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{
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{
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{
"id": "mp-1523252",
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"structure_string": "Ca2 Hf1 Nb1 O6\n1.0\n-0.000000 -4.077197 -4.077197\n4.077197 -0.000000 -4.077197\n4.077197 -4.077197 -0.000000\nCa Hf Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748280 0.251720 0.251720 O\n0.251720 0.748280 0.748280 O\n0.748280 0.251720 0.748280 O\n0.251720 0.748280 0.251720 O\n0.748280 0.748280 0.251720 O\n0.251720 0.251720 0.748280 O\n",
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{
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"structure_string": "Cu2 Ag4 P4 O14\n1.0\n2.855135 7.925961 0.000000\n-2.855135 7.925961 0.000000\n0.000000 3.833007 7.477452\nCu Ag P O\n2 4 4 14\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.371929 0.094924 0.706106 Ag\n0.628071 0.905076 0.293894 Ag\n0.905076 0.628071 0.793894 Ag\n0.094924 0.371929 0.206106 Ag\n0.564340 0.235098 0.843940 P\n0.435660 0.764902 0.156060 P\n0.764902 0.435660 0.656060 P\n0.235098 0.564340 0.343940 P\n0.521591 0.478409 0.750000 O\n0.478409 0.521591 0.250000 O\n0.700117 0.100524 0.002782 O\n0.299883 0.899476 0.997218 O\n0.899476 0.299883 0.497218 O\n0.100524 0.700117 0.502782 O\n0.728330 0.067838 0.699442 O\n0.271670 0.932162 0.300558 O\n0.932162 0.271670 0.800558 O\n0.067838 0.728330 0.199442 O\n0.668193 0.692565 0.594255 O\n0.331807 0.307435 0.405745 O\n0.307435 0.331807 0.905745 O\n0.692565 0.668193 0.094255 O\n",
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{
"id": "mp-675700",
"created_at": "2022-09-04T14:48:31.722602Z",
"structure_string": "Cr2 Sb1 Te1\n1.0\n2.119432 -3.670964 0.000000\n2.119432 3.670964 0.000000\n0.000000 0.000000 4.851599\nCr Sb Te\n2 1 1\ndirect\n0.000000 0.000000 0.737479 Cr\n0.000000 0.000000 0.262521 Cr\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Te\n",
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{
"id": "mp-777893",
"created_at": "2022-09-04T14:48:14.860004Z",
"structure_string": "Li8 V8 F24\n1.0\n5.005388 0.000000 0.000000\n0.000000 8.828678 0.000000\n0.000000 0.000000 10.675674\nLi V F\n8 8 24\ndirect\n0.996262 0.785675 0.601042 Li\n0.503738 0.785675 0.101042 Li\n0.996262 0.714325 0.101042 Li\n0.503738 0.714325 0.601042 Li\n0.003738 0.285675 0.898958 Li\n0.496262 0.285675 0.398958 Li\n0.496262 0.214325 0.898958 Li\n0.003738 0.214325 0.398958 Li\n0.993141 0.913708 0.863631 V\n0.506859 0.913708 0.363631 V\n0.993141 0.586292 0.363631 V\n0.506859 0.586292 0.863631 V\n0.006859 0.413708 0.636369 V\n0.493141 0.413708 0.136369 V\n0.006859 0.086292 0.136369 V\n0.493141 0.086292 0.636369 V\n0.223550 0.914736 0.696960 F\n0.276450 0.914736 0.196960 F\n0.802397 0.904847 0.042538 F\n0.697603 0.904847 0.542538 F\n0.750000 0.750000 0.772006 F\n0.750000 0.750000 0.272006 F\n0.250000 0.750000 0.954907 F\n0.250000 0.750000 0.454907 F\n0.697603 0.595153 0.042538 F\n0.802397 0.595153 0.542538 F\n0.223550 0.585264 0.196960 F\n0.276450 0.585264 0.696960 F\n0.776450 0.414736 0.803040 F\n0.723550 0.414736 0.303040 F\n0.197603 0.404847 0.457462 F\n0.302397 0.404847 0.957462 F\n0.750000 0.250000 0.545093 F\n0.750000 0.250000 0.045093 F\n0.250000 0.250000 0.727994 F\n0.250000 0.250000 0.227994 F\n0.302397 0.095153 0.457462 F\n0.197603 0.095153 0.957462 F\n0.776450 0.085264 0.303040 F\n0.723550 0.085264 0.803040 F\n",
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{
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"created_at": "2022-09-04T14:48:30.995079Z",
"structure_string": "Hf2 Ga2 Cu2\n1.0\n2.113414 -3.660541 0.000000\n2.113414 3.660541 0.000000\n0.000000 0.000000 6.311468\nHf Ga Cu\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
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{
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"structure_string": "Fe6 O9 F3\n1.0\n3.426452 4.371556 0.000000\n-3.426452 4.371556 0.000000\n0.000000 2.657917 6.563138\nFe O F\n6 9 3\ndirect\n0.666933 0.664414 0.833849 Fe\n0.640525 0.693265 0.331747 Fe\n0.306735 0.359475 0.668253 Fe\n0.335586 0.333067 0.166151 Fe\n0.015570 0.984430 0.500000 Fe\n0.034385 0.965615 0.000000 Fe\n0.904003 0.890961 0.295038 O\n0.234204 0.225908 0.960242 O\n0.553779 0.574039 0.626637 O\n0.109039 0.095997 0.704962 O\n0.774092 0.765796 0.039758 O\n0.425961 0.446221 0.373363 O\n0.008971 0.644381 0.673997 O\n0.355619 0.991029 0.326003 O\n0.326102 0.673898 0.000000 O\n0.963740 0.360074 0.337251 F\n0.639926 0.036260 0.662749 F\n0.704832 0.295168 0.000000 F\n",
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{
"id": "mp-1213481",
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"structure_string": "Er12 Mn8 Al86\n1.0\n5.457110 -9.451992 0.000000\n5.457110 9.451992 0.000000\n0.000000 0.000000 17.645767\nEr Mn Al\n12 8 86\ndirect\n0.531681 0.000000 0.595074 Er\n0.468319 0.000000 0.404926 Er\n0.000000 0.531681 0.595074 Er\n0.468319 0.000000 0.095074 Er\n0.000000 0.531681 0.904926 Er\n0.000000 0.468319 0.404926 Er\n0.531681 0.000000 0.904926 Er\n0.000000 0.468319 0.095074 Er\n0.468319 0.468319 0.595074 Er\n0.531681 0.531681 0.404926 Er\n0.531681 0.531681 0.095074 Er\n0.468319 0.468319 0.904926 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.732256 0.000000 0.750000 Mn\n0.267744 0.000000 0.250000 Mn\n0.000000 0.732256 0.750000 Mn\n0.000000 0.267744 0.250000 Mn\n0.267744 0.267744 0.750000 Mn\n0.732256 0.732256 0.250000 Mn\n0.145191 0.597534 0.750000 Al\n0.854809 0.402466 0.250000 Al\n0.402466 0.547657 0.750000 Al\n0.597534 0.145191 0.750000 Al\n0.597534 0.452343 0.250000 Al\n0.402466 0.854809 0.250000 Al\n0.452343 0.854809 0.750000 Al\n0.547657 0.402466 0.750000 Al\n0.547657 0.145191 0.250000 Al\n0.452343 0.597534 0.250000 Al\n0.854809 0.452343 0.750000 Al\n0.145191 0.547657 0.250000 Al\n0.154802 0.000000 0.116015 Al\n0.845198 0.000000 0.883985 Al\n0.000000 0.154802 0.116015 Al\n0.845198 0.000000 0.616015 Al\n0.000000 0.154802 0.383985 Al\n0.000000 0.845198 0.883985 Al\n0.154802 0.000000 0.383985 Al\n0.000000 0.845198 0.616015 Al\n0.845198 0.845198 0.116015 Al\n0.154802 0.154802 0.883985 Al\n0.154802 0.154802 0.616015 Al\n0.845198 0.845198 0.383985 Al\n0.246159 0.492319 0.500000 Al\n0.753841 0.507681 0.500000 Al\n0.507681 0.753841 0.500000 Al\n0.753841 0.507681 0.000000 Al\n0.492319 0.246159 0.000000 Al\n0.492319 0.246159 0.500000 Al\n0.246159 0.492319 0.000000 Al\n0.507681 0.753841 0.000000 Al\n0.246159 0.753841 0.500000 Al\n0.753841 0.246159 0.500000 Al\n0.753841 0.246159 0.000000 Al\n0.246159 0.753841 0.000000 Al\n0.144568 0.000000 0.750000 Al\n0.855432 0.000000 0.250000 Al\n0.000000 0.144568 0.750000 Al\n0.000000 0.855432 0.250000 Al\n0.855432 0.855432 0.750000 Al\n0.144568 0.144568 0.250000 Al\n0.333333 0.666667 0.627433 Al\n0.666667 0.333333 0.372567 Al\n0.666667 0.333333 0.127433 Al\n0.666667 0.333333 0.872567 Al\n0.333333 0.666667 0.872567 Al\n0.333333 0.666667 0.127433 Al\n0.333333 0.666667 0.372567 Al\n0.666667 0.333333 0.627433 Al\n0.251025 0.000000 0.530711 Al\n0.748975 0.000000 0.469289 Al\n0.000000 0.251025 0.530711 Al\n0.748975 0.000000 0.030711 Al\n0.000000 0.251025 0.969289 Al\n0.000000 0.748975 0.469289 Al\n0.251025 0.000000 0.969289 Al\n0.000000 0.748975 0.030711 Al\n0.748975 0.748975 0.530711 Al\n0.251025 0.251025 0.469289 Al\n0.251025 0.251025 0.030711 Al\n0.748975 0.748975 0.969289 Al\n0.157754 0.391005 0.665623 Al\n0.842246 0.608995 0.334377 Al\n0.608995 0.766748 0.665623 Al\n0.842246 0.608995 0.165623 Al\n0.391005 0.157754 0.834377 Al\n0.391005 0.233252 0.334377 Al\n0.157754 0.391005 0.834377 Al\n0.608995 0.842246 0.165623 Al\n0.233252 0.842246 0.665623 Al\n0.391005 0.233252 0.165623 Al\n0.766748 0.608995 0.834377 Al\n0.766748 0.157754 0.334377 Al\n0.608995 0.766748 0.834377 Al\n0.233252 0.391005 0.165623 Al\n0.608995 0.842246 0.334377 Al\n0.391005 0.157754 0.665623 Al\n0.766748 0.157754 0.165623 Al\n0.233252 0.391005 0.334377 Al\n0.233252 0.842246 0.834377 Al\n0.766748 0.608995 0.665623 Al\n0.842246 0.233252 0.834377 Al\n0.157754 0.766748 0.165623 Al\n0.157754 0.766748 0.334377 Al\n0.842246 0.233252 0.665623 Al\n",
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{
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"created_at": "2022-09-04T14:48:14.910805Z",
"structure_string": "Al3 Ga1 N4\n1.0\n3.148585 0.000000 0.000000\n0.000000 5.077681 0.000000\n0.000000 0.003230 5.451585\nAl Ga N\n3 1 4\ndirect\n0.500000 0.499789 0.832708 Al\n0.500000 0.000857 0.164936 Al\n0.000000 0.000727 0.668559 Al\n0.000000 0.499937 0.333683 Ga\n0.000000 0.110525 0.333781 N\n0.500000 0.122601 0.832849 N\n0.500000 0.625858 0.158923 N\n0.000000 0.623307 0.674560 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.937986452360575,
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"formula_full": "Al3 Ga1 N4",
"formula_reduced": "Al3GaN4",
"formula_anonymous": "AB3C4",
"energy": -58.38974528,
"energy_per_atom": -7.29871816,
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{
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"created_at": "2022-09-04T14:48:30.814575Z",
"structure_string": "Cr4 S10\n1.0\n4.247657 0.000076 -0.000046\n0.000132 6.639040 0.001313\n-0.000141 -0.009367 13.550466\nCr S\n4 10\ndirect\n0.018559 0.092271 0.148171 Cr\n0.518580 0.906546 0.352855 Cr\n0.518573 0.906215 0.647810 Cr\n0.018601 0.093918 0.851956 Cr\n0.518527 0.985715 0.185486 S\n0.018559 0.015155 0.316319 S\n0.018539 0.013373 0.684575 S\n0.518570 0.985829 0.815238 S\n0.018562 0.393222 0.858508 S\n0.518583 0.607170 0.640422 S\n0.518519 0.607172 0.358498 S\n0.518618 0.029512 0.500454 S\n0.018639 0.972615 0.999857 S\n0.018564 0.391288 0.139849 S\n",
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"elements": [
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],
"chemical_system": "Cr-S",
"density": 2.2971825195953817,
"density_atomic": 0.03663692541551174,
"volume": 382.12813551413706,
"volume_molar": 16.437353003017776,
"formula_full": "Cr4 S10",
"formula_reduced": "Cr2S5",
"formula_anonymous": "A2B5",
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"spacegroup": 59
},
{
"id": "mp-1096173",
"created_at": "2022-09-04T14:48:31.666173Z",
"structure_string": "Mn1 In1 Pt2\n1.0\n-4.906643 5.619476 7.948405\n4.906643 -5.619476 7.948405\n4.906643 5.619476 -7.948405\nMn In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 In\n0.000000 0.241534 0.241534 Pt\n0.000000 0.758466 0.758466 Pt\n",
"nsites": 4,
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"elements": [
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"In",
"Pt"
],
"chemical_system": "In-Mn-Pt",
"density": 1.060615464027639,
"density_atomic": 0.004562887181467215,
"volume": 876.6379357891079,
"volume_molar": 131.98092612194625,
"formula_full": "Mn1 In1 Pt2",
"formula_reduced": "MnInPt2",
"formula_anonymous": "ABC2",
"energy": -17.06841394,
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"energy_above_hull": null,
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"energy_uncorrected": -17.06841394,
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"updated_at": "2021-11-28T01:40:02.181000Z",
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}
]
}