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{
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"results": [
{
"id": "mp-759749",
"created_at": "2022-09-04T14:41:25.169161Z",
"structure_string": "K4 Fe4 O8\n1.0\n-1.882098 -6.156657 -0.000380\n6.710425 -0.368626 -0.029661\n0.915208 -1.962433 6.544025\nK Fe O\n4 4 8\ndirect\n0.742208 0.656856 0.688235 K\n0.242211 0.656853 0.688233 K\n0.257790 0.343148 0.311766 K\n0.757793 0.343144 0.311765 K\n0.921885 0.866587 0.179103 Fe\n0.578115 0.133412 0.820893 Fe\n0.421885 0.866583 0.179109 Fe\n0.078112 0.133409 0.820887 Fe\n0.017161 0.165915 0.097204 O\n0.517158 0.165916 0.097206 O\n0.982844 0.834087 0.902802 O\n0.482839 0.834084 0.902794 O\n0.890497 0.242952 0.680842 O\n0.390498 0.242953 0.680842 O\n0.109504 0.757050 0.319158 O\n0.609501 0.757053 0.319160 O\n",
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],
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"formula_full": "K4 Fe4 O8",
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"spacegroup": 12
},
{
"id": "mp-1234586",
"created_at": "2022-09-04T14:40:24.761015Z",
"structure_string": "Mg1 As4 P4 O16\n1.0\n5.070077 0.000000 0.000000\n0.000000 8.677735 0.644960\n0.000000 0.653288 8.637254\nMg As P O\n1 4 4 16\ndirect\n0.750000 0.498830 0.780621 Mg\n0.250000 0.694778 0.698535 As\n0.750000 0.322051 0.322712 As\n0.750000 0.204868 0.825389 As\n0.250000 0.842639 0.197856 As\n0.250000 0.337329 0.608251 P\n0.750000 0.663601 0.378831 P\n0.750000 0.803870 0.857124 P\n0.250000 0.196855 0.138750 P\n0.250000 0.401262 0.436940 O\n0.750000 0.593222 0.549844 O\n0.750000 0.847196 0.017720 O\n0.250000 0.167280 0.973354 O\n0.250000 0.478031 0.716663 O\n0.750000 0.539289 0.263919 O\n0.750000 0.907590 0.704557 O\n0.250000 0.037622 0.260816 O\n0.999802 0.292182 0.172996 O\n0.509802 0.671328 0.852275 O\n0.997385 0.770867 0.346574 O\n0.497921 0.239133 0.655071 O\n0.990198 0.671328 0.852275 O\n0.500198 0.292182 0.172996 O\n0.002079 0.239133 0.655071 O\n0.502615 0.770867 0.346574 O\n",
"nsites": 25,
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"elements": [
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"As",
"P",
"O"
],
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"density": 3.093124781185576,
"density_atomic": 0.06615941723295932,
"volume": 377.87515437100154,
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"formula_full": "Mg1 As4 P4 O16",
"formula_reduced": "MgAs4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -173.78035337999998,
"energy_per_atom": -6.951214135199999,
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"updated_at": "2021-11-28T01:35:05.236000Z",
"spacegroup": 6
},
{
"id": "mp-584129",
"created_at": "2022-09-04T14:40:21.783982Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n0.006789 -6.314644 5.569924\n4.982197 6.327510 2.789379\n-5.079984 6.341606 2.566152\nLi Ni P O\n8 4 8 28\ndirect\n0.002508 0.436494 0.725926 Li\n0.002508 0.936494 0.225926 Li\n0.997492 0.063506 0.774074 Li\n0.997492 0.563506 0.274074 Li\n0.566291 0.808689 0.571269 Li\n0.566291 0.308689 0.071269 Li\n0.433709 0.691311 0.928731 Li\n0.433709 0.191311 0.428731 Li\n0.720733 0.089586 0.862283 Ni\n0.279267 0.410414 0.637717 Ni\n0.720733 0.589586 0.362283 Ni\n0.279267 0.910414 0.137717 Ni\n0.823510 0.237081 0.464918 P\n0.823510 0.737081 0.964918 P\n0.176490 0.262919 0.035082 P\n0.176490 0.762919 0.535082 P\n0.307591 0.523057 0.240688 P\n0.307591 0.023057 0.740688 P\n0.692409 0.976943 0.259312 P\n0.692409 0.476943 0.759312 P\n0.846390 0.102992 0.380571 O\n0.846390 0.602992 0.880571 O\n0.153610 0.397008 0.119429 O\n0.153610 0.897008 0.619429 O\n0.335685 0.698199 0.119688 O\n0.335685 0.198199 0.619688 O\n0.664315 0.801801 0.380312 O\n0.664315 0.301801 0.880312 O\n0.223461 0.512408 0.376555 O\n0.223461 0.012408 0.876555 O\n0.776539 0.987592 0.123445 O\n0.776539 0.487592 0.623445 O\n0.532959 0.052417 0.189407 O\n0.532959 0.552417 0.689407 O\n0.467041 0.447583 0.310593 O\n0.467041 0.947583 0.810593 O\n0.781885 0.888123 0.816122 O\n0.781885 0.388123 0.316122 O\n0.218115 0.611877 0.683878 O\n0.218115 0.111877 0.183878 O\n0.007183 0.784119 0.091980 O\n0.007183 0.284119 0.591980 O\n0.992817 0.715881 0.408020 O\n0.992817 0.215881 0.908020 O\n0.679231 0.648380 0.055767 O\n0.679231 0.148380 0.555767 O\n0.320769 0.851620 0.444233 O\n0.320769 0.351620 0.944233 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1175690609402733,
"density_atomic": 0.09138992486667936,
"volume": 525.2220096473756,
"volume_molar": 6.589501817388695,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.58208492999995,
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"updated_at": "2021-11-28T01:35:04.784000Z",
"spacegroup": 2
},
{
"id": "mp-23388",
"created_at": "2022-09-04T14:39:26.294480Z",
"structure_string": "Bi8 Mo12 O48\n1.0\n11.634306 0.000000 0.000000\n0.000000 7.836094 0.000000\n0.000000 4.766588 11.034338\nBi Mo O\n8 12 48\ndirect\n0.631976 0.907963 0.420546 Bi\n0.131976 0.092037 0.079454 Bi\n0.368024 0.092037 0.579454 Bi\n0.868024 0.907963 0.920546 Bi\n0.866970 0.253471 0.245189 Bi\n0.366970 0.746529 0.254811 Bi\n0.133030 0.746529 0.754811 Bi\n0.633030 0.253471 0.745189 Bi\n0.863915 0.734977 0.296785 Mo\n0.363915 0.265023 0.203215 Mo\n0.136085 0.265023 0.703215 Mo\n0.636085 0.734977 0.796785 Mo\n0.647982 0.424230 0.390902 Mo\n0.147982 0.575770 0.109098 Mo\n0.352018 0.575770 0.609098 Mo\n0.852018 0.424230 0.890902 Mo\n0.613434 0.044902 0.081943 Mo\n0.113434 0.955098 0.418057 Mo\n0.386566 0.955098 0.918057 Mo\n0.886566 0.044902 0.581943 Mo\n0.971372 0.686216 0.403827 O\n0.471372 0.313784 0.096173 O\n0.028628 0.313784 0.596173 O\n0.528628 0.686216 0.903827 O\n0.935573 0.842097 0.154741 O\n0.435573 0.157903 0.345259 O\n0.064427 0.157903 0.845259 O\n0.564427 0.842097 0.654741 O\n0.953010 0.141760 0.425401 O\n0.453010 0.858240 0.074599 O\n0.046990 0.858240 0.574599 O\n0.546990 0.141760 0.925401 O\n0.937901 0.302745 0.023232 O\n0.437901 0.697255 0.476768 O\n0.062099 0.697255 0.976768 O\n0.562099 0.302745 0.523232 O\n0.792370 0.951729 0.303759 O\n0.807979 0.509886 0.289198 O\n0.192021 0.490114 0.710802 O\n0.692021 0.509886 0.789198 O\n0.955986 0.537204 0.781924 O\n0.455986 0.462796 0.718076 O\n0.044014 0.462796 0.218076 O\n0.544013 0.537204 0.281924 O\n0.948388 0.939091 0.739745 O\n0.448388 0.060909 0.760255 O\n0.051612 0.060909 0.260255 O\n0.551612 0.939091 0.239745 O\n0.805822 0.216342 0.853933 O\n0.305822 0.783658 0.646067 O\n0.194178 0.783658 0.146067 O\n0.694178 0.216342 0.353933 O\n0.789206 0.877220 0.572877 O\n0.289206 0.122780 0.927123 O\n0.210794 0.122780 0.427123 O\n0.710794 0.877220 0.072877 O\n0.795426 0.227885 0.576984 O\n0.295426 0.772115 0.923016 O\n0.204574 0.772115 0.423016 O\n0.704574 0.227885 0.076984 O\n0.792020 0.627500 0.924503 O\n0.292020 0.372500 0.575497 O\n0.207980 0.372500 0.075497 O\n0.707980 0.627500 0.424503 O\n0.707630 0.951729 0.803759 O\n0.207630 0.048271 0.696241 O\n0.292370 0.048271 0.196241 O\n0.307979 0.490114 0.210802 O\n",
"nsites": 68,
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"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 5.927745054879466,
"density_atomic": 0.06759623551835846,
"volume": 1005.973179993609,
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"formula_full": "Bi8 Mo12 O48",
"formula_reduced": "Bi2(MoO4)3",
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"energy": -527.77901009,
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"updated_at": "2021-11-28T01:34:34.605000Z",
"spacegroup": 14
},
{
"id": "mp-559233",
"created_at": "2022-09-04T14:40:38.908925Z",
"structure_string": "Se4 S16 N12 Cl20\n1.0\n18.631561 0.000000 0.000000\n0.000000 8.596121 0.000000\n0.000000 1.906893 8.479286\nSe S N Cl\n4 16 12 20\ndirect\n0.592257 0.513830 0.634285 Se\n0.407743 0.486170 0.365715 Se\n0.907743 0.513830 0.134285 Se\n0.092257 0.486170 0.865715 Se\n0.336851 0.792975 0.679082 S\n0.663149 0.207025 0.320918 S\n0.061159 0.821954 0.278092 S\n0.438841 0.821954 0.778092 S\n0.236204 0.079768 0.258971 S\n0.836851 0.207025 0.820918 S\n0.905094 0.881300 0.602317 S\n0.594906 0.881300 0.102317 S\n0.736204 0.920232 0.241029 S\n0.938841 0.178046 0.721908 S\n0.561159 0.178046 0.221908 S\n0.094906 0.118700 0.397683 S\n0.763796 0.920232 0.741029 S\n0.263796 0.079768 0.758971 S\n0.163149 0.792975 0.179082 S\n0.405094 0.118700 0.897683 S\n0.560190 0.030785 0.143746 N\n0.217158 0.927214 0.199024 N\n0.323492 0.152601 0.851694 N\n0.939810 0.030785 0.643746 N\n0.060190 0.969215 0.356254 N\n0.676508 0.847399 0.148306 N\n0.717158 0.072786 0.300976 N\n0.176508 0.152601 0.351694 N\n0.823492 0.847399 0.648306 N\n0.439810 0.969215 0.856254 N\n0.782842 0.072786 0.800976 N\n0.282842 0.927214 0.699024 N\n0.409886 0.197575 0.456032 Cl\n0.590791 0.231303 0.719728 Cl\n0.790021 0.511857 0.077385 Cl\n0.090791 0.768697 0.780272 Cl\n0.209979 0.488143 0.922615 Cl\n0.909209 0.231303 0.219728 Cl\n0.590114 0.802425 0.543968 Cl\n0.441098 0.518178 0.661157 Cl\n0.894665 0.540880 0.387835 Cl\n0.090114 0.197575 0.956032 Cl\n0.909886 0.802425 0.043968 Cl\n0.605335 0.540880 0.887835 Cl\n0.105335 0.459120 0.612165 Cl\n0.409209 0.768697 0.280272 Cl\n0.058902 0.518178 0.161157 Cl\n0.941098 0.481822 0.838843 Cl\n0.709979 0.511857 0.577385 Cl\n0.290021 0.488143 0.422615 Cl\n0.394665 0.459120 0.112165 Cl\n0.558902 0.481822 0.338843 Cl\n",
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],
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"formula_full": "Se4 S16 N12 Cl20",
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"spacegroup": 14
},
{
"id": "mp-755175",
"created_at": "2022-09-04T14:40:25.808737Z",
"structure_string": "Al8 O12\n1.0\n2.423245 -4.197183 0.000000\n2.423245 4.197183 0.000000\n0.000000 0.000000 9.085887\nAl O\n8 12\ndirect\n0.333333 0.666667 0.962846 Al\n0.333333 0.666667 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.537154 Al\n0.666667 0.333333 0.037154 Al\n0.666667 0.333333 0.750000 Al\n0.666667 0.333333 0.462846 Al\n0.031827 0.676603 0.111905 O\n0.968173 0.644776 0.611905 O\n0.031827 0.355224 0.388095 O\n0.968173 0.323397 0.888095 O\n0.323397 0.355224 0.111905 O\n0.355224 0.323397 0.611905 O\n0.323397 0.968173 0.388095 O\n0.355224 0.031827 0.888095 O\n0.644776 0.676603 0.388095 O\n0.676603 0.644776 0.888095 O\n0.644776 0.968173 0.111905 O\n0.676603 0.031827 0.611905 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 184.82152840525515,
"volume_molar": 5.565106297673925,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
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"energy": -156.43092309,
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},
{
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