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{
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"results": [
{
"id": "mp-1208976",
"created_at": "2022-09-04T14:46:55.120705Z",
"structure_string": "Sm16 Mg4 Ni4\n1.0\n0.000000 6.949611 6.949611\n6.949611 0.000000 6.949611\n6.949611 6.949611 0.000000\nSm Mg Ni\n16 4 4\ndirect\n0.596632 0.596632 0.596632 Sm\n0.596632 0.596632 0.210103 Sm\n0.596632 0.210103 0.596632 Sm\n0.210103 0.596632 0.596632 Sm\n0.061632 0.438368 0.438368 Sm\n0.438368 0.061632 0.061632 Sm\n0.438368 0.061632 0.438368 Sm\n0.061632 0.438368 0.061632 Sm\n0.438368 0.438368 0.061632 Sm\n0.061632 0.061632 0.438368 Sm\n0.185913 0.814087 0.814087 Sm\n0.814087 0.185913 0.185913 Sm\n0.814087 0.185913 0.814087 Sm\n0.185913 0.814087 0.185913 Sm\n0.814087 0.814087 0.185913 Sm\n0.185913 0.185913 0.814087 Sm\n0.829937 0.829937 0.829937 Mg\n0.829937 0.829937 0.510189 Mg\n0.829937 0.510189 0.829937 Mg\n0.510189 0.829937 0.829937 Mg\n0.392079 0.392079 0.392079 Ni\n0.392079 0.392079 0.823764 Ni\n0.392079 0.823764 0.392079 Ni\n0.823764 0.392079 0.392079 Ni\n",
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"formula_full": "Sm16 Mg4 Ni4",
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{
"id": "mp-685155",
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"structure_string": "Zr2 Cl6\n1.0\n6.782675 -3.131558 0.000000\n6.782675 3.131558 0.000000\n5.336836 0.000000 5.227765\nZr Cl\n2 6\ndirect\n0.333343 0.333343 0.333343 Zr\n0.666657 0.666657 0.666657 Zr\n0.077343 0.416763 0.738459 Cl\n0.261541 0.922657 0.583237 Cl\n0.416763 0.738459 0.077343 Cl\n0.583237 0.261541 0.922657 Cl\n0.738459 0.077343 0.416763 Cl\n0.922657 0.583237 0.261541 Cl\n",
"nsites": 8,
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"elements": [
"Zr",
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],
"chemical_system": "Cl-Zr",
"density": 2.954752769184344,
"density_atomic": 0.036023214736444154,
"volume": 222.0790137285143,
"volume_molar": 16.717388506438567,
"formula_full": "Zr2 Cl6",
"formula_reduced": "ZrCl3",
"formula_anonymous": "AB3",
"energy": -45.24767181,
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"updated_at": "2021-11-28T01:37:42.390000Z",
"spacegroup": 148
},
{
"id": "mp-1397283",
"created_at": "2022-09-04T14:46:55.125878Z",
"structure_string": "Mn2 S4\n1.0\n-2.719785 2.719785 4.764179\n2.719785 -2.719785 4.764179\n2.719785 2.719785 -4.764179\nMn S\n2 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.875000 0.928862 0.553862 S\n0.071138 0.625000 0.946138 S\n0.375000 0.321138 0.446138 S\n0.678862 0.125000 0.053862 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mn-S",
"density": 2.80515656561601,
"density_atomic": 0.04256317729366178,
"volume": 140.9669198002631,
"volume_molar": 14.148710559013592,
"formula_full": "Mn2 S4",
"formula_reduced": "MnS2",
"formula_anonymous": "AB2",
"energy": -38.35599195,
"energy_per_atom": -6.392665325,
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"updated_at": "2021-11-28T01:37:44.494000Z",
"spacegroup": 122
},
{
"id": "mp-1176478",
"created_at": "2022-09-04T14:46:54.816806Z",
"structure_string": "Mn3 Co1 Ni2 P6 O24\n1.0\n7.241328 -4.280666 0.000000\n7.241328 4.280666 0.000000\n4.710840 0.000000 6.969141\nMn Co Ni P O\n3 1 2 6 24\ndirect\n0.141703 0.141703 0.141703 Mn\n0.358456 0.358456 0.358456 Mn\n0.642283 0.642283 0.642283 Mn\n0.856646 0.856646 0.856646 Co\n0.997889 0.997889 0.997889 Ni\n0.500813 0.500813 0.500813 Ni\n0.750062 0.043672 0.455785 P\n0.043672 0.455785 0.750062 P\n0.455785 0.750062 0.043672 P\n0.542862 0.249296 0.959529 P\n0.959529 0.542862 0.249296 P\n0.249296 0.959529 0.542862 P\n0.312977 0.121194 0.506113 O\n0.506113 0.312977 0.121194 O\n0.909612 0.060219 0.254583 O\n0.121194 0.506113 0.312977 O\n0.812752 0.012707 0.613332 O\n0.584626 0.244619 0.442602 O\n0.060219 0.254583 0.909612 O\n0.244619 0.442602 0.584626 O\n0.383291 0.188144 0.990531 O\n0.442602 0.584626 0.244619 O\n0.741495 0.090200 0.943584 O\n0.990531 0.383291 0.188144 O\n0.012707 0.613332 0.812752 O\n0.254583 0.909612 0.060219 O\n0.554029 0.413774 0.760228 O\n0.613332 0.812752 0.012707 O\n0.760228 0.554029 0.413774 O\n0.943584 0.741495 0.090200 O\n0.413774 0.760228 0.554029 O\n0.188144 0.990531 0.383291 O\n0.885463 0.488176 0.686753 O\n0.090200 0.943584 0.741495 O\n0.488176 0.686753 0.885463 O\n0.686753 0.885463 0.488176 O\n",
"nsites": 36,
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"elements": [
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"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Mn-Ni-O-P",
"density": 3.501149800046778,
"density_atomic": 0.08332276842126662,
"volume": 432.0547754485274,
"volume_molar": 7.227485204947845,
"formula_full": "Mn3 Co1 Ni2 P6 O24",
"formula_reduced": "Mn3CoNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -276.73318674,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.354000Z",
"spacegroup": 146
},
{
"id": "mp-1191393",
"created_at": "2022-09-04T14:46:55.130395Z",
"structure_string": "Sm2 Si4 Ni18\n1.0\n-4.896143 4.896143 3.086451\n4.896143 -4.896143 3.086451\n4.896143 4.896143 -3.086451\nSm Si Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.625000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.688178 0.016138 0.079292 Ni\n0.688178 0.608885 0.672039 Ni\n0.266138 0.438178 0.579292 Ni\n0.266138 0.686846 0.827961 Ni\n0.936846 0.016138 0.327961 Ni\n0.936846 0.608885 0.920708 Ni\n0.858885 0.438178 0.172039 Ni\n0.858885 0.686846 0.420708 Ni\n0.561822 0.733862 0.420708 Ni\n0.561822 0.141115 0.827961 Ni\n0.983862 0.311822 0.920708 Ni\n0.983862 0.063154 0.672039 Ni\n0.313154 0.733862 0.172039 Ni\n0.313154 0.141115 0.579292 Ni\n0.391115 0.311822 0.327961 Ni\n0.391115 0.063154 0.079292 Ni\n",
"nsites": 24,
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"elements": [
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"Si",
"Ni"
],
"chemical_system": "Ni-Si-Sm",
"density": 8.245251170266066,
"density_atomic": 0.08109305776008167,
"volume": 295.9562835946492,
"volume_molar": 7.426209994222735,
"formula_full": "Sm2 Si4 Ni18",
"formula_reduced": "SmSi2Ni9",
"formula_anonymous": "AB2C9",
"energy": -146.59267883,
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"updated_at": "2021-11-28T01:37:48.312000Z",
"spacegroup": 141
},
{
"id": "mp-1185876",
"created_at": "2022-09-04T14:46:55.181772Z",
"structure_string": "Mg2 Hg4\n1.0\n1.752089 -7.847085 0.000000\n1.752089 7.847085 0.000000\n0.000000 0.000000 5.046328\nMg Hg\n2 4\ndirect\n0.608468 0.391532 0.250000 Mg\n0.391532 0.608468 0.750000 Mg\n0.272160 0.727840 0.250000 Hg\n0.942913 0.057087 0.250000 Hg\n0.727840 0.272160 0.750000 Hg\n0.057087 0.942913 0.750000 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.183412974600557,
"density_atomic": 0.0432395593532894,
"volume": 138.7618211133217,
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"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
"energy": -5.03049026,
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"updated_at": "2021-11-28T01:37:44.617000Z",
"spacegroup": 63
},
{
"id": "mp-770526",
"created_at": "2022-09-04T14:46:55.415653Z",
"structure_string": "Li12 Fe4 B8 S2 O32\n1.0\n0.000000 6.711513 6.711513\n6.711513 0.000000 6.711513\n6.711513 6.711513 0.000000\nLi Fe B S O\n12 4 8 2 32\ndirect\n0.280550 0.280550 0.719450 Li\n0.969450 0.530550 0.530550 Li\n0.280550 0.719450 0.280550 Li\n0.719450 0.280550 0.719450 Li\n0.530550 0.969450 0.969450 Li\n0.530550 0.530550 0.969450 Li\n0.719450 0.719450 0.280550 Li\n0.719450 0.280550 0.280550 Li\n0.530550 0.969450 0.530550 Li\n0.969450 0.530550 0.969450 Li\n0.280550 0.719450 0.719450 Li\n0.969450 0.969450 0.530550 Li\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.280017 0.906661 0.906661 B\n0.906661 0.280017 0.906661 B\n0.906661 0.906661 0.906661 B\n0.906661 0.906661 0.280017 B\n0.343339 0.343339 0.969983 B\n0.343339 0.343339 0.343339 B\n0.343339 0.969983 0.343339 B\n0.969983 0.343339 0.343339 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.206354 0.495178 0.330198 O\n0.968271 0.330198 0.495178 O\n0.281729 0.043646 0.919802 O\n0.043646 0.281729 0.754822 O\n0.281729 0.754822 0.043646 O\n0.564331 0.564331 0.307006 O\n0.919802 0.043646 0.754822 O\n0.564331 0.564331 0.564331 O\n0.564331 0.307006 0.564331 O\n0.919802 0.281729 0.043646 O\n0.754822 0.281729 0.919802 O\n0.307006 0.564331 0.564331 O\n0.043646 0.919802 0.281729 O\n0.754822 0.919802 0.043646 O\n0.919802 0.754822 0.281729 O\n0.495178 0.206354 0.968271 O\n0.754822 0.043646 0.281729 O\n0.330198 0.495178 0.968271 O\n0.495178 0.330198 0.206354 O\n0.206354 0.330198 0.968271 O\n0.942994 0.685669 0.685669 O\n0.495178 0.968271 0.330198 O\n0.330198 0.968271 0.206354 O\n0.685669 0.942994 0.685669 O\n0.685669 0.685669 0.685669 O\n0.330198 0.206354 0.495178 O\n0.685669 0.685669 0.942994 O\n0.968271 0.495178 0.206354 O\n0.206354 0.968271 0.495178 O\n0.968271 0.206354 0.330198 O\n0.281729 0.919802 0.754822 O\n0.043646 0.754822 0.919802 O\n",
"nsites": 58,
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],
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"density": 2.6619685739307677,
"density_atomic": 0.09592607849880046,
"volume": 604.632242948671,
"volume_molar": 6.2778973708127825,
"formula_full": "Li12 Fe4 B8 S2 O32",
"formula_reduced": "Li6Fe2B4SO16",
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"energy": -408.71388816,
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"spacegroup": 203
},
{
"id": "mp-727170",
"created_at": "2022-09-04T14:46:55.138340Z",
"structure_string": "K2 Cr4 Fe2 O18\n1.0\n0.000000 5.576722 0.000000\n-0.032756 0.000000 7.892283\n9.434420 0.000000 -1.896478\nK Cr Fe O\n2 4 2 18\ndirect\n0.250000 0.577413 0.212985 K\n0.750000 0.422587 0.787015 K\n0.250000 0.656649 0.649166 Cr\n0.750000 0.343351 0.350834 Cr\n0.250000 0.157603 0.878788 Cr\n0.750000 0.842397 0.121212 Cr\n0.250000 0.087436 0.230437 Fe\n0.750000 0.912564 0.769563 Fe\n0.250000 0.719455 0.497930 O\n0.750000 0.280545 0.502070 O\n0.250000 0.446827 0.624326 O\n0.750000 0.553173 0.375674 O\n0.501641 0.730565 0.743348 O\n0.001641 0.269435 0.256652 O\n0.498359 0.269435 0.256652 O\n0.998359 0.730565 0.743348 O\n0.250000 0.061977 0.017754 O\n0.750000 0.938023 0.982246 O\n0.250000 0.366322 0.932829 O\n0.750000 0.633678 0.067171 O\n0.500382 0.100087 0.782365 O\n0.000382 0.899913 0.217635 O\n0.499618 0.899913 0.217635 O\n0.999618 0.100087 0.782365 O\n0.250000 0.099953 0.450048 O\n0.750000 0.900047 0.549952 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cr-Fe-K-O",
"density": 2.7450504455157785,
"density_atomic": 0.06266701067209432,
"volume": 414.89133949671265,
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"formula_full": "K2 Cr4 Fe2 O18",
"formula_reduced": "KCr2FeO9",
"formula_anonymous": "ABC2D9",
"energy": -185.63089978,
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},
{
"id": "mp-1209944",
"created_at": "2022-09-04T14:46:54.331971Z",
"structure_string": "Nd6 Al24 Ru8\n1.0\n4.445848 -7.700435 0.000000\n4.445848 7.700435 0.000000\n0.000000 0.000000 9.680195\nNd Al Ru\n6 24 8\ndirect\n0.192321 0.384641 0.250000 Nd\n0.807679 0.615359 0.750000 Nd\n0.615359 0.807679 0.250000 Nd\n0.384641 0.192321 0.750000 Nd\n0.192321 0.807679 0.250000 Nd\n0.807679 0.192321 0.750000 Nd\n0.333333 0.666667 0.010297 Al\n0.666667 0.333333 0.989703 Al\n0.666667 0.333333 0.510297 Al\n0.333333 0.666667 0.489703 Al\n0.162204 0.324408 0.575980 Al\n0.837796 0.675592 0.424020 Al\n0.675592 0.837796 0.575980 Al\n0.837796 0.675592 0.075980 Al\n0.324408 0.162204 0.424020 Al\n0.162204 0.324408 0.924020 Al\n0.162204 0.837796 0.575980 Al\n0.324408 0.162204 0.075980 Al\n0.837796 0.162204 0.424020 Al\n0.675592 0.837796 0.924020 Al\n0.837796 0.162204 0.075980 Al\n0.162204 0.837796 0.924020 Al\n0.562290 0.124580 0.250000 Al\n0.437710 0.875420 0.750000 Al\n0.875420 0.437710 0.250000 Al\n0.124580 0.562290 0.750000 Al\n0.562290 0.437710 0.250000 Al\n0.437710 0.562290 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 38,
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],
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"volume": 662.8022458452989,
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"formula_full": "Nd6 Al24 Ru8",
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"spacegroup": 194
},
{
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"updated_at": "2021-11-28T01:37:45.110000Z",
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{
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{
"id": "mp-22972",
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"structure_string": "Tb6 Fe1 Bi2\n1.0\n4.198385 -7.271817 0.000000\n4.198385 7.271817 0.000000\n0.000000 0.000000 4.166942\nTb Fe Bi\n6 1 2\ndirect\n0.229746 0.000000 0.000000 Tb\n0.000000 0.606787 0.500000 Tb\n0.393213 0.393213 0.500000 Tb\n0.770254 0.770254 0.000000 Tb\n0.000000 0.229746 0.000000 Tb\n0.606787 0.000000 0.500000 Tb\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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"formula_full": "Tb6 Fe1 Bi2",
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"updated_at": "2021-11-28T01:37:45.565000Z",
"spacegroup": 189
}
]
}