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{
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{
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{
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"spacegroup": 187
},
{
"id": "mp-753421",
"created_at": "2022-09-04T14:47:00.589879Z",
"structure_string": "Gd6 W1 O12\n1.0\n4.291367 -4.990767 0.000000\n4.291367 4.990767 0.000000\n-1.512786 0.000000 6.405861\nGd W O\n6 1 12\ndirect\n0.856529 0.389308 0.687468 Gd\n0.610692 0.312532 0.143471 Gd\n0.312532 0.143471 0.610692 Gd\n0.687468 0.856529 0.389308 Gd\n0.389308 0.687468 0.856529 Gd\n0.143471 0.610692 0.312532 Gd\n0.000000 0.000000 0.000000 W\n0.926494 0.032214 0.706407 O\n0.967786 0.293593 0.073506 O\n0.591478 0.177167 0.434173 O\n0.822833 0.565827 0.408522 O\n0.293593 0.073506 0.967786 O\n0.565827 0.408522 0.822833 O\n0.434173 0.591478 0.177167 O\n0.706407 0.926494 0.032214 O\n0.177167 0.434173 0.591478 O\n0.408522 0.822833 0.565827 O\n0.032214 0.706407 0.926494 O\n0.073506 0.967786 0.293593 O\n",
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{
"id": "mp-1210773",
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"structure_string": "Mn2 Ga2 Ni2\n1.0\n-2.064371 -3.575594 0.000000\n-2.064371 3.575594 0.000000\n0.000000 0.000000 -5.166194\nMn Ga Ni\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n",
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{
"id": "mp-648086",
"created_at": "2022-09-04T14:40:22.632132Z",
"structure_string": "Gd2 Ga4 Co2\n1.0\n3.982947 -0.000069 -0.000762\n0.000205 4.031053 -0.930073\n-0.001978 -0.004404 9.214407\nGd Ga Co\n2 4 2\ndirect\n0.001535 0.138468 0.281923 Gd\n0.002002 0.860888 0.717744 Gd\n0.502441 0.292026 0.582863 Ga\n0.502864 0.708102 0.416911 Ga\n0.001762 0.500630 0.999981 Ga\n0.501039 0.003353 0.999807 Ga\n0.501690 0.428780 0.850152 Co\n0.502130 0.579264 0.149796 Co\n",
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"formula_full": "Gd2 Ga4 Co2",
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{
"id": "mp-12586",
"created_at": "2022-09-04T14:41:53.862310Z",
"structure_string": "Sm1 Cu1\n1.0\n3.543323 0.000000 0.000000\n0.000000 3.543323 0.000000\n0.000000 0.000000 3.543323\nSm Cu\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-1222068",
"created_at": "2022-09-04T14:43:19.390838Z",
"structure_string": "Mn2 Fe4 Si1 Ge1\n1.0\n6.635287 -1.996832 0.000000\n6.635287 1.996832 0.000000\n6.034357 0.000000 3.406009\nMn Fe Si Ge\n2 4 1 1\ndirect\n0.250016 0.250016 0.250016 Mn\n0.749984 0.749984 0.749984 Mn\n0.872569 0.872569 0.872569 Fe\n0.378248 0.378248 0.378248 Fe\n0.127431 0.127431 0.127431 Fe\n0.621752 0.621752 0.621752 Fe\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Mn2 Fe4 Si1 Ge1",
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"energy": -64.04946068,
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{
"id": "mp-1100930",
"created_at": "2022-09-04T14:41:27.865412Z",
"structure_string": "V4 Bi23 O44\n1.0\n10.339107 -0.064202 -5.620842\n-6.762479 9.887435 -0.542636\n-0.259352 -0.105993 11.861850\nV Bi O\n4 23 44\ndirect\n0.489648 0.362662 0.848886 V\n0.495258 0.669052 0.174638 V\n0.236375 0.979418 0.251817 V\n0.820092 0.016361 0.808239 V\n0.135923 0.652715 0.822193 Bi\n0.178769 0.350596 0.822669 Bi\n0.202192 0.693991 0.515488 Bi\n0.144003 0.320727 0.486596 Bi\n0.166095 0.667112 0.176339 Bi\n0.156219 0.002476 0.831063 Bi\n0.478381 0.653087 0.821289 Bi\n0.167004 0.332132 0.145726 Bi\n0.174603 0.996566 0.504299 Bi\n0.513635 0.016369 0.154495 Bi\n0.513488 0.668461 0.524864 Bi\n0.496620 0.352784 0.499730 Bi\n0.513607 0.007094 0.835354 Bi\n0.856549 0.021740 0.503172 Bi\n0.842687 0.695934 0.851033 Bi\n0.516584 0.005899 0.498219 Bi\n0.518802 0.339406 0.147691 Bi\n0.852205 0.015393 0.151278 Bi\n0.837740 0.343073 0.830460 Bi\n0.845448 0.660689 0.495430 Bi\n0.812826 0.337079 0.503720 Bi\n0.824476 0.631620 0.163507 Bi\n0.857179 0.335238 0.178813 Bi\n0.994883 0.775692 0.758467 O\n0.087431 0.996406 0.625339 O\n0.012486 0.779990 0.429551 O\n0.366967 0.991852 0.912653 O\n0.990313 0.571121 0.234071 O\n0.351964 0.944591 0.597036 O\n0.991562 0.392495 0.400318 O\n0.276630 0.567320 0.834097 O\n0.377179 0.790823 0.759214 O\n0.348169 0.420887 0.752682 O\n0.343484 0.747754 0.416389 O\n0.081823 0.456872 0.122570 O\n0.349094 0.588368 0.588058 O\n0.337503 0.263621 0.896220 O\n0.364103 0.439122 0.379724 O\n0.715340 0.815187 0.748629 O\n0.667955 0.555673 0.904544 O\n0.362511 0.714060 0.142823 O\n0.454779 0.246423 0.724956 O\n0.231939 0.121962 0.107472 O\n0.378232 0.488455 0.110063 O\n0.258063 0.151343 0.244899 O\n0.642618 0.559989 0.640295 O\n0.609415 0.813195 0.117090 O\n0.278210 0.022210 0.113114 O\n0.610445 0.690692 0.094528 O\n0.631351 0.727341 0.351024 O\n0.652954 0.418713 0.439171 O\n0.968241 0.582201 0.911001 O\n0.655731 0.241078 0.590850 O\n0.746456 0.532722 0.289451 O\n0.739763 0.001411 0.916262 O\n0.640647 0.235164 0.223107 O\n0.642797 0.393349 0.045088 O\n0.998289 0.585770 0.590926 O\n0.658061 0.062675 0.398489 O\n0.976539 0.423834 0.749331 O\n0.944384 0.227686 0.890746 O\n0.051073 0.837836 0.195508 O\n0.926914 0.047854 0.724291 O\n0.691546 0.068965 0.116773 O\n0.011915 0.248013 0.587482 O\n0.975926 0.080703 0.386248 O\n0.011105 0.239408 0.218944 O\n",
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"formula_full": "V4 Bi23 O44",
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{
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"created_at": "2022-09-04T14:39:24.812750Z",
"structure_string": "Ho2 Fe9 Si3\n1.0\n4.969166 -5.022947 0.000000\n4.969166 5.022947 0.000000\n0.000000 0.000000 3.819157\nHo Fe Si\n2 9 3\ndirect\n0.495607 0.504393 0.000000 Ho\n0.004779 0.995221 0.500000 Ho\n0.857005 0.592703 0.500000 Fe\n0.149209 0.405409 0.500000 Fe\n0.648769 0.086975 0.000000 Fe\n0.341872 0.913416 0.000000 Fe\n0.407297 0.142995 0.500000 Fe\n0.594591 0.850791 0.500000 Fe\n0.913025 0.351231 0.000000 Fe\n0.086584 0.658128 0.000000 Fe\n0.283165 0.716835 0.500000 Fe\n0.718798 0.281202 0.500000 Si\n0.216759 0.217460 0.000000 Si\n0.782540 0.783241 0.000000 Si\n",
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{
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{
"id": "mp-1212154",
"created_at": "2022-09-04T14:47:57.588341Z",
"structure_string": "La46 Cd8 Ir14\n1.0\n5.093696 -8.822540 0.000000\n5.093696 8.822540 0.000000\n0.000000 0.000000 23.092349\nLa Cd Ir\n46 8 14\ndirect\n0.206779 0.413557 0.718868 La\n0.206779 0.793221 0.718868 La\n0.793221 0.586443 0.218868 La\n0.586443 0.793221 0.718868 La\n0.793221 0.206779 0.218868 La\n0.413557 0.206779 0.218868 La\n0.793216 0.586431 0.947755 La\n0.793216 0.206784 0.947755 La\n0.206784 0.413569 0.447755 La\n0.413569 0.206784 0.947755 La\n0.206784 0.793216 0.447755 La\n0.586431 0.793216 0.447755 La\n0.208330 0.416661 0.990420 La\n0.208330 0.791670 0.990420 La\n0.791670 0.583339 0.490420 La\n0.583339 0.791670 0.990420 La\n0.791670 0.208330 0.490420 La\n0.416661 0.208330 0.490420 La\n0.872248 0.744495 0.634973 La\n0.872248 0.127752 0.634973 La\n0.127752 0.255505 0.134973 La\n0.255505 0.127752 0.634973 La\n0.127752 0.872248 0.134973 La\n0.744495 0.872248 0.134973 La\n0.460500 0.921000 0.855646 La\n0.460500 0.539500 0.855646 La\n0.539500 0.079000 0.355646 La\n0.079000 0.539500 0.855646 La\n0.539500 0.460500 0.355646 La\n0.921000 0.460500 0.355646 La\n0.000000 0.000000 0.999725 La\n0.000000 0.000000 0.499725 La\n0.459872 0.919744 0.585776 La\n0.459872 0.540128 0.585776 La\n0.540128 0.080256 0.085776 La\n0.080256 0.540128 0.585776 La\n0.540128 0.459872 0.085776 La\n0.919744 0.459872 0.085776 La\n0.796089 0.592178 0.781754 La\n0.796089 0.203911 0.781754 La\n0.203911 0.407822 0.281754 La\n0.407822 0.203911 0.781754 La\n0.203911 0.796089 0.281754 La\n0.592178 0.796089 0.281754 La\n0.666667 0.333333 0.646429 La\n0.333333 0.666667 0.146429 La\n0.000000 0.000000 0.749615 Cd\n0.000000 0.000000 0.249615 Cd\n0.106103 0.212207 0.862916 Cd\n0.106103 0.893897 0.862916 Cd\n0.893897 0.787793 0.362916 Cd\n0.787793 0.893897 0.862916 Cd\n0.893897 0.106103 0.362916 Cd\n0.212207 0.106103 0.362916 Cd\n0.519854 0.039708 0.710753 Ir\n0.519854 0.480146 0.710753 Ir\n0.480146 0.960292 0.210752 Ir\n0.960292 0.480146 0.710753 Ir\n0.480146 0.519854 0.210752 Ir\n0.039708 0.519854 0.210752 Ir\n0.666667 0.333333 0.865604 Ir\n0.333333 0.666667 0.365604 Ir\n0.144314 0.288628 0.563061 Ir\n0.144314 0.855686 0.563061 Ir\n0.855686 0.711372 0.063061 Ir\n0.711372 0.855686 0.563061 Ir\n0.855686 0.144314 0.063061 Ir\n0.288628 0.144314 0.063061 Ir\n",
"nsites": 68,
"nelements": 3,
"elements": [
"La",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-La",
"density": 7.984613499199152,
"density_atomic": 0.03276303656443818,
"volume": 2075.5096941719044,
"volume_molar": 18.380899304482,
"formula_full": "La46 Cd8 Ir14",
"formula_reduced": "La23Cd4Ir7",
"formula_anonymous": "A4B7C23",
"energy": -392.91897972,
"energy_per_atom": -5.77822029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.91897972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3733215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.972000Z",
"spacegroup": 186
}
]
}