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{
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"structure_string": "P4 Pb6 O16\n1.0\n5.521490 0.000000 0.000000\n-2.760745 6.759805 -1.579915\n0.000000 -0.014350 9.548499\nP Pb O\n4 6 16\ndirect\n0.356322 0.212646 0.452049 P\n0.643676 0.787353 0.547951 P\n0.856322 0.212646 0.952049 P\n0.143676 0.787353 0.047951 P\n0.250000 -0.000000 0.750000 Pb\n0.433927 0.367854 0.144978 Pb\n0.750000 -0.000000 0.250000 Pb\n0.066072 0.632145 0.355022 Pb\n0.933927 0.367854 0.644978 Pb\n0.566072 0.632145 0.855022 Pb\n0.741979 0.983962 0.914318 O\n0.895608 0.291217 0.118809 O\n0.258019 0.016038 0.085683 O\n0.834846 0.709261 0.612017 O\n0.604390 0.708783 0.381192 O\n0.165152 0.290738 0.387983 O\n0.395608 0.291217 0.618809 O\n0.125584 0.290738 0.887983 O\n0.334846 0.709261 0.112017 O\n0.374414 0.709261 0.612017 O\n0.665152 0.290738 0.887983 O\n0.758019 0.016038 0.585683 O\n0.625584 0.290738 0.387983 O\n0.874414 0.709261 0.112017 O\n0.104390 0.708783 0.881192 O\n0.241979 0.983962 0.414318 O\n",
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{
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{
"id": "jvasp-40634",
"created_at": "2022-09-04T14:37:50.594183Z",
"updated_at": "2022-09-04T14:37:50.594202Z",
"structure_string": "Na2 Si4 B2 H4 O14\n1.0\n0.000000 5.211210 0.193688\n6.984128 0.000000 0.000000\n0.000000 -0.456596 -8.895998\nNa Si B H O\n2 4 2 4 14\ndirect\n0.064411 0.421759 0.552965 Na\n0.935588 0.921759 0.447035 Na\n0.189498 0.099865 0.868537 Si\n0.810502 0.599865 0.131463 Si\n0.279112 0.531264 0.937041 Si\n0.720887 0.031264 0.062959 Si\n0.242369 0.802859 0.685042 B\n0.757630 0.302859 0.314958 B\n0.575951 0.668307 0.583456 H\n0.424048 0.168307 0.416544 H\n0.770453 0.684076 0.729896 H\n0.229546 0.184076 0.270104 H\n0.786831 0.503988 0.297003 O\n0.234482 0.160672 0.378259 O\n0.765517 0.660672 0.621741 O\n0.418376 0.034471 -0.003164 O\n0.581624 0.534471 0.003164 O\n0.213168 0.003988 0.702996 O\n0.213485 0.332268 0.842896 O\n0.221860 0.708507 0.824153 O\n0.092173 0.548406 0.074138 O\n0.907826 0.048406 0.925862 O\n0.786514 0.832268 0.157104 O\n0.720554 0.219440 0.443133 O\n0.778139 0.208506 0.175847 O\n0.279445 0.719440 0.556867 O\n",
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{
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"updated_at": "2022-09-04T14:37:59.102978Z",
"structure_string": "Cr1 Si1 H12 O6 F6\n1.0\n6.279703 -0.019343 -0.021728\n-0.670556 6.243828 -0.021728\n-0.670556 -0.744118 6.199366\nCr Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.500000 0.500000 Si\n0.422603 0.192834 0.062127 H\n0.821592 0.324845 0.225159 H\n0.937871 0.577397 0.807166 H\n0.807165 0.937873 0.577396 H\n0.774840 0.178408 0.675155 H\n0.675154 0.774842 0.178407 H\n0.324844 0.225159 0.821593 H\n0.225158 0.821593 0.324845 H\n0.577395 0.807167 0.937873 H\n0.062127 0.422604 0.192834 H\n0.178407 0.675155 0.774841 H\n0.192833 0.062128 0.422604 H\n0.938510 0.314401 0.133441 O\n0.061489 0.685599 0.866559 O\n0.133440 0.938511 0.314400 O\n0.314400 0.133441 0.938511 O\n0.685599 0.866560 0.061489 O\n0.866558 0.061490 0.685599 O\n0.292775 0.328890 0.569410 F\n0.707223 0.671111 0.430590 F\n0.671109 0.430591 0.707224 F\n0.569409 0.292776 0.328890 F\n0.430590 0.707224 0.671110 F\n0.328889 0.569410 0.292776 F\n",
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{
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"created_at": "2022-09-04T14:37:40.593747Z",
"updated_at": "2022-09-04T14:37:40.593777Z",
"structure_string": "U2 Al20 Fe4\n1.0\n6.738770 -0.022419 -0.000000\n-0.926985 6.674746 -0.000000\n0.000000 0.000000 8.975663\nU Al Fe\n2 20 4\ndirect\n0.121202 0.878800 0.750000 U\n0.878799 0.121201 0.250000 U\n0.154995 0.845006 0.098046 Al\n0.845006 0.154994 0.598045 Al\n0.587992 0.864502 0.750000 Al\n0.412009 0.135498 0.250000 Al\n0.864502 0.587992 0.250000 Al\n0.135499 0.412009 0.750000 Al\n0.627250 0.372750 0.047878 Al\n0.372751 0.627250 0.952122 Al\n0.477626 0.219262 0.750000 Al\n0.776156 0.776156 0.500000 Al\n0.223845 0.223845 0.000000 Al\n0.223845 0.223845 0.500000 Al\n0.776156 0.776156 0.000000 Al\n0.154995 0.845006 0.401954 Al\n0.845006 0.154994 0.901954 Al\n0.780738 0.522375 0.750000 Al\n0.219262 0.477626 0.250000 Al\n0.522375 0.780739 0.250000 Al\n0.627250 0.372750 0.452122 Al\n0.372751 0.627250 0.547878 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.000000 Fe\n",
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{
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"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
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"structure_string": "Y2 P6 O18\n1.0\n-0.000000 -6.763391 0.000000\n-5.637043 -3.381695 4.347968\n-5.594060 -3.381695 -5.736460\nY P O\n2 6 18\ndirect\n0.784838 0.149669 0.745288 Y\n0.320206 0.649669 0.245288 Y\n0.810401 0.682471 0.909979 P\n0.597151 0.182471 0.409980 P\n0.213870 0.389489 0.020253 P\n0.376390 0.889489 0.520252 P\n-0.012781 0.118361 0.079666 P\n0.814755 0.618361 0.579666 P\n0.959265 0.684654 0.414886 O\n0.941196 0.184654 0.914887 O\n0.139822 0.934459 0.643951 O\n0.281769 0.434459 0.143951 O\n0.434546 0.790928 0.373818 O\n0.400710 0.290928 0.873818 O\n0.741851 0.088030 0.524439 O\n0.645681 0.588030 0.024439 O\n0.746450 0.131943 0.222067 O\n0.729880 0.891340 0.909070 O\n0.899542 0.631943 0.722066 O\n0.163473 0.925540 0.102343 O\n0.554476 0.771562 0.625093 O\n0.048870 0.271562 0.125094 O\n0.414040 0.086854 0.451643 O\n0.047464 0.586854 0.951643 O\n0.469711 0.391340 0.409070 O\n0.808645 0.425540 0.602344 O\n",
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"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
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"structure_string": "Mg16 B2 Pt8\n1.0\n7.513573 0.000000 4.337963\n2.504524 7.083865 4.337963\n0.000000 0.000000 8.675927\nMg B Pt\n16 2 8\ndirect\n0.675128 0.675128 0.074872 Mg\n0.074872 0.074872 0.675128 Mg\n-0.000000 0.500000 0.500000 Mg\n0.925128 0.324872 0.324872 Mg\n0.324871 0.925128 0.324872 Mg\n0.074872 0.675128 0.675129 Mg\n0.675128 0.074872 0.675128 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.324872 0.324872 0.925129 Mg\n0.324871 0.925128 0.925129 Mg\n0.925128 0.324872 0.925128 Mg\n0.074872 0.675128 0.074872 Mg\n0.500000 0.500000 0.500000 Mg\n0.925127 0.925128 0.324872 Mg\n0.675128 0.074872 0.074872 Mg\n0.625000 0.625000 0.625000 B\n0.375000 0.375000 0.375000 B\n0.274766 0.675702 0.274766 Pt\n0.725233 0.725234 0.725234 Pt\n0.725234 0.324298 0.725234 Pt\n0.324298 0.725234 0.725234 Pt\n0.675702 0.274766 0.274766 Pt\n0.274766 0.274766 0.274766 Pt\n0.274766 0.274766 0.675702 Pt\n0.725233 0.725234 0.324298 Pt\n",
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"created_at": "2022-09-04T14:38:08.396038Z",
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"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 4.868063 0.115448\n6.193759 0.000000 0.000000\n0.000000 -0.355020 -8.696046\nLi V P C O\n6 2 2 2 14\ndirect\n0.678474 0.410708 0.872992 Li\n0.196379 0.428299 0.685366 Li\n0.733639 0.714882 0.634396 Li\n0.266360 0.214882 0.365605 Li\n0.803621 0.928300 0.314634 Li\n0.321525 0.910708 0.127008 Li\n0.245025 0.965846 0.761438 V\n0.754975 0.465846 0.238563 V\n0.294550 0.707357 0.423541 P\n0.705449 0.207357 0.576459 P\n0.791863 0.803834 0.976028 C\n0.208136 0.303834 0.023972 C\n0.378687 0.261052 0.140291 O\n0.139021 0.511500 0.353952 O\n0.194064 0.911561 0.335154 O\n0.737997 0.212598 0.399282 O\n0.609331 0.681823 0.405518 O\n0.390668 0.181823 0.594482 O\n0.047164 0.850073 0.959039 O\n0.805935 0.411561 0.664846 O\n0.860978 0.011500 0.646048 O\n0.621313 0.761052 0.859709 O\n0.297576 0.290462 0.884787 O\n0.702424 0.790462 0.115214 O\n0.262002 0.712599 0.600719 O\n-0.047164 0.350073 0.040961 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"V",
"P",
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],
"chemical_system": "C-Li-O-P-V",
"density": 2.8747806895532224,
"density_atomic": 0.09925712931963025,
"volume": 261.9459194338994,
"volume_molar": 6.06721230130216,
"formula_full": "Li6 V2 P2 C2 O14",
"formula_reduced": "Li3VPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.890569553846154,
"spacegroup": 4
},
{
"id": "jvasp-98503",
"created_at": "2022-09-04T14:38:18.084073Z",
"updated_at": "2022-09-04T14:38:18.084091Z",
"structure_string": "Nb4 Pd6 Se16\n1.0\n3.606989 0.000000 0.000000\n0.000000 10.770274 0.000000\n0.000000 -0.000000 15.330467\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786288 0.883615 Nb\n0.500000 0.213712 0.116385 Nb\n0.500000 0.286288 0.616386 Nb\n0.500000 0.713712 0.383615 Nb\n0.000000 0.878787 0.283628 Pd\n0.000000 0.378787 0.216373 Pd\n0.000000 0.121213 0.716373 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.621212 0.783628 Pd\n0.500000 0.751372 0.716466 Se\n0.500000 0.455213 0.116291 Se\n0.500000 0.544786 0.883709 Se\n0.500000 0.748628 0.216466 Se\n0.500000 0.251372 0.783534 Se\n0.500000 0.248628 0.283534 Se\n0.000000 0.543304 0.342677 Se\n0.000000 0.268779 0.490336 Se\n0.000000 0.043304 0.157323 Se\n0.000000 0.956696 0.842677 Se\n0.000000 0.731220 0.509664 Se\n0.500000 0.044786 0.616292 Se\n0.000000 0.231220 0.990336 Se\n0.000000 0.768779 0.009664 Se\n0.000000 0.456696 0.657323 Se\n0.500000 0.955213 0.383709 Se\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Nb-Pd-Se",
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"formula_full": "Nb4 Pd6 Se16",
"formula_reduced": "Nb2Pd3Se8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 55
}
]
}