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{
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"results": [
{
"id": "mp-1079169",
"created_at": "2022-09-04T14:42:21.665578Z",
"structure_string": "Ba2 Nd1 Ir1 O6\n1.0\n0.000000 4.296245 4.296245\n4.296245 0.000000 4.296245\n4.296245 4.296245 0.000000\nBa Nd Ir O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ir\n0.730951 0.730951 0.269049 O\n0.269049 0.730951 0.269049 O\n0.730951 0.269049 0.269049 O\n0.269049 0.269049 0.730951 O\n0.730951 0.269049 0.730951 O\n0.269049 0.730951 0.730951 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 158.59778397475378,
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"formula_full": "Ba2 Nd1 Ir1 O6",
"formula_reduced": "Ba2NdIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1407285",
"created_at": "2022-09-04T14:42:22.048305Z",
"structure_string": "Zn4 Cu4 O8\n1.0\n2.945296 0.000000 0.000000\n-0.508569 8.082537 0.000000\n-1.308341 -0.213924 8.076457\nZn Cu O\n4 4 8\ndirect\n0.658454 0.925703 0.238696 Zn\n0.384642 0.094378 0.787883 Zn\n0.179686 0.296244 0.125353 Zn\n0.833897 0.726910 0.902205 Zn\n0.205787 0.815933 0.576855 Cu\n0.230944 0.602392 0.276186 Cu\n0.755285 0.419001 0.758985 Cu\n0.822783 0.204787 0.448708 Cu\n0.400839 0.262854 0.596607 O\n0.279409 0.583850 0.801579 O\n0.737562 0.432918 0.230715 O\n0.629633 0.756443 0.427941 O\n0.790441 0.905449 0.728016 O\n0.076323 0.798902 0.124334 O\n0.238498 0.113976 0.299694 O\n0.968208 0.220928 0.901859 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-O-Zn",
"density": 5.56048648041423,
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"volume": 192.26380552070881,
"volume_molar": 7.236498124368586,
"formula_full": "Zn4 Cu4 O8",
"formula_reduced": "ZnCuO2",
"formula_anonymous": "ABC2",
"energy": -79.76632948,
"energy_per_atom": -4.9853955925,
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"energy_uncorrected": -74.27032948,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.121000Z",
"spacegroup": 1
},
{
"id": "mp-1223064",
"created_at": "2022-09-04T14:42:21.893485Z",
"structure_string": "La3 Gd1 Cl4 O4\n1.0\n4.095871 0.000000 0.000000\n0.000000 6.950729 0.000000\n0.000000 0.000000 8.189755\nLa Gd Cl O\n3 1 4 4\ndirect\n0.000000 0.177735 0.500000 La\n0.500000 0.825747 0.751632 La\n0.500000 0.825747 0.248368 La\n0.000000 0.162457 0.000000 Gd\n0.000000 0.627509 0.000000 Cl\n0.000000 0.632256 0.500000 Cl\n0.500000 0.368139 0.752783 Cl\n0.500000 0.368139 0.247217 Cl\n0.500000 0.006176 0.000000 O\n0.500000 0.000160 0.500000 O\n0.000000 0.002968 0.755214 O\n0.000000 0.002968 0.244786 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Gd",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-La-O",
"density": 5.553559525892227,
"density_atomic": 0.05146757545750015,
"volume": 233.15650471837588,
"volume_molar": 11.700844087697199,
"formula_full": "La3 Gd1 Cl4 O4",
"formula_reduced": "La3Gd(ClO)4",
"formula_anonymous": "AB3C4D4",
"energy": -98.89076792,
"energy_per_atom": -8.240897326666667,
"energy_above_hull": null,
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"energy_uncorrected": -93.68676792,
"band_gap": 3.1135,
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"updated_at": "2021-11-28T01:35:42.990000Z",
"spacegroup": 25
},
{
"id": "mp-1099788",
"created_at": "2022-09-04T14:42:21.900198Z",
"structure_string": "Sr2 Ca6 Mn7 Fe1 O24\n1.0\n5.425772 -5.427349 0.000000\n5.425772 5.427349 0.000000\n0.000000 0.000000 7.673094\nSr Ca Mn Fe O\n2 6 7 1 24\ndirect\n0.249837 0.249837 0.750137 Sr\n0.249837 0.249837 0.249863 Sr\n0.750092 0.249939 0.750003 Ca\n0.750098 0.750098 0.750071 Ca\n0.249939 0.750092 0.750003 Ca\n0.750092 0.249939 0.249997 Ca\n0.750098 0.750098 0.249929 Ca\n0.249939 0.750092 0.249997 Ca\n0.501207 0.998612 0.000000 Mn\n0.998612 0.501207 0.000000 Mn\n0.501127 0.501127 0.000000 Mn\n0.998558 0.998558 0.500000 Mn\n0.501085 0.998782 0.500000 Mn\n0.998782 0.501085 0.500000 Mn\n0.501225 0.501225 0.500000 Mn\n0.998655 0.998655 0.000000 Fe\n0.996678 0.996678 0.745412 O\n0.503551 0.996529 0.749178 O\n0.996529 0.503551 0.749178 O\n0.503489 0.503489 0.749724 O\n0.996678 0.996678 0.254588 O\n0.503551 0.996529 0.250822 O\n0.996529 0.503551 0.250822 O\n0.503489 0.503489 0.250276 O\n0.994414 0.254503 0.000000 O\n0.506284 0.250866 0.000000 O\n0.998770 0.745290 0.000000 O\n0.500958 0.749180 0.000000 O\n0.993672 0.250827 0.500000 O\n0.506349 0.250308 0.500000 O\n0.999270 0.749187 0.500000 O\n0.500707 0.749733 0.500000 O\n0.745290 0.998770 0.000000 O\n0.254503 0.994414 0.000000 O\n0.749180 0.500958 0.000000 O\n0.250866 0.506284 0.000000 O\n0.749187 0.999270 0.500000 O\n0.250827 0.993672 0.500000 O\n0.749733 0.500707 0.500000 O\n0.250308 0.506349 0.500000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.556776444508056,
"density_atomic": 0.08851363731644608,
"volume": 451.907764867865,
"volume_molar": 6.803630426428166,
"formula_full": "Sr2 Ca6 Mn7 Fe1 O24",
"formula_reduced": "Sr2Ca6Mn7FeO24",
"formula_anonymous": "AB2C6D7E24",
"energy": -302.65818390000004,
"energy_per_atom": -7.566454597500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:50.377000Z",
"spacegroup": 38
},
{
"id": "mp-1100746",
"created_at": "2022-09-04T14:42:21.904705Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443826 4.905260 0.000000\n-1.443826 4.905260 0.000000\n0.000000 3.085461 20.506228\nLi Mn Co O\n9 2 5 16\ndirect\n0.246926 0.246926 0.818636 Li\n0.735670 0.735670 0.945227 Li\n0.264330 0.264330 0.054773 Li\n0.753074 0.753074 0.181364 Li\n0.248921 0.248921 0.312587 Li\n0.749881 0.749881 0.441076 Li\n0.250119 0.250119 0.558924 Li\n0.751079 0.751079 0.687413 Li\n0.000000 0.000000 0.000000 Li\n0.999091 0.999091 0.751167 Mn\n0.000909 0.000909 0.248833 Mn\n0.488286 0.488286 0.886900 Co\n0.511714 0.511714 0.113100 Co\n0.500189 0.500189 0.375583 Co\n0.000000 0.000000 0.500000 Co\n0.499811 0.499811 0.624417 Co\n0.386200 0.386200 0.723142 O\n0.894286 0.894286 0.836426 O\n0.375432 0.375432 0.962371 O\n0.886038 0.886038 0.097981 O\n0.387149 0.387149 0.225314 O\n0.893649 0.893649 0.340298 O\n0.382849 0.382849 0.470311 O\n0.886003 0.886003 0.595210 O\n0.113962 0.113962 0.902019 O\n0.624568 0.624568 0.037629 O\n0.105714 0.105714 0.163574 O\n0.613800 0.613800 0.276858 O\n0.113997 0.113997 0.404790 O\n0.617151 0.617151 0.529689 O\n0.106351 0.106351 0.659702 O\n0.612851 0.612851 0.774686 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.133287429924313,
"density_atomic": 0.11016846816771406,
"volume": 290.46423656617486,
"volume_molar": 5.466301619835763,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.8039395,
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"updated_at": "2021-11-28T01:35:46.391000Z",
"spacegroup": 12
},
{
"id": "mp-1228444",
"created_at": "2022-09-04T14:42:22.088853Z",
"structure_string": "Ba2 Fe2 P6 H4 O22\n1.0\n0.076435 -0.004311 6.973898\n7.740220 -0.030843 -0.844884\n-2.781081 8.205139 -1.747270\nBa Fe P H O\n2 2 6 4 22\ndirect\n0.330300 0.169050 0.837826 Ba\n0.668393 0.830435 0.156333 Ba\n0.493578 0.498485 0.495463 Fe\n0.002519 0.501461 0.003625 Fe\n0.779023 0.202771 0.626874 P\n0.216409 0.803247 0.376350 P\n0.898434 0.739127 0.768338 P\n0.094909 0.249868 0.223877 P\n0.290478 0.644008 0.801608 P\n0.707986 0.354207 0.195395 P\n0.652069 0.948160 0.661590 H\n0.346823 0.050690 0.334869 H\n0.981559 0.012559 0.499605 H\n0.995424 0.994168 0.982870 H\n0.373911 0.496644 0.688674 O\n0.623554 0.501035 0.308645 O\n0.851686 0.659202 0.898339 O\n0.146523 0.334198 0.096560 O\n0.661726 0.331356 0.565231 O\n0.332004 0.671635 0.438127 O\n0.067107 0.642836 0.694874 O\n0.931007 0.354584 0.300731 O\n0.845688 0.071234 0.482762 O\n0.144463 0.935128 0.512040 O\n0.719147 0.721130 0.630833 O\n0.276472 0.272500 0.362420 O\n0.625437 0.075333 0.678522 O\n0.374469 0.924169 0.321488 O\n0.260931 0.583666 0.949827 O\n0.738542 0.415743 0.047773 O\n0.410061 0.834048 0.859654 O\n0.586131 0.165037 0.136239 O\n0.955286 0.295723 0.773524 O\n0.046208 0.702665 0.224011 O\n0.990910 0.945162 0.850487 O\n0.999832 0.048734 0.139615 O\n",
"nsites": 36,
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"elements": [
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"H",
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],
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"density": 3.4810342727061663,
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"volume": 442.7767044954667,
"volume_molar": 7.406843443668403,
"formula_full": "Ba2 Fe2 P6 H4 O22",
"formula_reduced": "BaFeP3H2O11",
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"energy": -265.95099481,
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"updated_at": "2021-11-28T01:35:47.204000Z",
"spacegroup": 1
},
{
"id": "mp-1044085",
"created_at": "2022-09-04T14:42:21.916009Z",
"structure_string": "Mg2 P8 W6 O28\n1.0\n7.701917 0.000000 0.000000\n0.000000 7.578679 0.000000\n0.000000 2.658424 9.187276\nMg P W O\n2 8 6 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.942571 0.419105 0.703360 P\n0.442571 0.580895 0.796640 P\n0.057429 0.580895 0.296640 P\n0.557429 0.419105 0.203360 P\n0.225011 0.116266 0.675792 P\n0.725011 0.883734 0.824208 P\n0.774989 0.883734 0.324208 P\n0.274989 0.116266 0.175792 P\n0.148335 0.812369 0.520643 W\n0.648335 0.187631 0.979357 W\n0.851665 0.187631 0.479357 W\n0.351665 0.812369 0.020643 W\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.382139 0.227618 0.586330 O\n0.882139 0.772382 0.913670 O\n0.617861 0.772382 0.413670 O\n0.117861 0.227618 0.086330 O\n0.383321 0.633992 0.633725 O\n0.883321 0.366008 0.866275 O\n0.616679 0.366008 0.366275 O\n0.116679 0.633992 0.133725 O\n0.795804 0.376194 0.607226 O\n0.295804 0.623806 0.892774 O\n0.204196 0.623806 0.392774 O\n0.704196 0.376194 0.107226 O\n0.114764 0.314983 0.685076 O\n0.614764 0.685017 0.814924 O\n0.885236 0.685017 0.314924 O\n0.385236 0.314983 0.185076 O\n0.512524 0.622715 0.165771 O\n0.012524 0.377285 0.334229 O\n0.487476 0.377285 0.834229 O\n0.987476 0.622715 0.665771 O\n0.781651 0.972973 0.152712 O\n0.281651 0.027027 0.347288 O\n0.218349 0.027027 0.847288 O\n0.718349 0.972973 0.652712 O\n0.434562 0.045134 0.102143 O\n0.934562 0.954866 0.397857 O\n0.565438 0.954866 0.897857 O\n0.065438 0.045134 0.602143 O\n",
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"density_atomic": 0.08204905176196589,
"volume": 536.2645765565854,
"volume_molar": 7.339683555967167,
"formula_full": "Mg2 P8 W6 O28",
"formula_reduced": "MgP4W3O14",
"formula_anonymous": "AB3C4D14",
"energy": -353.20791570999995,
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"spacegroup": 14
},
{
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{
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