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"structure_string": "Nd2 P10\n1.0\n0.000000 5.024538 0.033894\n9.640113 0.000000 0.000000\n0.000000 -1.170172 -5.369634\nNd P\n2 10\ndirect\n0.985106 0.250000 0.648308 Nd\n0.014895 0.750000 0.351692 Nd\n0.714037 0.250000 0.097148 P\n0.285963 0.750000 0.902852 P\n0.382668 0.409460 0.044421 P\n0.617333 0.909460 0.955579 P\n0.617333 0.590539 0.955579 P\n0.382668 0.090540 0.044421 P\n0.290563 0.467879 0.400917 P\n0.709438 0.967879 0.599083 P\n0.709438 0.532121 0.599083 P\n0.290563 0.032121 0.400917 P\n",
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{
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"structure_string": "Na6 V2 B2 As2 O14\n1.0\n0.000000 5.313745 0.001381\n6.678767 0.000000 0.000000\n0.000000 -0.217945 -9.098978\nNa V B As O\n6 2 2 2 14\ndirect\n0.235894 0.750000 0.074778 Na\n0.753662 0.000406 0.243287 Na\n0.753662 0.499594 0.243287 Na\n0.246338 0.500406 0.756713 Na\n0.246338 0.999594 0.756713 Na\n0.764105 0.250000 0.925222 Na\n0.219153 0.250000 0.326354 V\n0.780847 0.750000 0.673646 V\n0.723144 0.750000 0.938855 B\n0.276856 0.250000 0.061146 B\n0.287560 0.750000 0.423684 As\n0.712440 0.250000 0.576316 As\n0.529939 0.750000 0.828068 O\n0.794773 0.051324 0.689693 O\n0.794773 0.448676 0.689693 O\n0.391600 0.250000 0.537633 O\n0.128512 0.750000 0.585505 O\n0.871488 0.250000 0.414495 O\n0.678829 0.750000 0.083553 O\n0.205227 0.551324 0.310307 O\n0.205227 0.948676 0.310307 O\n0.470061 0.250000 0.171933 O\n0.039457 0.250000 0.124459 O\n0.960543 0.750000 0.875542 O\n0.608400 0.750000 0.462368 O\n0.321171 0.250000 0.916447 O\n",
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"structure_string": "Zn6 Mo4 O18\n1.0\n0.000000 7.817503 0.149818\n7.167960 0.000000 0.000000\n0.000000 -3.774702 -7.508180\nZn Mo O\n6 4 18\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.155863 0.250000 0.798934 Zn\n0.844137 0.750000 0.201066 Zn\n0.341584 0.250000 0.242204 Zn\n0.658416 0.750000 0.757795 Zn\n0.445857 0.750000 0.278204 Mo\n0.554143 0.250000 0.721796 Mo\n0.844869 0.250000 0.302764 Mo\n0.155131 0.750000 0.697236 Mo\n0.569156 0.750000 0.146439 O\n0.884148 0.450547 0.197510 O\n0.115851 0.950547 0.802490 O\n0.115851 0.549453 0.802490 O\n0.884148 0.049453 0.197510 O\n0.618497 0.750000 0.507577 O\n0.381503 0.250000 0.492422 O\n0.430844 0.250000 0.853560 O\n0.993230 0.750000 0.464681 O\n0.293500 0.950854 0.225391 O\n0.293500 0.549146 0.225391 O\n0.706500 0.049146 0.774609 O\n0.104497 0.250000 0.008371 O\n0.006770 0.250000 0.535318 O\n0.393131 0.750000 0.723424 O\n0.606868 0.250000 0.276575 O\n0.706500 0.450854 0.774609 O\n0.895502 0.750000 0.991628 O\n",
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"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 6.784634 -0.014485\n6.878693 0.000000 0.000000\n0.000000 -2.251303 -7.379244\nCa Sn S\n4 2 8\ndirect\n0.713809 0.250000 0.056433 Ca\n0.286190 0.750000 0.943566 Ca\n0.722656 0.250000 0.552916 Ca\n0.277343 0.750000 0.447083 Ca\n0.241913 0.250000 0.187110 Sn\n0.758086 0.750000 0.812889 Sn\n0.035088 0.250000 0.880853 S\n0.964912 0.750000 0.119145 S\n0.042223 0.250000 0.392026 S\n0.957777 0.750000 0.607973 S\n0.498882 0.507149 0.251571 S\n0.501117 0.007149 0.748428 S\n0.501117 0.492850 0.748428 S\n0.498882 0.992850 0.251571 S\n",
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"structure_string": "Li6 Fe2 Si2 C2 O14\n1.0\n0.000000 4.941210 0.025707\n6.359260 0.000000 0.000000\n0.000000 -0.512360 -8.437657\nLi Fe Si C O\n6 2 2 2 14\ndirect\n0.234246 0.750000 0.112055 Li\n0.758554 0.984669 0.265062 Li\n0.758554 0.515331 0.265062 Li\n0.241446 0.484669 0.734938 Li\n0.241446 0.015331 0.734938 Li\n0.765754 0.250000 0.887945 Li\n0.208667 0.250000 0.346791 Fe\n0.791333 0.750000 0.653209 Fe\n0.718225 0.250000 0.580719 Si\n0.281775 0.750000 0.419281 Si\n0.281644 0.250000 0.033899 C\n0.718356 0.750000 0.966101 C\n0.538604 0.750000 0.845896 O\n0.823899 0.052440 0.693772 O\n0.823899 0.447560 0.693772 O\n0.380879 0.250000 0.558993 O\n0.175823 0.750000 0.598466 O\n0.824177 0.250000 0.401534 O\n0.636558 0.750000 0.109044 O\n0.176101 0.552440 0.306228 O\n0.176101 0.947560 0.306228 O\n0.461396 0.250000 0.154104 O\n0.029041 0.250000 0.061401 O\n0.970959 0.750000 0.938599 O\n0.619121 0.750000 0.441007 O\n0.363442 0.250000 0.890956 O\n",
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{
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{
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"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
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"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sr",
"density": 2.8433562452191223,
"density_atomic": 0.06185139829439443,
"volume": 420.3623639395776,
"volume_molar": 9.736466637886481,
"formula_full": "K6 Sr2 P2 C2 O14",
"formula_reduced": "K3SrPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.946250793076923,
"spacegroup": 11
},
{
"id": "jvasp-9820",
"created_at": "2022-09-04T14:38:30.649655Z",
"updated_at": "2022-09-04T14:38:30.649671Z",
"structure_string": "Mg4 Cr4 O8\n1.0\n2.920767 -0.000129 -0.000106\n0.000285 7.551685 -0.136918\n0.000431 1.052978 7.750808\nMg Cr O\n4 4 8\ndirect\n0.749994 0.962147 0.169548 Mg\n0.250005 0.037852 0.830451 Mg\n0.249996 0.316511 0.064210 Mg\n0.750003 0.683488 0.935789 Mg\n0.250005 0.808909 0.562040 Cr\n0.249991 0.601163 0.281215 Cr\n0.750008 0.398837 0.718785 Cr\n0.749994 0.191090 0.437959 Cr\n0.249999 0.244146 0.615054 O\n0.250014 0.517303 0.840072 O\n0.749985 0.482696 0.159928 O\n0.750000 0.755854 0.384945 O\n0.750010 0.878803 0.718617 O\n0.249998 0.831352 0.043900 O\n0.249989 0.121196 0.281382 O\n0.750002 0.168647 0.956099 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 4.19740593405073,
"density_atomic": 0.09336063789698085,
"volume": 171.37843485661764,
"volume_molar": 6.450406612094011,
"formula_full": "Mg4 Cr4 O8",
"formula_reduced": "MgCrO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6501733625000004,
"spacegroup": 11
}
]
}