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{
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{
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{
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"structure_string": "Li12 V6 P16 O58\n1.0\n-9.812059 0.000000 0.000000\n4.882143 8.527481 0.000000\n-0.005668 -0.011827 -14.010116\nLi V P O\n12 6 16 58\ndirect\n0.776546 0.697208 0.937737 Li\n0.903958 0.666262 0.440945 Li\n0.334508 0.233292 0.443539 Li\n0.667443 0.326870 0.111825 Li\n0.318148 0.089351 0.934280 Li\n0.914734 0.223332 0.940985 Li\n0.764000 0.094876 0.440291 Li\n0.091649 0.775622 0.057116 Li\n0.664589 0.765320 0.562367 Li\n0.100188 0.332507 0.561730 Li\n0.223725 0.315509 0.058516 Li\n0.034706 0.984550 0.510195 Li\n0.431867 0.996002 0.746708 V\n0.564240 0.999163 0.248566 V\n0.000534 0.567057 0.253516 V\n0.999701 0.435986 0.748047 V\n0.564998 0.569048 0.752917 V\n0.436368 0.436612 0.250915 V\n0.770482 0.677141 0.156873 P\n0.909894 0.686362 0.657922 P\n0.317665 0.228949 0.660760 P\n0.668028 0.335266 0.870818 P\n0.665537 0.332361 0.371606 P\n0.319012 0.089278 0.155155 P\n0.225196 0.917834 0.341154 P\n0.908884 0.231033 0.159002 P\n0.088456 0.769580 0.839499 P\n0.772482 0.084617 0.654655 P\n0.685144 0.916842 0.840066 P\n0.330908 0.664036 0.629441 P\n0.331801 0.666939 0.130931 P\n0.687239 0.772774 0.340213 P\n0.086755 0.314098 0.342842 P\n0.230376 0.320057 0.842727 P\n0.773035 0.768923 0.429103 O\n0.740666 0.661676 0.664624 O\n0.998929 0.758381 0.929494 O\n0.921172 0.661558 0.160704 O\n0.627294 0.510008 0.175672 O\n0.673237 0.489110 0.834409 O\n0.470436 0.384170 0.670076 O\n0.247278 0.244138 0.932055 O\n0.329413 0.251151 0.156731 O\n0.810341 0.488275 0.333398 O\n0.907932 0.529949 0.667352 O\n0.511249 0.326797 0.330419 O\n0.677930 0.338279 0.978487 O\n0.661139 0.329250 0.478169 O\n0.516972 0.187821 0.834726 O\n0.888380 0.376402 0.177190 O\n0.817512 0.334856 0.827634 O\n0.344804 0.088079 0.666220 O\n0.205320 0.990159 0.240943 O\n0.206139 0.009920 0.420828 O\n0.249589 0.999814 0.064089 O\n0.487008 0.116117 0.173900 O\n0.673636 0.188002 0.329428 O\n0.251946 0.918436 0.839405 O\n0.620893 0.089866 0.668036 O\n0.918826 0.249469 0.657223 O\n0.998491 0.793270 0.749522 O\n0.983541 0.775065 0.567271 O\n0.997718 0.227465 0.431362 O\n0.083873 0.747968 0.341359 O\n0.383944 0.924061 0.335795 O\n0.745124 0.087387 0.160043 O\n0.321430 0.804344 0.672591 O\n0.525615 0.909293 0.822732 O\n0.772701 0.011360 0.924369 O\n0.775172 0.998183 0.564976 O\n0.788725 0.990566 0.744149 O\n0.669284 0.919587 0.339519 O\n0.183318 0.666699 0.171937 O\n0.101198 0.622031 0.823049 O\n0.474505 0.816017 0.178362 O\n0.332061 0.664444 0.025005 O\n0.325040 0.648708 0.523143 O\n0.485916 0.674802 0.669661 O\n0.086925 0.470493 0.329462 O\n0.183036 0.507517 0.671676 O\n0.660058 0.747897 0.842294 O\n0.790783 0.787505 0.247069 O\n0.758000 0.747920 0.066239 O\n0.528070 0.621292 0.328069 O\n0.337470 0.518864 0.172883 O\n0.378400 0.480027 0.823671 O\n0.082298 0.334872 0.843539 O\n0.003559 0.250680 0.070438 O\n0.002517 0.212241 0.248884 O\n0.253552 0.337854 0.343443 O\n0.223518 0.217223 0.571510 O\n0.209160 0.209397 0.752175 O\n",
"nsites": 92,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.567445358597322,
"density_atomic": 0.07848111866293628,
"volume": 1172.256481143256,
"volume_molar": 7.673362539420623,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.59297329,
"energy_per_atom": -7.560793187934783,
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"energy_uncorrected": -645.54697329,
"band_gap": 1.0851,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:18.507000Z",
"spacegroup": 1
},
{
"id": "mp-1245519",
"created_at": "2022-09-04T14:45:59.033655Z",
"structure_string": "Hf2 Co2 N4\n1.0\n3.104584 0.000000 0.000000\n-1.552292 2.692465 0.000000\n0.000000 0.000000 9.548262\nHf Co N\n2 2 4\ndirect\n0.666420 0.332839 0.250000 Hf\n0.333580 0.667161 0.750000 Hf\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666420 0.332841 0.887499 N\n0.333580 0.667159 0.112501 N\n0.333580 0.667159 0.387499 N\n0.666420 0.332841 0.612501 N\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Co-Hf-N",
"density": 11.04490747211255,
"density_atomic": 0.1002333344446697,
"volume": 79.81376699002386,
"volume_molar": 6.008121742497066,
"formula_full": "Hf2 Co2 N4",
"formula_reduced": "HfCoN2",
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"updated_at": "2021-11-28T01:37:14.437000Z",
"spacegroup": 194
},
{
"id": "mp-776296",
"created_at": "2022-09-04T14:45:59.043206Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000019 -0.000024 4.996429\n6.462491 0.000743 -0.000024\n0.001078 9.453100 -0.000046\nLi Mn P O\n4 4 4 16\ndirect\n0.023138 0.250058 0.670245 Li\n0.476599 0.249980 0.170193 Li\n0.976768 0.750033 0.329807 Li\n0.523245 0.749951 0.829798 Li\n0.999884 0.500111 0.000049 Mn\n0.500032 0.499772 0.499752 Mn\n0.000112 0.000076 0.999885 Mn\n0.500209 0.999980 0.500121 Mn\n0.979420 0.250003 0.320720 P\n0.520562 0.250056 0.820733 P\n0.020649 0.749937 0.679265 P\n0.479352 0.749987 0.179282 P\n0.926865 0.250059 0.155372 O\n0.573193 0.250105 0.655381 O\n0.426841 0.749931 0.344643 O\n0.073179 0.749886 0.844637 O\n0.284854 0.250037 0.358909 O\n0.215127 0.250071 0.858906 O\n0.715204 0.749915 0.641101 O\n0.784792 0.749939 0.141108 O\n0.848866 0.051451 0.379426 O\n0.651084 0.051467 0.879412 O\n0.848894 0.448466 0.379421 O\n0.651134 0.448488 0.879455 O\n0.348727 0.551561 0.120583 O\n0.151307 0.551543 0.620552 O\n0.348805 0.948569 0.120613 O\n0.151157 0.948566 0.620630 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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}
]
}