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{
"id": "mp-861905",
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{
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{
"id": "mp-569007",
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"structure_string": "Ga22\n1.0\n6.388047 -4.571290 0.000000\n6.388047 4.571290 0.000000\n3.116829 0.000000 7.210355\nGa\n22\ndirect\n0.320095 0.625782 0.320095 Ga\n0.679905 0.374218 0.679905 Ga\n0.280549 0.977921 0.280549 Ga\n0.096546 0.615197 0.096546 Ga\n0.719451 0.022079 0.719451 Ga\n0.903454 0.384803 0.903454 Ga\n0.320095 0.320095 0.625782 Ga\n0.374218 0.679905 0.679905 Ga\n0.022079 0.719451 0.719451 Ga\n0.615197 0.096546 0.096546 Ga\n0.903454 0.903454 0.384803 Ga\n0.679905 0.679905 0.374218 Ga\n0.500000 0.000000 0.500000 Ga\n0.625782 0.320095 0.320095 Ga\n0.977921 0.280549 0.280549 Ga\n0.719451 0.719451 0.022079 Ga\n0.500000 0.500000 0.000000 Ga\n0.096546 0.096546 0.615197 Ga\n0.384803 0.903454 0.903454 Ga\n0.000000 0.000000 0.000000 Ga\n0.280549 0.280549 0.977921 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 22,
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"formula_full": "Ga22",
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{
"id": "mp-1021314",
"created_at": "2022-09-04T14:43:19.635144Z",
"structure_string": "Mg12 Ti2 B2\n1.0\n4.567382 0.000000 0.000000\n0.000000 6.298697 0.000000\n0.000000 0.000000 10.851425\nMg Ti B\n12 2 2\ndirect\n0.000000 0.262479 0.082701 Mg\n0.000000 0.737521 0.082701 Mg\n0.000000 0.500000 0.832233 Mg\n0.500000 0.238139 0.903798 Mg\n0.500000 0.761861 0.903798 Mg\n0.500000 0.500000 0.665607 Mg\n0.000000 0.762479 0.582701 Mg\n0.000000 0.237521 0.582701 Mg\n0.000000 0.000000 0.332233 Mg\n0.500000 0.738139 0.403798 Mg\n0.500000 0.261861 0.403798 Mg\n0.500000 0.000000 0.165607 Mg\n0.000000 0.500000 0.310036 Ti\n0.000000 0.000000 0.810036 Ti\n0.500000 0.500000 0.219126 B\n0.500000 0.000000 0.719126 B\n",
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"spacegroup": 38
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{
"id": "mp-1101673",
"created_at": "2022-09-04T14:43:19.636018Z",
"structure_string": "Na4 Cr8 O16\n1.0\n5.094214 0.000000 0.000000\n0.000000 5.948181 0.000000\n0.000000 0.000000 11.387521\nNa Cr O\n4 8 16\ndirect\n0.029766 0.500000 0.000000 Na\n0.355635 0.500000 0.500000 Na\n0.644365 0.000000 0.000000 Na\n0.970234 0.000000 0.500000 Na\n0.003196 0.000000 0.756103 Cr\n0.996804 0.500000 0.743897 Cr\n0.003196 0.000000 0.243897 Cr\n0.996804 0.500000 0.256103 Cr\n0.500000 0.250000 0.750000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.250000 Cr\n0.159406 0.752051 0.341629 O\n0.159406 0.752051 0.658371 O\n0.159406 0.247949 0.341629 O\n0.159406 0.247949 0.658371 O\n0.328139 0.000000 0.839635 O\n0.328139 0.000000 0.160365 O\n0.315790 0.500000 0.833645 O\n0.315790 0.500000 0.166355 O\n0.684210 0.000000 0.333645 O\n0.684210 0.000000 0.666355 O\n0.671861 0.500000 0.339635 O\n0.671861 0.500000 0.660365 O\n0.840594 0.747949 0.158371 O\n0.840594 0.252051 0.158371 O\n0.840594 0.747949 0.841629 O\n0.840594 0.252051 0.841629 O\n",
"nsites": 28,
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"formula_full": "Na4 Cr8 O16",
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"spacegroup": 59
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{
"id": "mp-1190627",
"created_at": "2022-09-04T14:43:19.637427Z",
"structure_string": "Zn5 N4 O14\n1.0\n-0.083195 0.000000 5.290206\n0.000000 -6.200765 0.000000\n10.294276 3.100382 0.000000\nZn N O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.741696 0.000000 Zn\n0.500000 0.258304 0.000000 Zn\n0.003366 0.579220 0.158440 Zn\n0.996634 0.420780 0.841560 Zn\n0.995406 0.319887 0.639774 N\n0.004594 0.680113 0.360226 N\n0.497925 0.788847 0.577693 N\n0.502075 0.211153 0.422307 N\n0.825282 0.706897 0.896054 O\n0.825282 0.189157 0.896054 O\n0.174718 0.293103 0.103946 O\n0.174718 0.810843 0.103946 O\n0.652432 0.553111 0.106223 O\n0.347568 0.446889 0.893777 O\n0.665165 0.045294 0.090588 O\n0.334835 0.954706 0.909412 O\n0.505443 0.272684 0.545367 O\n0.494557 0.727316 0.454633 O\n0.705100 0.818787 0.637574 O\n0.294900 0.181213 0.362426 O\n0.706630 0.181745 0.363491 O\n0.293370 0.818255 0.636509 O\n",
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{
"id": "mp-13431",
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"structure_string": "Dy2 Al1 Co2\n1.0\n-2.008986 2.734861 4.190619\n2.008986 -2.734861 4.190619\n2.008986 2.734861 -4.190619\nDy Al Co\n2 1 2\ndirect\n0.296476 0.796476 0.500000 Dy\n0.703524 0.203524 0.500000 Dy\n0.000000 0.000000 0.000000 Al\n0.276973 0.500000 0.776973 Co\n0.723027 0.500000 0.223027 Co\n",
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{
"id": "mp-1186904",
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"structure_string": "Rb1 Eu3\n1.0\n-2.981002 2.981002 6.053930\n2.981002 -2.981002 6.053930\n2.981002 2.981002 -6.053930\nRb Eu\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Eu\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n",
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{
"id": "mp-1075464",
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"structure_string": "Mg10 Si12\n1.0\n5.107513 0.000000 0.000000\n0.194248 6.759002 0.000000\n0.544330 1.342143 12.175657\nMg Si\n10 12\ndirect\n0.922750 0.117131 0.989265 Mg\n0.508475 0.290614 0.594566 Mg\n0.005151 0.095369 0.418557 Mg\n0.067194 0.647771 0.526963 Mg\n0.534063 0.912835 0.837865 Mg\n0.636381 0.229027 0.211962 Mg\n0.460527 0.811784 0.338332 Mg\n0.003763 0.002696 0.671539 Mg\n0.383189 0.405649 0.975275 Mg\n0.404563 0.792147 0.083698 Mg\n0.840457 0.534096 0.042301 Si\n0.053068 0.764865 0.909384 Si\n0.582240 0.912116 0.539396 Si\n0.835164 0.495295 0.356221 Si\n0.136548 0.059230 0.198093 Si\n0.205333 0.258329 0.799513 Si\n0.647241 0.646631 0.690742 Si\n0.363661 0.407344 0.388478 Si\n0.145819 0.439493 0.199838 Si\n0.164721 0.606479 0.745130 Si\n0.719678 0.317868 0.792052 Si\n0.880011 0.756861 0.194461 Si\n",
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{
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"structure_string": "Tl5 Cu14 Se10\n1.0\n1.965113 9.211209 0.000000\n-1.965113 9.211209 0.000000\n0.000000 8.683771 16.283670\nTl Cu Se\n5 14 10\ndirect\n0.222732 0.222732 0.821373 Tl\n0.777268 0.777268 0.178627 Tl\n0.886940 0.886940 0.598841 Tl\n0.113060 0.113060 0.401159 Tl\n0.000000 0.000000 0.000000 Tl\n0.024214 0.024214 0.783887 Cu\n0.090053 0.090053 0.619591 Cu\n0.909947 0.909947 0.380409 Cu\n0.635808 0.635808 0.685736 Cu\n0.364192 0.364192 0.314264 Cu\n0.580698 0.580698 0.127868 Cu\n0.419302 0.419302 0.872132 Cu\n0.695721 0.695721 0.530456 Cu\n0.304279 0.304279 0.469544 Cu\n0.809210 0.809210 0.952014 Cu\n0.190790 0.190790 0.047986 Cu\n0.523542 0.523542 0.282273 Cu\n0.476458 0.476458 0.717727 Cu\n0.975786 0.975786 0.216113 Cu\n0.455488 0.455488 0.429499 Se\n0.227304 0.227304 0.616983 Se\n0.429749 0.429749 0.167927 Se\n0.570251 0.570251 0.832073 Se\n0.544512 0.544512 0.570501 Se\n0.884536 0.884536 0.793674 Se\n0.115464 0.115464 0.206326 Se\n0.663149 0.663149 0.981096 Se\n0.336851 0.336851 0.018904 Se\n0.772696 0.772696 0.383017 Se\n",
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{
"id": "mp-1219518",
"created_at": "2022-09-04T14:43:19.891941Z",
"structure_string": "Sc1 Ga6 Co6\n1.0\n0.000000 0.000000 4.889392\n-4.348978 4.348978 2.444696\n-4.283761 -4.283761 -2.444696\nSc Ga Co\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.759486 0.756266 0.275238 Ga\n0.240514 0.243734 0.724762 Ga\n0.484248 0.756266 0.724762 Ga\n0.515752 0.243734 0.275238 Ga\n0.660710 0.348557 0.669978 Co\n0.339290 0.651443 0.330022 Co\n0.990732 0.348557 0.330022 Co\n0.009268 0.651443 0.669978 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n",
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"formula_reduced": "Sc(GaCo)6",
"formula_anonymous": "AB6C6",
"energy": -68.72175856,
"energy_per_atom": -5.28628912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.72175856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7423154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.692000Z",
"spacegroup": 69
},
{
"id": "mp-1215518",
"created_at": "2022-09-04T14:43:19.648384Z",
"structure_string": "Zn1 Cu3\n1.0\n1.304390 -2.259270 0.000000\n1.304390 2.259270 0.000000\n0.000000 0.000000 8.366009\nZn Cu\n1 3\ndirect\n0.666667 0.333333 0.000000 Zn\n0.666667 0.333333 0.500000 Cu\n0.333333 0.666667 0.254364 Cu\n0.333333 0.666667 0.745636 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Cu"
],
"chemical_system": "Cu-Zn",
"density": 8.622731637565948,
"density_atomic": 0.08112151858849727,
"volume": 49.308741621205115,
"volume_molar": 7.423604568534195,
"formula_full": "Zn1 Cu3",
"formula_reduced": "ZnCu3",
"formula_anonymous": "AB3",
"energy": -13.64307228,
"energy_per_atom": -3.41076807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.64307228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.418000Z",
"spacegroup": 187
}
]
}