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{
"id": "mp-1216972",
"created_at": "2022-09-04T14:44:19.410721Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n-3.484042 3.559384 4.967008\n3.484042 -3.559384 4.967008\n3.484042 3.559384 -4.967008\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.624467 0.874467 0.750000 Cu\n0.375533 0.125533 0.250000 Cu\n0.232705 0.742910 0.489795 S\n0.753115 0.742910 0.010205 S\n0.755569 0.738604 0.483035 S\n0.755569 0.272533 0.016965 S\n0.767295 0.257090 0.510205 S\n0.246885 0.257090 0.989795 S\n0.244431 0.261396 0.516965 S\n0.244431 0.727467 0.983035 S\n",
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{
"id": "mp-1044668",
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"structure_string": "Zn6 Cu12 O24\n1.0\n5.947982 0.000427 -0.000604\n2.974361 5.150319 -0.000486\n8.920858 5.150222 14.533978\nZn Cu O\n6 12 24\ndirect\n0.121613 0.121706 0.045046 Zn\n0.123934 0.124085 0.375999 Zn\n0.500124 0.500001 0.999839 Zn\n0.123346 0.123273 0.710007 Zn\n0.877515 0.877345 0.289269 Zn\n0.874794 0.874831 0.625194 Zn\n0.000027 0.500047 0.166661 Cu\n0.500054 0.500042 0.166606 Cu\n0.999815 0.500102 0.500010 Cu\n0.500082 0.000020 0.166640 Cu\n0.498446 0.498381 0.334849 Cu\n0.500054 0.500103 0.499984 Cu\n0.000133 0.499493 0.833621 Cu\n0.500072 0.999805 0.500021 Cu\n0.499493 0.000151 0.833607 Cu\n0.500828 0.500841 0.665879 Cu\n0.499607 0.499626 0.833557 Cu\n0.876737 0.876633 0.956588 Cu\n0.253114 0.253591 0.092498 O\n0.259123 0.259229 0.241034 O\n0.252942 0.715768 0.092669 O\n0.715783 0.253291 0.092598 O\n0.289999 0.737966 0.244634 O\n0.261001 0.261005 0.420291 O\n0.738334 0.289934 0.244573 O\n0.744718 0.744490 0.088466 O\n0.261354 0.717250 0.420094 O\n0.260201 0.260292 0.572825 O\n0.738477 0.737992 0.244644 O\n0.717177 0.261382 0.420104 O\n0.282589 0.739088 0.579645 O\n0.261844 0.261282 0.754378 O\n0.739137 0.282630 0.579609 O\n0.740679 0.740654 0.426240 O\n0.259066 0.258705 0.908001 O\n0.261415 0.713933 0.754226 O\n0.739453 0.739418 0.579509 O\n0.713804 0.261095 0.754292 O\n0.277639 0.749538 0.908200 O\n0.737958 0.738356 0.761635 O\n0.749127 0.277531 0.908274 O\n0.748391 0.749098 0.908182 O\n",
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},
{
"id": "mp-760300",
"created_at": "2022-09-04T14:44:19.243807Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-1.475273 1.475273 10.398006\n1.475273 -1.475273 10.398006\n1.475273 1.475273 -10.398006\nLi Co O F\n3 2 2 3\ndirect\n0.596520 0.596520 0.000000 Li\n0.403480 0.403480 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.206932 0.206932 0.000000 Co\n0.793068 0.793068 0.000000 Co\n0.694952 0.694952 0.000000 O\n0.305048 0.305048 0.000000 O\n0.095821 0.095821 0.000000 F\n0.904179 0.904179 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Li3 Co2 O2 F3",
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{
"id": "mp-1200213",
"created_at": "2022-09-04T14:44:19.409794Z",
"structure_string": "Pd2 Rh2 N20 O20\n1.0\n9.881917 0.000000 0.000000\n0.000000 8.025853 0.000000\n0.000000 3.540346 10.187730\nPd Rh N O\n2 2 20 20\ndirect\n0.250000 0.691747 0.231450 Pd\n0.750000 0.308253 0.768550 Pd\n0.750000 0.108902 0.343573 Rh\n0.250000 0.891098 0.656427 Rh\n0.750000 0.532562 0.228496 N\n0.250000 0.467438 0.771504 N\n0.602088 0.189423 0.466562 N\n0.102088 0.810577 0.533438 N\n0.397912 0.810577 0.533438 N\n0.897912 0.189423 0.466562 N\n0.603509 0.172556 0.181144 N\n0.103509 0.827444 0.818856 N\n0.396491 0.827444 0.818856 N\n0.896491 0.172556 0.181144 N\n0.250000 0.911027 0.095982 N\n0.750000 0.088973 0.904018 N\n0.044326 0.688344 0.245607 N\n0.544326 0.311656 0.754393 N\n0.955674 0.311656 0.754393 N\n0.455674 0.688344 0.245607 N\n0.250000 0.515929 0.150955 N\n0.750000 0.484071 0.849045 N\n0.750000 0.890451 0.406678 N\n0.250000 0.109549 0.593322 N\n0.750000 0.603751 0.111044 O\n0.250000 0.396249 0.888956 O\n0.750000 0.583884 0.322215 O\n0.250000 0.416116 0.677785 O\n0.523608 0.309399 0.415050 O\n0.023608 0.690601 0.584950 O\n0.476392 0.690601 0.584950 O\n0.976392 0.309399 0.415050 O\n0.609197 0.102135 0.584083 O\n0.109197 0.897865 0.415917 O\n0.390803 0.897865 0.415917 O\n0.890803 0.102135 0.584083 O\n0.539163 0.308875 0.160535 O\n0.039163 0.691125 0.839465 O\n0.460837 0.691125 0.839465 O\n0.960837 0.308875 0.160535 O\n0.598878 0.065242 0.123246 O\n0.098878 0.934758 0.876754 O\n0.401122 0.934758 0.876754 O\n0.901122 0.065242 0.123246 O\n",
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],
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"formula_full": "Pd2 Rh2 N20 O20",
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"spacegroup": 11
},
{
"id": "mp-1207221",
"created_at": "2022-09-04T14:44:19.360346Z",
"structure_string": "In4 Sb2\n1.0\n2.689952 -4.659134 0.000000\n2.689952 4.659134 0.000000\n0.000000 0.000000 6.722552\nIn Sb\n4 2\ndirect\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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"formula_full": "In4 Sb2",
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{
"id": "mp-1026556",
"created_at": "2022-09-04T14:44:19.309303Z",
"structure_string": "Mg14 Cr1 C1\n1.0\n6.305467 -0.080398 0.000000\n-3.222360 5.581291 0.000000\n0.000000 0.000000 9.682850\nMg Cr C\n14 1 1\ndirect\n0.177656 0.338827 0.625000 Mg\n0.171235 0.835617 0.625000 Mg\n0.738906 0.379480 0.125000 Mg\n0.659976 0.334823 0.625000 Mg\n0.738906 0.859425 0.125000 Mg\n0.659976 0.825152 0.625000 Mg\n0.317881 0.143415 0.337038 Mg\n0.317881 0.143415 0.912962 Mg\n0.317881 0.674467 0.337038 Mg\n0.317881 0.674467 0.912962 Mg\n0.834465 0.167233 0.376886 Mg\n0.834465 0.167233 0.873114 Mg\n0.837505 0.668753 0.367060 Mg\n0.837505 0.668753 0.882940 Mg\n0.173187 0.336593 0.125000 Cr\n0.064690 0.782345 0.125000 C\n",
"nsites": 16,
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{
"id": "mp-1178420",
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"structure_string": "Co4 Pb4 O12\n1.0\n2.526812 -4.910113 0.004549\n5.772693 -0.128818 -0.081732\n-2.516907 -1.307473 9.121948\nCo Pb O\n4 4 12\ndirect\n0.968383 0.063343 0.677505 Co\n0.531577 0.936693 0.822517 Co\n0.468490 0.063095 0.177412 Co\n0.031479 0.936840 0.322557 Co\n0.792107 0.415522 0.069375 Pb\n0.292289 0.415492 0.569187 Pb\n0.707761 0.584561 0.430745 Pb\n0.207892 0.584397 0.930671 Pb\n0.037451 0.240850 0.228573 O\n0.537462 0.240705 0.728446 O\n0.583080 0.240943 0.367047 O\n0.082997 0.240893 0.867116 O\n0.518827 0.240248 0.025190 O\n0.019015 0.240262 0.525137 O\n0.981127 0.759766 0.474809 O\n0.481041 0.759694 0.974845 O\n0.916920 0.759171 0.132935 O\n0.416965 0.759092 0.632923 O\n0.462595 0.759240 0.271481 O\n0.962543 0.759195 0.771531 O\n",
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{
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"structure_string": "Na1 Li2 V1 F6\n1.0\n5.792956 0.000000 0.000000\n2.896478 5.016847 0.000000\n2.896478 1.672282 4.729929\nNa Li V F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 V\n0.236214 0.763786 0.236214 F\n0.763786 0.763786 0.236214 F\n0.763786 0.236214 0.763786 F\n0.763786 0.236214 0.236214 F\n0.236214 0.763786 0.763786 F\n0.236214 0.236214 0.763786 F\n",
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{
"id": "mp-1183089",
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{
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"structure_string": "Ti2 Ir1 W1\n1.0\n0.000000 3.132868 3.132868\n3.132868 0.000000 3.132868\n3.132868 3.132868 0.000000\nTi Ir W\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 W\n",
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{
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"structure_string": "Sc2 Cd1 Ga1\n1.0\n-5.724604 6.154295 8.539208\n5.724604 -6.154295 8.539208\n5.724604 6.154295 -8.539208\nSc Cd Ga\n2 1 1\ndirect\n0.000000 0.230902 0.230902 Sc\n0.000000 0.769098 0.769098 Sc\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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"total_magnetization": 0.0065445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.218000Z",
"spacegroup": 71
},
{
"id": "mp-531125",
"created_at": "2022-09-04T14:44:19.555636Z",
"structure_string": "Ag28 Pb12 O36\n1.0\n8.865848 0.000000 0.000000\n-0.672220 8.858498 0.000000\n-2.128522 -2.226074 15.642281\nAg Pb O\n28 12 36\ndirect\n0.583388 0.584570 0.835364 Ag\n0.247434 0.247768 0.498548 Ag\n0.334495 0.333249 0.835297 Ag\n0.162776 0.164228 0.665201 Ag\n0.081786 0.083333 0.833119 Ag\n0.918214 0.916667 0.166881 Ag\n0.533947 0.300992 0.666095 Ag\n0.801376 0.034611 0.663854 Ag\n0.837224 0.835772 0.334799 Ag\n0.752566 0.752232 0.501452 Ag\n0.834403 0.833417 0.833419 Ag\n0.665505 0.666751 0.164703 Ag\n0.466053 0.699008 0.333905 Ag\n0.666404 0.668701 0.666346 Ag\n0.198624 0.965389 0.336146 Ag\n0.500000 0.500000 0.500000 Ag\n0.416612 0.415430 0.164636 Ag\n0.333596 0.331299 0.333654 Ag\n0.031883 0.797593 0.668147 Ag\n0.132445 0.365466 0.999730 Ag\n0.867555 0.634534 0.000270 Ag\n0.300575 0.530863 0.667104 Ag\n0.165597 0.166583 0.166581 Ag\n0.968117 0.202407 0.331853 Ag\n0.000000 0.000000 0.000000 Ag\n0.699425 0.469137 0.332896 Ag\n0.629053 0.863026 0.999948 Ag\n0.370947 0.136974 0.000052 Ag\n0.944078 0.443999 0.778735 Pb\n0.718530 0.223746 0.891036 Pb\n0.616729 0.110618 0.446753 Pb\n0.443438 0.944645 0.776957 Pb\n0.383271 0.889382 0.553247 Pb\n0.281470 0.776254 0.108964 Pb\n0.227613 0.721658 0.891394 Pb\n0.111196 0.615756 0.445253 Pb\n0.055922 0.556001 0.221265 Pb\n0.888804 0.384244 0.554747 Pb\n0.772387 0.278342 0.108606 Pb\n0.556562 0.055355 0.223043 Pb\n0.160131 0.466888 0.875578 O\n0.073762 0.381857 0.667152 O\n0.778005 0.470480 0.875542 O\n0.884160 0.196877 0.793630 O\n0.821915 0.137478 0.543195 O\n0.744071 0.050626 0.334290 O\n0.592804 0.278611 0.999432 O\n0.507251 0.199761 0.791674 O\n0.443962 0.136433 0.540465 O\n0.658639 0.966958 0.873895 O\n0.556038 0.863567 0.459535 O\n0.492749 0.800239 0.208326 O\n0.571071 0.884206 0.665317 O\n0.407196 0.721389 0.000568 O\n0.255929 0.949374 0.665710 O\n0.278342 0.969819 0.873762 O\n0.178085 0.862522 0.456805 O\n0.115840 0.803123 0.206370 O\n0.388392 0.696850 0.792289 O\n0.326024 0.632620 0.542656 O\n0.221995 0.529520 0.124458 O\n0.240009 0.547315 0.333414 O\n0.090885 0.784363 0.999783 O\n0.926238 0.618143 0.332848 O\n0.010993 0.698768 0.794425 O\n0.839869 0.533112 0.124422 O\n0.945454 0.634840 0.541929 O\n0.054546 0.365160 0.458071 O\n0.989007 0.301232 0.205575 O\n0.909115 0.215637 0.000217 O\n0.759991 0.452685 0.666586 O\n0.673976 0.367380 0.457344 O\n0.611608 0.303150 0.207711 O\n0.721658 0.030181 0.126238 O\n0.428929 0.115794 0.334683 O\n0.341361 0.033042 0.126105 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.221748392782349,
"density_atomic": 0.06186330757081352,
"volume": 1228.5149789801414,
"volume_molar": 9.73459227524586,
"formula_full": "Ag28 Pb12 O36",
"formula_reduced": "Ag7(PbO3)3",
"formula_anonymous": "A3B7C9",
"energy": -364.03631203,
"energy_per_atom": -4.789951474078947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.30431203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.583000Z",
"spacegroup": 2
}
]
}