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{
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"results": [
{
"id": "mp-774318",
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"structure_string": "Li10 Fe3 Co3 Ni2 O16\n1.0\n5.866228 0.000000 0.000000\n-2.909854 5.105889 0.000000\n-0.041987 -0.119745 9.715061\nLi Fe Co Ni O\n10 3 3 2 16\ndirect\n0.992340 0.980200 0.514075 Li\n0.982624 0.986353 0.019931 Li\n0.181523 0.801933 0.942183 Li\n0.365669 0.183677 0.441564 Li\n0.578051 0.776641 0.947265 Li\n0.176455 0.364783 0.943375 Li\n0.772895 0.583610 0.443380 Li\n0.317937 0.644460 0.717651 Li\n0.645147 0.319294 0.217729 Li\n0.799190 0.186690 0.436206 Li\n0.820268 0.646125 0.715748 Fe\n0.820097 0.151169 0.713838 Fe\n0.641712 0.817685 0.216284 Fe\n0.328782 0.152612 0.713023 Co\n0.151446 0.821533 0.213046 Co\n0.151575 0.325632 0.212661 Co\n0.660994 0.323208 0.972722 Ni\n0.320998 0.657768 0.468733 Ni\n0.007086 0.994505 0.825750 O\n0.996859 0.999096 0.321226 O\n0.304612 0.147591 0.101393 O\n0.157789 0.826678 0.600167 O\n0.493608 0.471218 0.832072 O\n0.007572 0.504329 0.327082 O\n0.304596 0.648107 0.100710 O\n0.648686 0.311862 0.595347 O\n0.497367 0.004195 0.832346 O\n0.468988 0.973666 0.330737 O\n0.156234 0.304405 0.596620 O\n0.824309 0.665032 0.097320 O\n0.468446 0.490653 0.329393 O\n0.977909 0.479612 0.833186 O\n0.667688 0.818594 0.591359 O\n0.825373 0.153123 0.098499 O\n",
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},
{
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"structure_string": "Dy1 Au2\n1.0\n-1.877879 1.877879 4.536955\n1.877879 -1.877879 4.536955\n1.877879 1.877879 -4.536955\nDy Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.664588 0.664588 0.000000 Au\n0.335412 0.335412 0.000000 Au\n",
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"updated_at": "2021-11-28T01:35:23.730000Z",
"spacegroup": 139
},
{
"id": "mp-978034",
"created_at": "2022-09-04T14:41:30.681560Z",
"structure_string": "Rb3 Sm1\n1.0\n6.431041 0.000000 0.000000\n0.000000 6.431041 0.000000\n0.000000 0.000000 6.431041\nRb Sm\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sm\n",
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},
{
"id": "mp-554507",
"created_at": "2022-09-04T14:41:30.685973Z",
"structure_string": "Na4 Al2 Ni2 F14\n1.0\n-3.568549 3.713529 5.082335\n3.568549 -3.713529 5.082335\n3.568549 3.713529 -5.082335\nNa Al Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.677772 0.925754 0.378709 F\n0.047045 0.425754 0.247982 F\n0.878405 0.750000 0.128405 F\n0.694660 0.415873 0.278786 F\n0.677772 0.299063 0.752018 F\n0.637087 0.915873 0.721214 F\n0.121595 0.250000 0.871595 F\n0.305340 0.584127 0.721214 F\n0.362913 0.084127 0.278786 F\n0.322228 0.700937 0.247982 F\n0.047045 0.799063 0.621291 F\n0.322228 0.074246 0.621291 F\n0.952955 0.574246 0.752018 F\n0.952955 0.200937 0.378709 F\n",
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"formula_full": "Na4 Al2 Ni2 F14",
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"spacegroup": 74
},
{
"id": "mp-1018099",
"created_at": "2022-09-04T14:41:31.031896Z",
"structure_string": "Ba2 N1 Cl1\n1.0\n7.781083 -2.078556 0.000000\n7.781083 2.078556 0.000000\n7.225840 0.000000 3.557090\nBa N Cl\n2 1 1\ndirect\n0.231392 0.231392 0.231392 Ba\n0.768608 0.768608 0.768608 Ba\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"density": 4.677565301589107,
"density_atomic": 0.03476429002537818,
"volume": 115.06059801825296,
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"formula_full": "Ba2 N1 Cl1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:20.541000Z",
"spacegroup": 166
},
{
"id": "mp-1209966",
"created_at": "2022-09-04T14:41:30.623999Z",
"structure_string": "Nd3 P6 Pd20\n1.0\n0.000000 6.190978 6.190978\n6.190978 0.000000 6.190978\n6.190978 6.190978 0.000000\nNd P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Nd\n0.738275 0.261725 0.261725 P\n0.261725 0.738275 0.738275 P\n0.261725 0.738275 0.261725 P\n0.738275 0.261725 0.738275 P\n0.261725 0.261725 0.738275 P\n0.738275 0.738275 0.261725 P\n0.386324 0.386324 0.386324 Pd\n0.613676 0.613676 0.613676 Pd\n0.386324 0.386324 0.841029 Pd\n0.386324 0.841029 0.386324 Pd\n0.613676 0.613676 0.158971 Pd\n0.613676 0.158971 0.613676 Pd\n0.841029 0.386324 0.386324 Pd\n0.158971 0.613676 0.613676 Pd\n0.347229 0.000000 0.000000 Pd\n0.652771 0.000000 0.000000 Pd\n0.000000 0.347229 0.652771 Pd\n0.000000 0.652771 0.347229 Pd\n0.000000 0.347229 0.000000 Pd\n0.652771 0.000000 0.347229 Pd\n0.000000 0.652771 0.000000 Pd\n0.347229 0.000000 0.652771 Pd\n0.000000 0.000000 0.347229 Pd\n0.000000 0.000000 0.652771 Pd\n0.652771 0.347229 0.000000 Pd\n0.347229 0.652771 0.000000 Pd\n",
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"formula_full": "Nd3 P6 Pd20",
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"formula_anonymous": "A3B6C20",
"energy": -170.72486425,
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{
"id": "mp-1245612",
"created_at": "2022-09-04T14:41:30.627383Z",
"structure_string": "Mn28 Si4 N24\n1.0\n8.621128 0.000000 0.000000\n0.000000 5.913725 0.000000\n0.000000 0.000000 10.522933\nMn Si N\n28 4 24\ndirect\n0.002695 0.671493 0.966988 Mn\n0.497305 0.828507 0.466988 Mn\n0.502695 0.828507 0.033012 Mn\n0.997305 0.671493 0.533012 Mn\n0.997305 0.328507 0.033012 Mn\n0.502695 0.171493 0.533012 Mn\n0.497305 0.171493 0.966988 Mn\n0.002695 0.328507 0.466988 Mn\n0.246825 0.695833 0.660037 Mn\n0.253175 0.804167 0.160037 Mn\n0.746825 0.804167 0.339963 Mn\n0.753175 0.695833 0.839963 Mn\n0.753175 0.304167 0.339963 Mn\n0.746825 0.195833 0.839963 Mn\n0.253175 0.195833 0.660037 Mn\n0.246825 0.304167 0.160037 Mn\n0.296656 0.691376 0.911756 Mn\n0.203344 0.808624 0.411756 Mn\n0.796656 0.808624 0.088244 Mn\n0.703344 0.691376 0.588244 Mn\n0.703344 0.308624 0.088244 Mn\n0.796656 0.191376 0.588244 Mn\n0.203344 0.191376 0.911756 Mn\n0.296656 0.308624 0.411756 Mn\n0.000000 0.449937 0.750000 Mn\n0.500000 0.050063 0.250000 Mn\n0.000000 0.550063 0.250000 Mn\n0.500000 0.949937 0.750000 Mn\n0.000000 0.959447 0.750000 Si\n0.500000 0.540553 0.250000 Si\n0.000000 0.040553 0.250000 Si\n0.500000 0.459447 0.750000 Si\n0.115386 0.728204 0.811465 N\n0.384614 0.771796 0.311465 N\n0.615386 0.771796 0.188535 N\n0.884614 0.728204 0.688535 N\n0.884614 0.271796 0.188535 N\n0.615386 0.228204 0.688535 N\n0.384614 0.228204 0.811465 N\n0.115386 0.271796 0.311465 N\n0.203712 0.541790 0.507373 N\n0.296288 0.958210 0.007373 N\n0.703712 0.958210 0.492627 N\n0.796288 0.541790 0.992627 N\n0.796288 0.458210 0.492627 N\n0.703712 0.041790 0.992627 N\n0.296288 0.041790 0.507373 N\n0.203712 0.458210 0.007373 N\n0.482023 0.677970 0.631394 N\n0.017977 0.822030 0.131394 N\n0.982023 0.822030 0.368606 N\n0.517977 0.677970 0.868606 N\n0.517977 0.322030 0.368606 N\n0.982023 0.177970 0.868606 N\n0.017977 0.177970 0.631394 N\n0.482023 0.322030 0.131394 N\n",
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{
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{
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{
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{
"id": "mp-5005",
"created_at": "2022-09-04T14:41:30.792067Z",
"structure_string": "Mg6 B4 O12\n1.0\n4.542881 0.000000 0.000000\n0.000000 5.458119 0.000000\n0.000000 0.000000 8.510423\nMg B O\n6 4 12\ndirect\n0.000000 0.500000 0.813120 Mg\n0.500000 0.000000 0.686880 Mg\n0.000000 0.500000 0.186880 Mg\n0.500000 0.000000 0.313120 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.045540 0.244482 0.500000 B\n0.454460 0.744482 0.000000 B\n0.954460 0.755518 0.500000 B\n0.545540 0.255518 0.000000 B\n0.298812 0.795452 0.138616 O\n0.798812 0.704548 0.361384 O\n0.298812 0.795452 0.861384 O\n0.701188 0.204548 0.861384 O\n0.798812 0.704548 0.638616 O\n0.201188 0.295452 0.638616 O\n0.250891 0.320724 0.000000 O\n0.750891 0.179276 0.500000 O\n0.249109 0.820724 0.500000 O\n0.749109 0.679276 0.000000 O\n0.701188 0.204548 0.138616 O\n0.201188 0.295452 0.361384 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.9986425760975224,
"density_atomic": 0.1042550673911856,
"volume": 211.02091774063754,
"volume_molar": 5.776353045175002,
"formula_full": "Mg6 B4 O12",
"formula_reduced": "Mg3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -162.50143867,
"energy_per_atom": -7.386429030454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.25743867,
"band_gap": 5.180199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.975000Z",
"spacegroup": 58
},
{
"id": "mp-430",
"created_at": "2022-09-04T14:41:30.797748Z",
"structure_string": "Ti4 O8\n1.0\n4.914440 0.000000 0.000000\n0.000000 4.854602 0.000000\n0.000000 0.894628 5.013620\nTi O\n4 8\ndirect\n0.556362 0.723144 0.715719 Ti\n0.056362 0.276856 0.784281 Ti\n0.443638 0.276856 0.284281 Ti\n0.943638 0.723144 0.215719 Ti\n0.258487 0.552347 0.961829 O\n0.758487 0.447653 0.538171 O\n0.741513 0.447653 0.038171 O\n0.241513 0.552347 0.461829 O\n0.677434 0.937072 0.352503 O\n0.177434 0.062928 0.147497 O\n0.322566 0.062928 0.647497 O\n0.822566 0.937072 0.852503 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.434971703599532,
"density_atomic": 0.1003233820042738,
"volume": 119.61319246084423,
"volume_molar": 6.002729014601457,
"formula_full": "Ti4 O8",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -112.40031107,
"energy_per_atom": -9.366692589166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.90431107,
"band_gap": 2.2317,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.597000Z",
"spacegroup": 14
}
]
}