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{
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{
"id": "mp-1342139",
"created_at": "2022-09-04T14:40:02.534651Z",
"structure_string": "Re4 O14\n1.0\n-3.602168 3.602168 5.218474\n3.602168 -3.602168 5.218474\n3.602168 3.602168 -5.218474\nRe O\n4 14\ndirect\n0.229797 0.987838 0.241959 Re\n0.737838 0.479797 0.741959 Re\n0.745879 0.987838 0.758041 Re\n0.737838 0.995879 0.258041 Re\n0.120772 0.620772 0.500000 O\n0.370772 0.370772 0.000000 O\n0.820412 0.320412 0.500000 O\n0.070412 0.070412 0.000000 O\n0.440552 0.947320 0.132404 O\n0.814915 0.947320 0.506767 O\n0.440552 0.308148 0.493233 O\n0.814915 0.308148 0.867596 O\n0.447772 0.947772 0.500000 O\n0.058148 0.690552 0.993233 O\n0.697320 0.064915 0.006767 O\n0.697772 0.697772 0.000000 O\n0.697320 0.690552 0.632404 O\n0.058148 0.064915 0.367596 O\n",
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{
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"structure_string": "Pu1 Bi3\n1.0\n-2.307278 2.307278 5.488556\n2.307278 -2.307278 5.488556\n2.307279 2.307278 -5.488556\nPu Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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{
"id": "mp-1094557",
"created_at": "2022-09-04T14:40:03.205988Z",
"structure_string": "Mg3 Sb3\n1.0\n1.683078 6.130226 0.000000\n-1.683078 6.130226 0.000000\n0.000000 2.292963 7.487603\nMg Sb\n3 3\ndirect\n0.612766 0.612766 0.265244 Mg\n0.336224 0.336224 0.321720 Mg\n0.934821 0.934821 0.647820 Mg\n0.010057 0.010057 0.030787 Sb\n0.667858 0.667858 0.592806 Sb\n0.271607 0.271607 0.974956 Sb\n",
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"elements": [
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"spacegroup": 8
},
{
"id": "mp-1067475",
"created_at": "2022-09-04T14:40:08.267219Z",
"structure_string": "Ti2 Ni2\n1.0\n3.821946 0.000000 0.000000\n0.000000 3.821946 0.000000\n0.000000 0.000000 3.636250\nTi Ni\n2 2\ndirect\n0.000000 0.500000 0.480801 Ti\n0.500000 0.000000 0.519199 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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"density": 6.662728363550433,
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"volume": 53.1156899988733,
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"spacegroup": 129
},
{
"id": "mp-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
"structure_string": "Mg149 Ti1\n1.0\n13.773663 -7.952292 0.000000\n-0.000049 15.904496 0.000000\n0.000000 0.000000 15.583818\nMg Ti\n149 1\ndirect\n0.601680 0.000201 0.000000 Mg\n0.398522 0.000198 0.000000 Mg\n0.000406 0.196420 0.000000 Mg\n0.196010 0.196417 0.000000 Mg\n0.599778 0.199559 0.000000 Mg\n0.400090 0.200044 0.000000 Mg\n0.799956 0.200042 0.000000 Mg\n0.999800 0.398320 0.000000 Mg\n0.398520 0.398320 0.000000 Mg\n0.199882 0.399763 0.000000 Mg\n0.800441 0.400222 0.000000 Mg\n0.599781 0.400222 0.000000 Mg\n0.199882 0.599942 0.000000 Mg\n0.400060 0.599941 0.000000 Mg\n0.799956 0.599911 0.000000 Mg\n0.601678 0.601476 0.000000 Mg\n0.999800 0.601478 0.000000 Mg\n0.400059 0.800121 0.000000 Mg\n0.600235 0.800117 0.000000 Mg\n0.199881 0.800117 0.000000 Mg\n0.000408 0.803986 0.000000 Mg\n0.803582 0.803988 0.000000 Mg\n0.196009 0.999587 0.000000 Mg\n0.803577 0.999591 0.000000 Mg\n0.065374 0.130748 0.162945 Mg\n0.065374 0.934624 0.162944 Mg\n0.869251 0.934623 0.162943 Mg\n0.266477 0.133237 0.165905 Mg\n0.866761 0.133240 0.165903 Mg\n0.866761 0.733521 0.165905 Mg\n0.066650 0.533324 0.166486 Mg\n0.466677 0.533326 0.166489 Mg\n0.466674 0.933349 0.166488 Mg\n0.666667 0.333334 0.166312 Mg\n0.266216 0.333303 0.166547 Mg\n0.067084 0.333303 0.166545 Mg\n0.067084 0.733781 0.166545 Mg\n0.666695 0.733779 0.166545 Mg\n0.666697 0.932916 0.166543 Mg\n0.266221 0.932917 0.166544 Mg\n0.666975 0.133268 0.166658 Mg\n0.466292 0.133270 0.166657 Mg\n0.466293 0.333025 0.166658 Mg\n0.866731 0.333024 0.166657 Mg\n0.666975 0.533706 0.166660 Mg\n0.866734 0.533709 0.166658 Mg\n0.266727 0.533451 0.166743 Mg\n0.466551 0.733275 0.166741 Mg\n0.266727 0.733275 0.166741 Mg\n0.199373 0.199638 0.332014 Mg\n0.000265 0.199636 0.332015 Mg\n0.800366 0.800628 0.332013 Mg\n0.000260 0.800627 0.332014 Mg\n0.800366 0.999737 0.332012 Mg\n0.199370 0.999736 0.332013 Mg\n0.600184 0.999986 0.333108 Mg\n0.399799 0.999983 0.333106 Mg\n0.000015 0.399816 0.333107 Mg\n0.399798 0.399815 0.333108 Mg\n0.600185 0.600202 0.333105 Mg\n0.000016 0.600202 0.333106 Mg\n0.599916 0.199832 0.333135 Mg\n0.599918 0.400084 0.333136 Mg\n0.800168 0.400086 0.333134 Mg\n-0.000000 -0.000001 0.333414 Mg\n0.399861 0.199931 0.333386 Mg\n0.800069 0.199929 0.333383 Mg\n0.800067 0.600139 0.333382 Mg\n0.200127 0.400255 0.333602 Mg\n0.599747 0.799874 0.333602 Mg\n0.200127 0.799873 0.333601 Mg\n0.199897 0.599948 0.333479 Mg\n0.400050 0.599951 0.333481 Mg\n0.400051 0.800103 0.333479 Mg\n0.866871 0.133128 0.500000 Mg\n0.266256 0.133127 0.500000 Mg\n0.066613 0.133224 0.500000 Mg\n0.667075 0.133869 0.500000 Mg\n0.466797 0.133871 0.500000 Mg\n0.066406 0.332833 0.500000 Mg\n0.266429 0.332833 0.500000 Mg\n0.866132 0.332927 0.500000 Mg\n0.466797 0.332928 0.500000 Mg\n0.666667 0.333332 0.500000 Mg\n0.467064 0.532938 0.500000 Mg\n0.065874 0.532935 0.500000 Mg\n0.266473 0.532942 0.500000 Mg\n0.667074 0.533205 0.500000 Mg\n0.866134 0.533206 0.500000 Mg\n0.467057 0.733529 0.500000 Mg\n0.266469 0.733527 0.500000 Mg\n0.066405 0.733571 0.500000 Mg\n0.667168 0.733573 0.500000 Mg\n0.866874 0.733745 0.500000 Mg\n0.866780 0.933390 0.500000 Mg\n0.066616 0.933387 0.500000 Mg\n0.667167 0.933595 0.500000 Mg\n0.266429 0.933598 0.500000 Mg\n0.467065 0.934127 0.500000 Mg\n0.199897 0.599948 0.666521 Mg\n0.400050 0.599951 0.666519 Mg\n0.400051 0.800103 0.666521 Mg\n0.200127 0.400255 0.666398 Mg\n0.599747 0.799874 0.666398 Mg\n0.200127 0.799873 0.666399 Mg\n0.399861 0.199931 0.666614 Mg\n0.800069 0.199929 0.666616 Mg\n0.800067 0.600139 0.666618 Mg\n-0.000000 -0.000001 0.666586 Mg\n0.599916 0.199832 0.666865 Mg\n0.599918 0.400084 0.666864 Mg\n0.800168 0.400086 0.666866 Mg\n0.600184 0.999986 0.666892 Mg\n0.399799 0.999983 0.666894 Mg\n0.000015 0.399816 0.666893 Mg\n0.399798 0.399815 0.666892 Mg\n0.600185 0.600202 0.666895 Mg\n0.000016 0.600202 0.666894 Mg\n0.199373 0.199638 0.667986 Mg\n0.000265 0.199636 0.667985 Mg\n0.800366 0.800628 0.667987 Mg\n0.000260 0.800627 0.667986 Mg\n0.800366 0.999737 0.667988 Mg\n0.199370 0.999736 0.667987 Mg\n0.266727 0.533451 0.833257 Mg\n0.466551 0.733275 0.833259 Mg\n0.266727 0.733275 0.833259 Mg\n0.666975 0.133268 0.833342 Mg\n0.466292 0.133270 0.833343 Mg\n0.466293 0.333025 0.833342 Mg\n0.866731 0.333024 0.833343 Mg\n0.666975 0.533706 0.833340 Mg\n0.866734 0.533709 0.833342 Mg\n0.266216 0.333303 0.833453 Mg\n0.067084 0.333303 0.833455 Mg\n0.067084 0.733781 0.833455 Mg\n0.666695 0.733779 0.833455 Mg\n0.666697 0.932916 0.833457 Mg\n0.266221 0.932917 0.833456 Mg\n0.666667 0.333334 0.833688 Mg\n0.066650 0.533324 0.833514 Mg\n0.466677 0.533326 0.833511 Mg\n0.466674 0.933349 0.833512 Mg\n0.266477 0.133237 0.834095 Mg\n0.866761 0.133240 0.834097 Mg\n0.866761 0.733521 0.834095 Mg\n0.065374 0.130748 0.837055 Mg\n0.065374 0.934624 0.837056 Mg\n0.869251 0.934623 0.837057 Mg\n0.000001 0.000002 0.000000 Ti\n",
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"volume": 3413.834469573526,
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"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
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"spacegroup": 187
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{
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"structure_string": "Er1 Cd2\n1.0\n2.727049 -4.723387 0.000000\n2.727049 4.723387 0.000000\n0.000000 0.000000 3.214480\nEr Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.957007 Cd\n0.333333 0.666667 0.042993 Cd\n",
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{
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"structure_string": "Pt1 C1\n1.0\n2.816051 0.000000 0.000000\n0.000000 2.816051 0.000000\n0.000000 0.000000 2.816051\nPt C\n1 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:40:02.058502Z",
"structure_string": "Re2 C4\n1.0\n1.294853 -2.242750 0.000000\n1.294853 2.242750 0.000000\n0.000000 0.000000 10.040738\nRe C\n2 4\ndirect\n0.333333 0.666667 0.250000 Re\n0.666667 0.333333 0.750000 Re\n0.333333 0.666667 0.014598 C\n0.666667 0.333333 0.985402 C\n0.666667 0.333333 0.514598 C\n0.333333 0.666667 0.485402 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Re",
"C"
],
"chemical_system": "C-Re",
"density": 11.972187640099536,
"density_atomic": 0.10288552716768128,
"volume": 58.317240190851045,
"volume_molar": 5.853243819400572,
"formula_full": "Re2 C4",
"formula_reduced": "ReC2",
"formula_anonymous": "AB2",
"energy": -56.92231846,
"energy_per_atom": -9.487053076666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.92231846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026138,
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"updated_at": "2021-11-28T01:35:05.130000Z",
"spacegroup": 194
},
{
"id": "mp-867792",
"created_at": "2022-09-04T14:40:01.440708Z",
"structure_string": "Re2 Ir6\n1.0\n2.769677 -4.797222 0.000000\n2.769677 4.797222 0.000000\n0.000000 0.000000 4.398325\nRe Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.167426 0.334852 0.250000 Ir\n0.665148 0.832574 0.250000 Ir\n0.167426 0.832574 0.250000 Ir\n0.832574 0.665148 0.750000 Ir\n0.334852 0.167426 0.750000 Ir\n0.832574 0.167426 0.750000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"Ir"
],
"chemical_system": "Ir-Re",
"density": 21.67636943705842,
"density_atomic": 0.06844689206160987,
"volume": 116.87893721747226,
"volume_molar": 8.798267647535258,
"formula_full": "Re2 Ir6",
"formula_reduced": "ReIr3",
"formula_anonymous": "AB3",
"energy": -79.13783465,
"energy_per_atom": -9.89222933125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.13783465,
"band_gap": 0.0,
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"total_magnetization": 1.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.598000Z",
"spacegroup": 194
},
{
"id": "mp-1220274",
"created_at": "2022-09-04T14:40:00.951510Z",
"structure_string": "Nd2 Y1\n1.0\n9.031179 -1.823693 0.000000\n9.031179 1.823693 0.000000\n8.662915 0.000000 3.137189\nNd Y\n2 1\ndirect\n0.775638 0.775638 0.775638 Nd\n0.224362 0.224362 0.224362 Nd\n0.000000 0.000000 0.000000 Y\n",
"nsites": 3,
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"elements": [
"Nd",
"Y"
],
"chemical_system": "Nd-Y",
"density": 6.064185148191414,
"density_atomic": 0.029030491866485392,
"volume": 103.33962007248616,
"volume_molar": 20.74419127204777,
"formula_full": "Nd2 Y1",
"formula_reduced": "Nd2Y",
"formula_anonymous": "AB2",
"energy": -15.940238580000004,
"energy_per_atom": -5.3134128600000015,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.940238580000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0938729,
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"updated_at": "2021-11-28T01:34:44.544000Z",
"spacegroup": 166
}
]
}