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{
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"results": [
{
"id": "mp-783919",
"created_at": "2022-09-04T14:39:24.742579Z",
"structure_string": "Li8 Mn2 Fe6 P8 O32\n1.0\n7.729617 0.000000 0.000000\n-1.871167 7.510893 0.000000\n-0.009935 -0.017571 10.517013\nLi Mn Fe P O\n8 2 6 8 32\ndirect\n0.249515 0.250161 0.499489 Li\n0.500000 0.000000 0.500000 Li\n0.750485 0.749839 0.500511 Li\n0.000000 0.500000 0.500000 Li\n0.249628 0.749969 0.000515 Li\n0.500000 0.500000 0.000000 Li\n0.750372 0.250031 0.999485 Li\n0.000000 0.000000 0.000000 Li\n0.614710 0.364239 0.282419 Mn\n0.385290 0.635761 0.717581 Mn\n0.612793 0.863000 0.217393 Fe\n0.112397 0.362137 0.217427 Fe\n0.113022 0.863429 0.282437 Fe\n0.886978 0.136571 0.717563 Fe\n0.387207 0.137000 0.782607 Fe\n0.887603 0.637863 0.782573 Fe\n0.332636 0.082604 0.095070 P\n0.835342 0.585387 0.094279 P\n0.331254 0.583393 0.403394 P\n0.833683 0.081586 0.404475 P\n0.166317 0.918414 0.595525 P\n0.668746 0.416607 0.596606 P\n0.164658 0.414613 0.905721 P\n0.667364 0.917396 0.904930 P\n0.728741 0.978876 0.042047 O\n0.227628 0.477630 0.042370 O\n0.996387 0.746313 0.097809 O\n0.494463 0.244299 0.097961 O\n0.368059 0.915148 0.165419 O\n0.666831 0.620431 0.164279 O\n0.165070 0.117905 0.165394 O\n0.870289 0.417013 0.164171 O\n0.663594 0.112504 0.334844 O\n0.869607 0.913461 0.334968 O\n0.362709 0.413744 0.333995 O\n0.163489 0.619925 0.334170 O\n0.494498 0.743158 0.400825 O\n0.993406 0.244499 0.400601 O\n0.729456 0.477782 0.459258 O\n0.227107 0.978787 0.458000 O\n0.270544 0.522218 0.540742 O\n0.772893 0.021213 0.542000 O\n0.505502 0.256842 0.599175 O\n0.006594 0.755501 0.599399 O\n0.130393 0.086539 0.665032 O\n0.336406 0.887496 0.665156 O\n0.637291 0.586256 0.666005 O\n0.836511 0.380075 0.665830 O\n0.333169 0.379569 0.835721 O\n0.631941 0.084852 0.834581 O\n0.129711 0.582987 0.835829 O\n0.834930 0.882095 0.834606 O\n0.003613 0.253687 0.902191 O\n0.505537 0.755701 0.902039 O\n0.271259 0.021124 0.957953 O\n0.772372 0.522370 0.957630 O\n",
"nsites": 56,
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"elements": [
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],
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"volume": 610.579137566747,
"volume_molar": 6.566059842047062,
"formula_full": "Li8 Mn2 Fe6 P8 O32",
"formula_reduced": "Li4MnFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -426.98331543,
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"updated_at": "2021-11-28T01:34:45.231000Z",
"spacegroup": 2
},
{
"id": "mp-26823",
"created_at": "2022-09-04T14:39:24.748858Z",
"structure_string": "Li4 Cu6 P8 O28\n1.0\n8.042863 0.000000 0.000000\n0.000000 7.241313 0.000000\n0.000000 2.818351 8.854185\nLi Cu P O\n4 6 8 28\ndirect\n0.589007 0.297938 0.126874 Li\n0.410993 0.702062 0.873126 Li\n0.089007 0.702062 0.373126 Li\n0.910993 0.297938 0.626874 Li\n0.622349 0.191985 0.479879 Cu\n0.122349 0.808015 0.020121 Cu\n0.377651 0.808015 0.520121 Cu\n0.877651 0.191985 0.979879 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.538343 0.406201 0.716765 P\n0.212624 0.108223 0.198271 P\n0.961657 0.406201 0.216765 P\n0.461657 0.593799 0.283235 P\n0.787376 0.891777 0.801729 P\n0.712624 0.891777 0.301729 P\n0.287376 0.108223 0.698271 P\n0.038343 0.593799 0.783235 P\n0.642145 0.682778 0.309583 O\n0.596439 0.302933 0.877494 O\n0.089420 0.015421 0.115340 O\n0.142145 0.317222 0.190417 O\n0.286561 0.990675 0.869210 O\n0.003449 0.619804 0.194975 O\n0.496551 0.619804 0.694975 O\n0.883028 0.857844 0.376787 O\n0.996551 0.380196 0.805025 O\n0.589420 0.984579 0.384660 O\n0.658400 0.375082 0.597055 O\n0.158400 0.624918 0.902945 O\n0.503449 0.380196 0.305025 O\n0.713439 0.009325 0.130790 O\n0.096439 0.697067 0.622506 O\n0.616972 0.857844 0.876787 O\n0.857855 0.682778 0.809583 O\n0.903561 0.302933 0.377494 O\n0.410580 0.015421 0.615340 O\n0.213439 0.990675 0.369210 O\n0.786561 0.009325 0.630790 O\n0.910580 0.984579 0.884660 O\n0.841600 0.375082 0.097055 O\n0.357855 0.317222 0.690417 O\n0.341600 0.624918 0.402945 O\n0.116972 0.142156 0.623213 O\n0.403561 0.697067 0.122506 O\n0.383028 0.142156 0.123213 O\n",
"nsites": 46,
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"elements": [
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"P",
"O"
],
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"density": 3.5576351444699497,
"density_atomic": 0.08920336731046573,
"volume": 515.6756004501534,
"volume_molar": 6.751024026974659,
"formula_full": "Li4 Cu6 P8 O28",
"formula_reduced": "Li2Cu3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -315.86248031,
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"updated_at": "2021-11-28T01:34:30.607000Z",
"spacegroup": 14
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{
"id": "mp-1205075",
"created_at": "2022-09-04T14:39:24.753883Z",
"structure_string": "K4 Ba8 Cd8 Sb12\n1.0\n5.033294 0.000000 0.000000\n0.000000 13.362707 0.000000\n0.000000 0.000000 17.034583\nK Ba Cd Sb\n4 8 8 12\ndirect\n0.250000 0.398863 0.445725 K\n0.250000 0.898863 0.054275 K\n0.750000 0.601137 0.554275 K\n0.750000 0.101137 0.945725 K\n0.250000 0.099655 0.572346 Ba\n0.250000 0.599655 0.927654 Ba\n0.750000 0.900345 0.427654 Ba\n0.750000 0.400345 0.072346 Ba\n0.250000 0.372846 0.710394 Ba\n0.250000 0.872846 0.789606 Ba\n0.750000 0.627154 0.289606 Ba\n0.750000 0.127154 0.210394 Ba\n0.250000 0.304176 0.916348 Cd\n0.250000 0.804176 0.583652 Cd\n0.750000 0.695824 0.083652 Cd\n0.750000 0.195824 0.416348 Cd\n0.250000 0.365191 0.216499 Cd\n0.250000 0.865191 0.283501 Cd\n0.750000 0.634809 0.783501 Cd\n0.750000 0.134809 0.716499 Cd\n0.250000 0.078113 0.365272 Sb\n0.250000 0.578113 0.134728 Sb\n0.750000 0.921887 0.634728 Sb\n0.750000 0.421887 0.865272 Sb\n0.250000 0.133658 0.803500 Sb\n0.250000 0.633658 0.696500 Sb\n0.750000 0.866342 0.196500 Sb\n0.750000 0.366342 0.303500 Sb\n0.250000 0.713077 0.424300 Sb\n0.250000 0.213077 0.075700 Sb\n0.750000 0.286923 0.575700 Sb\n0.750000 0.786923 0.924300 Sb\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-K-Sb",
"density": 5.239975615686926,
"density_atomic": 0.027930050892086805,
"volume": 1145.7193588238788,
"volume_molar": 21.561510157169835,
"formula_full": "K4 Ba8 Cd8 Sb12",
"formula_reduced": "KBa2Cd2Sb3",
"formula_anonymous": "AB2C2D3",
"energy": -101.5197665,
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"updated_at": "2021-11-28T01:34:26.578000Z",
"spacegroup": 62
},
{
"id": "mp-867273",
"created_at": "2022-09-04T14:39:24.756382Z",
"structure_string": "Be2 Cu1 Ir1\n1.0\n0.000000 2.750683 2.750683\n2.750683 0.000000 2.750683\n2.750683 2.750683 0.000000\nBe Cu Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Cu-Ir",
"density": 10.922218793436599,
"density_atomic": 0.09609667597124466,
"volume": 41.624748822705726,
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"formula_full": "Be2 Cu1 Ir1",
"formula_reduced": "Be2CuIr",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:31.331000Z",
"spacegroup": 225
},
{
"id": "mp-1333160",
"created_at": "2022-09-04T14:39:24.756903Z",
"structure_string": "Li4 Fe7 O2 F14\n1.0\n6.146840 0.000000 0.000000\n-2.958316 5.398105 0.000000\n-0.267955 -3.466675 10.187176\nLi Fe O F\n4 7 2 14\ndirect\n0.359080 0.650238 0.444840 Li\n0.626416 0.818520 0.057042 Li\n0.378679 0.180221 0.947596 Li\n0.629153 0.331363 0.558088 Li\n0.003102 0.515098 0.990730 Fe\n0.476062 0.250853 0.252094 Fe\n0.015088 0.771647 0.242601 Fe\n0.013275 0.005447 0.502978 Fe\n0.002253 0.243943 0.749617 Fe\n0.018160 0.248754 0.252324 Fe\n0.498699 0.752258 0.748414 Fe\n0.227277 0.331941 0.376024 O\n0.232653 0.111555 0.137736 O\n0.754606 0.619307 0.120875 F\n0.262118 0.613355 0.637321 F\n0.766451 0.165669 0.129269 F\n0.749079 0.124561 0.629962 F\n0.246495 0.148166 0.629182 F\n0.236591 0.617044 0.122176 F\n0.243697 0.863295 0.378729 F\n0.748445 0.867381 0.375667 F\n0.767314 0.348706 0.875885 F\n0.253430 0.857737 0.881346 F\n0.751046 0.657122 0.613042 F\n0.725552 0.877267 0.867603 F\n0.771242 0.398555 0.353602 F\n0.244039 0.379995 0.875257 F\n",
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"volume": 338.02361809568526,
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"formula_full": "Li4 Fe7 O2 F14",
"formula_reduced": "Li4Fe7(OF7)2",
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"energy": -154.57250384999998,
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{
"id": "mp-867352",
"created_at": "2022-09-04T14:39:27.128413Z",
"structure_string": "Tc2 Rh6\n1.0\n2.751753 -4.766176 0.000000\n2.751753 4.766176 0.000000\n0.000000 0.000000 4.341221\nTc Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tc\n0.666667 0.333333 0.250000 Tc\n0.167696 0.335392 0.250000 Rh\n0.664608 0.832304 0.250000 Rh\n0.167696 0.832304 0.250000 Rh\n0.832304 0.664608 0.750000 Rh\n0.335392 0.167696 0.750000 Rh\n0.832304 0.167696 0.750000 Rh\n",
"nsites": 8,
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{
"id": "mp-1219599",
"created_at": "2022-09-04T14:39:24.752014Z",
"structure_string": "Rb1 Ba2 Ni2 F9\n1.0\n7.295006 -2.935074 0.000000\n7.295006 2.935074 0.000000\n6.114109 0.000000 4.944639\nRb Ba Ni F\n1 2 2 9\ndirect\n0.213012 0.213012 0.213012 Rb\n0.998800 0.998800 0.998800 Ba\n0.793690 0.793690 0.793690 Ba\n0.389647 0.389647 0.389647 Ni\n0.606714 0.606714 0.606714 Ni\n0.268140 0.772444 0.268140 F\n0.772444 0.268140 0.268140 F\n0.268140 0.268140 0.772444 F\n0.731952 0.220769 0.731952 F\n0.220769 0.731952 0.731952 F\n0.731952 0.731952 0.220769 F\n0.992639 0.506051 0.506051 F\n0.506051 0.506051 0.992639 F\n0.506051 0.992639 0.506051 F\n",
"nsites": 14,
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],
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"density": 5.085643563625465,
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"volume": 211.74311331786916,
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"formula_full": "Rb1 Ba2 Ni2 F9",
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"energy": -78.36751919,
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{
"id": "mp-757777",
"created_at": "2022-09-04T14:39:24.820450Z",
"structure_string": "Li2 Si2 Bi6 O14\n1.0\n4.292384 -7.434626 0.000000\n4.292384 7.434626 0.000000\n0.000000 0.000000 5.224253\nLi Si Bi O\n2 2 6 14\ndirect\n0.000000 0.000000 0.019714 Li\n0.000000 0.000000 0.519714 Li\n0.333333 0.666667 0.173463 Si\n0.666667 0.333333 0.673463 Si\n0.087925 0.732697 0.701181 Bi\n0.267303 0.355228 0.701181 Bi\n0.644772 0.912075 0.701181 Bi\n0.355228 0.087925 0.201181 Bi\n0.732697 0.644772 0.201181 Bi\n0.912075 0.267303 0.201181 Bi\n0.082738 0.855178 0.327803 O\n0.130842 0.531038 0.050131 O\n0.400197 0.869158 0.050131 O\n0.333333 0.666667 0.487278 O\n0.144822 0.227560 0.327803 O\n0.468962 0.599803 0.050131 O\n0.227560 0.082738 0.827803 O\n0.772440 0.917262 0.327803 O\n0.531038 0.400197 0.550131 O\n0.855178 0.772440 0.827803 O\n0.666667 0.333333 0.987278 O\n0.599803 0.130842 0.550131 O\n0.869158 0.468962 0.550131 O\n0.917262 0.144822 0.827803 O\n",
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"elements": [
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],
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"formula_full": "Li2 Si2 Bi6 O14",
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{
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{
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{
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{
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"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.292147 4.943016 -1.464345\n-5.490317 5.286047 1.449148\n-0.010097 -0.013758 8.705237\nLi Mn Co O\n14 8 2 24\ndirect\n0.251102 0.252216 0.833692 Li\n0.748525 0.748660 0.829856 Li\n0.372711 0.886561 0.911741 Li\n0.870081 0.379943 0.908689 Li\n0.625147 0.116434 0.748998 Li\n0.131458 0.616064 0.753745 Li\n0.629505 0.132052 0.078850 Li\n0.116325 0.624265 0.075296 Li\n0.370748 0.868580 0.589121 Li\n0.868226 0.369245 0.591525 Li\n0.631823 0.131687 0.422666 Li\n0.131482 0.621103 0.422177 Li\n0.372493 0.873233 0.250727 Li\n0.869830 0.375880 0.249161 Li\n0.504503 0.501438 0.998328 Mn\n0.996502 0.001299 0.996068 Mn\n0.000288 0.998597 0.668581 Mn\n0.499979 0.498966 0.666975 Mn\n0.751466 0.750648 0.160489 Mn\n0.249558 0.251813 0.162852 Mn\n0.250129 0.250435 0.505138 Mn\n0.750688 0.747874 0.504120 Mn\n0.501949 0.498664 0.334974 Co\n0.998335 0.002752 0.334594 Co\n0.561013 0.336585 0.873209 O\n0.061699 0.835365 0.871489 O\n0.442641 0.665028 0.795831 O\n0.937415 0.164156 0.796973 O\n0.280725 0.065064 0.046098 O\n0.792371 0.570129 0.046124 O\n0.713942 0.931330 0.621638 O\n0.213174 0.435073 0.624245 O\n0.286544 0.066356 0.697290 O\n0.788950 0.561280 0.697743 O\n0.709764 0.931854 0.970205 O\n0.218222 0.443173 0.972030 O\n0.563225 0.319801 0.554423 O\n0.062131 0.830078 0.547725 O\n0.468536 0.689828 0.118217 O\n0.935697 0.170243 0.118006 O\n0.285668 0.068702 0.368487 O\n0.808029 0.586240 0.366718 O\n0.708238 0.924648 0.291788 O\n0.195125 0.417051 0.296279 O\n0.565605 0.325181 0.195213 O\n0.039181 0.817180 0.193318 O\n0.435697 0.676152 0.469927 O\n0.933555 0.171097 0.468663 O\n",
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}