,
"density_atomic": 0.07796341449914715,
"volume": 282.1836388430712,
"volume_molar": 7.724316333099901,
"formula_full": "Y3 Mn2 Sb3 O14",
"formula_reduced": "Y3Mn2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -179.28138311,
"energy_per_atom": -8.149153777727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.32738311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.902000Z",
"spacegroup": 166
},
{
"id": "mp-1226073",
"created_at": "2022-09-04T14:42:45.633247Z",
"structure_string": "Co5 Sn2 Sb2\n1.0\n-2.075110 -3.593882 0.000000\n-4.150220 0.000000 0.000000\n0.000000 0.000000 -9.889611\nCo Sn Sb\n5 2 2\ndirect\n0.000005 0.999997 0.254496 Co\n0.000011 0.999994 0.751423 Co\n0.000005 0.999997 0.995504 Co\n0.000011 0.999994 0.498577 Co\n0.333371 0.333315 0.125000 Co\n0.666659 0.666671 0.125000 Sn\n0.666686 0.666657 0.625000 Sn\n0.333326 0.333337 0.385465 Sb\n0.333326 0.333337 0.864535 Sb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Co",
"Sn",
"Sb"
],
"chemical_system": "Co-Sb-Sn",
"density": 8.731243531765767,
"density_atomic": 0.061013841233847385,
"volume": 147.50751334448447,
"volume_molar": 9.870122316867377,
"formula_full": "Co5 Sn2 Sb2",
"formula_reduced": "Co5(SnSb)2",
"formula_anonymous": "A2B2C5",
"energy": -52.35777621,
"energy_per_atom": -5.81753069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.97377621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2555583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.748000Z",
"spacegroup": 187
}
]
}