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{
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{
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{
"id": "mp-1079116",
"created_at": "2022-09-04T14:46:22.312435Z",
"structure_string": "Mg7 Sc1\n1.0\n0.000000 4.530934 4.530934\n4.530934 0.000000 4.530934\n4.530934 4.530934 0.000000\nMg Sc\n7 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Sc\n",
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{
"id": "mp-1187267",
"created_at": "2022-09-04T14:46:22.315308Z",
"structure_string": "Tb3 Ag1\n1.0\n4.800265 0.000000 0.000000\n0.000000 4.800265 0.000000\n0.000000 0.000000 4.800265\nTb Ag\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Ag\n",
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},
{
"id": "mp-1039765",
"created_at": "2022-09-04T14:47:13.557282Z",
"structure_string": "Ce3 Mg3\n1.0\n1.559551 -2.701221 0.000000\n1.559551 2.701221 0.000000\n0.000000 0.000000 17.667655\nCe Mg\n3 3\ndirect\n0.000000 0.000000 0.835406 Ce\n0.333333 0.666667 0.659427 Ce\n0.000000 0.000000 0.170919 Ce\n0.333333 0.666667 0.002302 Mg\n0.000000 0.000000 0.492474 Mg\n0.333333 0.666667 0.339472 Mg\n",
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{
"id": "mp-568593",
"created_at": "2022-09-04T14:46:22.377739Z",
"structure_string": "Pd68 Se22\n1.0\n5.610715 0.000000 0.000000\n0.000000 12.108240 -2.037554\n0.000000 -0.046926 21.827572\nPd Se\n68 22\ndirect\n0.571894 0.060314 0.449617 Pd\n0.889306 0.592216 0.478585 Pd\n0.389306 0.907784 0.021415 Pd\n0.579610 0.219347 0.743140 Pd\n0.890541 0.451845 0.174559 Pd\n0.086988 0.726318 0.370710 Pd\n0.702431 0.748978 0.584624 Pd\n0.351991 0.586548 0.713848 Pd\n0.797569 0.248978 0.084624 Pd\n0.071894 0.439686 0.050383 Pd\n0.814419 0.028023 0.104239 Pd\n0.297569 0.251022 0.415376 Pd\n0.926041 0.157271 0.855479 Pd\n0.220997 0.175590 0.533147 Pd\n0.624628 0.315308 0.521618 Pd\n0.079610 0.280653 0.756860 Pd\n0.408882 0.376357 0.165499 Pd\n0.647109 0.192134 0.207819 Pd\n0.648009 0.413452 0.286152 Pd\n0.920390 0.719347 0.243140 Pd\n0.591118 0.623643 0.834501 Pd\n0.375372 0.684692 0.478382 Pd\n0.609459 0.951845 0.674559 Pd\n0.586988 0.773682 0.129290 Pd\n0.110694 0.407784 0.521415 Pd\n0.851991 0.913452 0.786152 Pd\n0.148009 0.086548 0.213848 Pd\n0.091118 0.876357 0.665499 Pd\n0.573959 0.657271 0.355479 Pd\n0.295347 0.035099 0.774935 Pd\n0.814604 0.362935 0.404641 Pd\n0.579497 0.503326 0.066209 Pd\n0.875372 0.815308 0.021618 Pd\n0.202431 0.751022 0.915376 Pd\n0.748178 0.391313 0.844384 Pd\n0.920503 0.003326 0.566209 Pd\n0.204653 0.535099 0.274935 Pd\n0.390541 0.048155 0.325441 Pd\n0.314605 0.137065 0.095359 Pd\n0.352891 0.807866 0.792181 Pd\n0.913012 0.273682 0.629290 Pd\n0.185395 0.637065 0.595360 Pd\n0.704653 0.964901 0.225065 Pd\n0.248178 0.108687 0.655616 Pd\n0.426041 0.342729 0.644521 Pd\n0.428106 0.939686 0.550383 Pd\n0.314419 0.471977 0.395761 Pd\n0.751822 0.891313 0.344384 Pd\n0.928106 0.560314 0.949617 Pd\n0.147109 0.307866 0.292181 Pd\n0.079497 0.996674 0.433791 Pd\n0.109459 0.548155 0.825441 Pd\n0.795347 0.464901 0.725065 Pd\n0.779003 0.824410 0.466853 Pd\n0.852891 0.692134 0.707819 Pd\n0.413012 0.226318 0.870710 Pd\n0.073959 0.842729 0.144521 Pd\n0.685581 0.528023 0.604239 Pd\n0.251822 0.608687 0.155616 Pd\n0.124628 0.184692 0.978382 Pd\n0.685396 0.862935 0.904640 Pd\n0.420390 0.780653 0.256860 Pd\n0.420503 0.496674 0.933791 Pd\n0.610694 0.092216 0.978585 Pd\n0.279003 0.675590 0.033147 Pd\n0.908882 0.123643 0.334501 Pd\n0.720997 0.324410 0.966853 Pd\n0.185581 0.971977 0.895761 Pd\n0.588745 0.140040 0.588976 Se\n0.411255 0.859960 0.411024 Se\n0.049772 0.264426 0.178592 Se\n0.549772 0.235574 0.321408 Se\n0.911255 0.640040 0.088976 Se\n0.422212 0.963542 0.138776 Se\n0.913162 0.189051 0.454909 Se\n0.077788 0.463542 0.638776 Se\n0.088745 0.359960 0.911024 Se\n0.500000 0.500000 0.500000 Se\n0.584727 0.585665 0.227008 Se\n0.577788 0.036458 0.861224 Se\n0.586838 0.689051 0.954909 Se\n0.950228 0.735574 0.821408 Se\n0.084727 0.914335 0.272992 Se\n0.086838 0.810949 0.545091 Se\n0.450228 0.764426 0.678592 Se\n0.922212 0.536458 0.361224 Se\n0.413162 0.310949 0.045091 Se\n0.000000 0.000000 0.000000 Se\n0.915273 0.085665 0.727008 Se\n0.415273 0.414335 0.772992 Se\n",
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{
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"structure_string": "Os4 O8\n1.0\n4.927190 0.000000 0.000000\n0.000000 4.927190 0.000000\n0.000000 0.000000 4.927190\nOs O\n4 8\ndirect\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.150451 0.849549 0.349549 O\n0.849549 0.349549 0.150451 O\n0.349549 0.150451 0.849549 O\n0.650451 0.650451 0.650451 O\n0.849549 0.150451 0.650451 O\n0.150451 0.650451 0.849549 O\n0.650451 0.849549 0.150451 O\n0.349549 0.349549 0.349549 O\n",
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{
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"structure_string": "Zn2 Se2\n1.0\n4.107702 0.000000 0.000000\n0.000000 4.107702 0.000000\n0.000000 0.000000 6.070350\nZn Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.246280 Se\n0.500000 0.000000 0.753720 Se\n",
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{
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"structure_string": "Cu6 As2\n1.0\n4.341486 0.000000 0.000000\n0.000000 4.622823 0.000000\n0.000000 0.000000 5.296661\nCu As\n6 2\ndirect\n0.000000 0.996325 0.500000 Cu\n0.500000 0.336675 0.000000 Cu\n0.000000 0.504889 0.251420 Cu\n0.000000 0.504889 0.748580 Cu\n0.500000 0.828111 0.248580 Cu\n0.500000 0.828111 0.751420 Cu\n0.000000 0.996192 0.000000 As\n0.500000 0.336808 0.500000 As\n",
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{
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"created_at": "2022-09-04T14:46:27.840556Z",
"structure_string": "Al2 F6\n1.0\n1.298228 4.118762 7.700370\n-2.975498 4.153369 5.141499\n-1.413158 -4.151390 -2.602402\nAl F\n2 6\ndirect\n0.499876 0.749941 0.999739 Al\n0.499863 0.250059 0.999739 Al\n0.487288 0.000000 0.974576 F\n0.007459 0.931234 0.392420 F\n0.384962 0.068766 0.392420 F\n0.514222 0.500000 0.028444 F\n0.993023 0.567853 0.606331 F\n0.613308 0.432147 0.606331 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 3.0257559731508556,
"density_atomic": 0.08679320775139138,
"volume": 92.17311132128023,
"volume_molar": 6.9384931332987385,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.84862537,
"energy_per_atom": -6.23107817125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.07662537,
"band_gap": 7.4905,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.005000Z",
"spacegroup": 15
},
{
"id": "mp-849059",
"created_at": "2022-09-04T14:47:13.863841Z",
"structure_string": "Ni2 S4\n1.0\n3.529162 0.000000 0.000000\n0.000000 4.586230 0.000000\n0.000000 0.000000 5.609042\nNi S\n2 4\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.316537 0.889250 S\n0.000000 0.183463 0.389250 S\n0.000000 0.816537 0.610750 S\n0.500000 0.683463 0.110750 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 4.493079378846835,
"density_atomic": 0.0660899058517017,
"volume": 90.78542211065218,
"volume_molar": 9.112043181772728,
"formula_full": "Ni2 S4",
"formula_reduced": "NiS2",
"formula_anonymous": "AB2",
"energy": -31.53147416,
"energy_per_atom": -5.255245693333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.51947416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0242527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.471000Z",
"spacegroup": 58
},
{
"id": "mp-1769",
"created_at": "2022-09-04T14:47:13.878618Z",
"structure_string": "Sb2 Pd2\n1.0\n2.071896 -3.588629 0.000000\n2.071896 3.588629 0.000000\n0.000000 0.000000 5.681682\nSb Pd\n2 2\ndirect\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb",
"density": 8.969190247481327,
"density_atomic": 0.04734308545202715,
"volume": 84.4896347968957,
"volume_molar": 12.720211837697496,
"formula_full": "Sb2 Pd2",
"formula_reduced": "SbPd",
"formula_anonymous": "AB",
"energy": -20.76801466,
"energy_per_atom": -5.192003665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.38401466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.952000Z",
"spacegroup": 194
}
]
}