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{
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{
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"structure_string": "Y24 Ga16\n1.0\n-5.851383 5.851383 7.448543\n5.851383 -5.851383 7.448543\n5.851383 5.851383 -7.448543\nY Ga\n24 16\ndirect\n0.147732 0.647732 0.500000 Y\n0.647732 0.147732 0.500000 Y\n0.852268 0.352268 0.500000 Y\n0.352268 0.852268 0.500000 Y\n0.668620 0.168620 0.837241 Y\n0.331380 0.831380 0.162759 Y\n0.168620 0.331380 0.500000 Y\n0.831380 0.668620 0.500000 Y\n0.067142 0.931273 0.270923 Y\n0.660350 0.796219 0.729077 Y\n0.567142 0.296219 0.135869 Y\n0.160350 0.431273 0.864131 Y\n0.796219 0.067142 0.135869 Y\n0.931273 0.660350 0.864131 Y\n0.431273 0.567142 0.270923 Y\n0.296219 0.160350 0.729077 Y\n0.932858 0.068727 0.729077 Y\n0.339650 0.203781 0.270923 Y\n0.432858 0.703781 0.864131 Y\n0.839650 0.568727 0.135869 Y\n0.203781 0.932858 0.864131 Y\n0.068727 0.339650 0.135869 Y\n0.568727 0.432858 0.729077 Y\n0.703781 0.839650 0.270923 Y\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.116202 0.616202 0.732404 Ga\n0.883798 0.383798 0.267596 Ga\n0.616202 0.883798 0.500000 Ga\n0.383798 0.116202 0.500000 Ga\n0.878586 0.378586 0.856063 Ga\n0.522523 0.022523 0.143937 Ga\n0.378586 0.522523 0.500000 Ga\n0.022523 0.878586 0.500000 Ga\n0.121414 0.621414 0.143937 Ga\n0.477477 0.977477 0.856063 Ga\n0.621414 0.477477 0.500000 Ga\n0.977477 0.121414 0.500000 Ga\n",
"nsites": 40,
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"formula_full": "Y24 Ga16",
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},
{
"id": "mp-1222291",
"created_at": "2022-09-04T14:39:18.571923Z",
"structure_string": "Li1 Si1 Ag2\n1.0\n4.393057 0.000000 0.000000\n0.000000 4.393057 0.000000\n0.000000 0.000000 3.275656\nLi Si Ag\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n",
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"density": 6.586890100275008,
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"volume": 63.21672072326272,
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"formula_full": "Li1 Si1 Ag2",
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},
{
"id": "mp-13392",
"created_at": "2022-09-04T14:39:19.134110Z",
"structure_string": "Nd4 Cu4\n1.0\n4.556397 0.000000 0.000000\n0.000000 5.584954 0.000000\n0.000000 0.000000 7.405327\nNd Cu\n4 4\ndirect\n0.250000 0.374711 0.679810 Nd\n0.750000 0.625289 0.320190 Nd\n0.750000 0.874711 0.820190 Nd\n0.250000 0.125289 0.179810 Nd\n0.250000 0.882343 0.533206 Cu\n0.750000 0.117657 0.466794 Cu\n0.750000 0.382343 0.966794 Cu\n0.250000 0.617657 0.033206 Cu\n",
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"formula_full": "Nd4 Cu4",
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},
{
"id": "mp-703429",
"created_at": "2022-09-04T14:39:18.608665Z",
"structure_string": "Ba3 Y4 O9\n1.0\n8.750568 -3.080364 0.000000\n8.750568 3.080364 0.000000\n7.666222 0.000000 5.223995\nBa Y O\n3 4 9\ndirect\n0.408212 0.417836 0.419444 Ba\n0.843702 0.835465 0.828355 Ba\n0.998915 0.010750 0.998503 Ba\n0.697167 0.706106 0.694127 Y\n0.254502 0.270497 0.262817 Y\n0.144554 0.128900 0.135660 Y\n0.584297 0.570573 0.570363 Y\n0.419662 0.551746 0.953208 O\n0.952156 0.424476 0.548229 O\n0.553428 0.959214 0.414478 O\n0.292175 0.411793 0.884960 O\n0.886291 0.284360 0.420065 O\n0.415968 0.883071 0.285365 O\n0.420920 0.982478 0.847524 O\n0.990484 0.856896 0.410427 O\n0.851967 0.427086 0.979594 O\n",
"nsites": 16,
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"elements": [
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"density": 5.375042544212026,
"density_atomic": 0.056813160704949385,
"volume": 281.6248876399184,
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"formula_full": "Ba3 Y4 O9",
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},
{
"id": "mp-1038715",
"created_at": "2022-09-04T14:39:18.641840Z",
"structure_string": "Ce1 Mg1\n1.0\n1.557469 -2.697616 0.000000\n1.557469 2.697616 0.000000\n0.000000 0.000000 5.983921\nCe Mg\n1 1\ndirect\n0.000000 0.000000 0.500000 Ce\n0.666667 0.333333 0.000000 Mg\n",
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"density": 5.429889550817404,
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"volume": 50.282329191822626,
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"formula_full": "Ce1 Mg1",
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},
{
"id": "mp-1191567",
"created_at": "2022-09-04T14:39:14.253060Z",
"structure_string": "Na4 Ti2 H8 O10\n1.0\n3.057047 0.000000 0.000000\n-0.009415 4.222333 0.000000\n-0.949735 -0.872531 21.657085\nNa Ti H O\n4 2 8 10\ndirect\n0.525447 0.017762 0.579011 Na\n0.474553 0.982238 0.420989 Na\n0.474560 0.484592 0.921028 Na\n0.525440 0.515408 0.078972 Na\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.838139 0.496473 0.803169 H\n0.161861 0.503527 0.196831 H\n0.162173 0.964078 0.696190 H\n0.837827 0.035922 0.303810 H\n0.475948 0.188998 0.738106 H\n0.524052 0.811002 0.261894 H\n0.515359 0.694341 0.761822 H\n0.484641 0.305659 0.238178 H\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.518781 0.513465 0.559731 O\n0.481219 0.486535 0.440269 O\n0.481198 0.988456 0.940282 O\n0.518802 0.011544 0.059718 O\n0.531291 0.502515 0.787868 O\n0.468709 0.497485 0.212132 O\n0.467237 0.987418 0.711802 O\n0.532763 0.012582 0.288198 O\n",
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"formula_full": "Na4 Ti2 H8 O10",
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{
"id": "mp-1211956",
"created_at": "2022-09-04T14:39:14.254911Z",
"structure_string": "K8 Na16 Zn4 Sn8\n1.0\n10.044929 0.000000 0.000000\n0.000000 11.484170 0.000000\n0.000000 5.739801 10.185190\nK Na Zn Sn\n8 16 4 8\ndirect\n0.607898 0.703288 0.176685 K\n0.392102 0.296712 0.823315 K\n0.107898 0.796712 0.823315 K\n0.892102 0.203288 0.176685 K\n0.967136 0.816668 0.144867 K\n0.032864 0.183332 0.855133 K\n0.467136 0.683332 0.855133 K\n0.532864 0.316668 0.144867 K\n0.840338 0.576126 0.489816 Na\n0.159662 0.423874 0.510184 Na\n0.340338 0.923874 0.510184 Na\n0.659662 0.076126 0.489816 Na\n0.822489 0.572840 0.007186 Na\n0.177511 0.427160 0.992814 Na\n0.322489 0.927160 0.992814 Na\n0.677511 0.072840 0.007186 Na\n0.524580 0.622044 0.575952 Na\n0.475420 0.377956 0.424048 Na\n0.024580 0.877956 0.424048 Na\n0.975420 0.122044 0.575952 Na\n0.777803 0.761502 0.668023 Na\n0.222197 0.238498 0.331977 Na\n0.277803 0.738498 0.331977 Na\n0.722197 0.261502 0.668023 Na\n0.464678 0.987953 0.243465 Zn\n0.535322 0.012047 0.756535 Zn\n0.964678 0.512047 0.756535 Zn\n0.035322 0.487953 0.243465 Zn\n0.275619 0.576932 0.161500 Sn\n0.724381 0.423068 0.838500 Sn\n0.775619 0.923068 0.838500 Sn\n0.224381 0.076932 0.161500 Sn\n0.691682 0.885333 0.352129 Sn\n0.308318 0.114667 0.647871 Sn\n0.191682 0.614667 0.647871 Sn\n0.808318 0.385333 0.352129 Sn\n",
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"updated_at": "2021-11-28T01:34:37.302000Z",
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{
"id": "mp-14786",
"created_at": "2022-09-04T14:39:14.286466Z",
"structure_string": "Ba1 Cu8 As4\n1.0\n-5.259760 5.259760 1.978573\n5.259760 -5.259760 1.978573\n5.259760 5.259760 -1.978573\nBa Cu As\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.017889 0.625954 0.643843 Cu\n0.671771 0.214436 0.886207 Cu\n0.214436 0.328229 0.542665 Cu\n0.785564 0.671771 0.457335 Cu\n0.328229 0.785564 0.113793 Cu\n0.982111 0.374046 0.356157 Cu\n0.374046 0.017889 0.391935 Cu\n0.625954 0.982111 0.608065 Cu\n0.756741 0.429011 0.185752 As\n0.429011 0.243259 0.672271 As\n0.570989 0.756741 0.327729 As\n0.243259 0.570989 0.814248 As\n",
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{
"id": "mp-1226781",
"created_at": "2022-09-04T14:39:14.567646Z",
"structure_string": "Co2 H30 N12 Cl4 O4\n1.0\n5.438010 4.528733 -0.481448\n5.438010 -4.528733 -0.481448\n0.033246 0.000000 -11.177251\nCo H N Cl O\n2 30 12 4 4\ndirect\n0.714387 0.283980 0.250364 Co\n0.283980 0.714387 0.750364 Co\n0.865825 0.239449 0.028939 H\n0.759184 0.136388 0.473990 H\n0.136388 0.759184 0.973990 H\n0.239449 0.865825 0.528939 H\n0.039482 0.418489 0.282703 H\n0.577815 0.960725 0.221649 H\n0.960725 0.577815 0.721649 H\n0.418489 0.039482 0.782703 H\n0.916581 0.555643 0.175309 H\n0.439200 0.089888 0.326265 H\n0.089888 0.439200 0.826265 H\n0.555643 0.916581 0.675309 H\n0.845568 0.577300 0.317935 H\n0.421261 0.153933 0.181361 H\n0.153933 0.421261 0.681361 H\n0.577300 0.845568 0.817936 H\n0.726124 0.452591 0.033974 H\n0.545947 0.275184 0.466158 H\n0.275184 0.545947 0.966158 H\n0.452591 0.726124 0.533974 H\n0.627262 0.258701 0.028859 H\n0.740467 0.374148 0.471060 H\n0.374148 0.740467 0.971060 H\n0.258701 0.627262 0.528859 H\n0.954298 0.990320 0.328477 H\n0.990320 0.954298 0.828477 H\n0.058105 0.102938 0.212626 H\n0.102938 0.058105 0.712626 H\n0.905776 0.962781 0.186201 H\n0.962781 0.905776 0.686201 H\n0.904938 0.478871 0.256637 N\n0.517101 0.096672 0.244901 N\n0.096672 0.517101 0.744901 N\n0.478871 0.904938 0.756637 N\n0.933492 0.059180 0.245252 N\n0.059180 0.933492 0.745252 N\n0.735734 0.310933 0.063786 N\n0.688466 0.265184 0.436786 N\n0.265184 0.688466 0.936786 N\n0.310933 0.735734 0.563786 N\n0.499228 0.501244 0.251125 N\n0.501244 0.499228 0.751125 N\n0.214879 0.206368 0.482977 Cl\n0.808919 0.803791 0.030985 Cl\n0.803791 0.808919 0.530985 Cl\n0.206368 0.214879 0.982977 Cl\n0.503874 0.635245 0.316116 O\n0.365056 0.499083 0.186566 O\n0.499083 0.365056 0.686566 O\n0.635245 0.503874 0.816116 O\n",
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},
{
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"created_at": "2022-09-04T14:39:18.769891Z",
"structure_string": "Dy6 Ge8\n1.0\n4.048713 -0.001368 -0.001181\n-2.026174 5.351994 0.000637\n-0.004115 0.000149 14.304884\nDy Ge\n6 8\ndirect\n0.665232 0.329727 0.096996 Dy\n0.340802 0.679727 0.903015 Dy\n0.660759 0.320080 0.403865 Dy\n0.336488 0.680553 0.597607 Dy\n0.945216 0.890011 0.251736 Dy\n0.056105 0.114347 0.749227 Dy\n0.219237 0.431517 0.250594 Ge\n0.781646 0.571523 0.750154 Ge\n0.372441 0.746835 0.110030 Ge\n0.001585 0.002182 0.001398 Ge\n0.369330 0.737689 0.391869 Ge\n0.631971 0.260257 0.890767 Ge\n0.994813 0.994369 0.498429 Ge\n0.628898 0.263195 0.609117 Ge\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Dy-Ge",
"density": 8.337403599616945,
"density_atomic": 0.04517172537724926,
"volume": 309.9283873502671,
"volume_molar": 13.331659815307942,
"formula_full": "Dy6 Ge8",
"formula_reduced": "Dy3Ge4",
"formula_anonymous": "A3B4",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -75.54010332,
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"updated_at": "2021-11-28T01:34:26.418000Z",
"spacegroup": 8
},
{
"id": "mp-1094792",
"created_at": "2022-09-04T14:39:15.705865Z",
"structure_string": "Mg3 Zr1\n1.0\n4.460313 0.000000 0.000000\n0.000000 4.460313 0.000000\n0.000000 0.000000 4.460313\nMg Zr\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n",
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"elements": [
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],
"chemical_system": "Mg-Zr",
"density": 3.0716015084363497,
"density_atomic": 0.04507793187194854,
"volume": 88.73521552325589,
"volume_molar": 13.359398956249601,
"formula_full": "Mg3 Zr1",
"formula_reduced": "Mg3Zr",
"formula_anonymous": "AB3",
"energy": -13.20397881,
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"updated_at": "2021-11-28T01:34:27.739000Z",
"spacegroup": 221
}
]
}