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{
"id": "mp-1247546",
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{
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{
"id": "mp-1291670",
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"structure_string": "Li4 V6 Co2 O16\n1.0\n-5.807320 0.052202 -0.000326\n2.888389 1.683037 -9.697669\n2.948203 -5.182092 -0.004975\nLi V Co O\n4 6 2 16\ndirect\n0.626619 0.439075 0.313523 Li\n0.627963 0.935273 0.810001 Li\n0.368609 0.060688 0.187338 Li\n0.374112 0.563267 0.690435 Li\n0.000587 0.504753 0.005334 V\n0.997305 0.250391 0.250771 V\n0.008356 0.753954 0.259998 V\n0.993544 0.997716 0.494253 V\n0.998415 0.748726 0.747121 V\n0.002204 0.249279 0.750792 V\n0.501537 0.747798 0.247278 Co\n0.500491 0.252533 0.749460 Co\n0.782327 0.140231 0.385175 O\n0.785555 0.622774 0.901875 O\n0.210086 0.368486 0.113169 O\n0.219819 0.866700 0.601074 O\n0.753957 0.862578 0.146597 O\n0.768604 0.367010 0.662948 O\n0.764705 0.642958 0.370399 O\n0.762107 0.146213 0.884056 O\n0.750655 0.867068 0.593556 O\n0.752934 0.366836 0.096535 O\n0.245226 0.626048 0.905754 O\n0.244842 0.137992 0.399573 O\n0.235331 0.852785 0.125589 O\n0.237030 0.357250 0.614438 O\n0.248207 0.630061 0.343706 O\n0.238875 0.141558 0.849250 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09641684796148837,
"volume": 290.4056769329775,
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"formula_full": "Li4 V6 Co2 O16",
"formula_reduced": "Li2V3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -219.26063566,
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"spacegroup": 1
},
{
"id": "mp-1111207",
"created_at": "2022-09-04T14:48:24.753914Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n0.000000 5.581160 5.581160\n5.581160 0.000000 5.581160\n5.581160 5.581160 0.000000\nK Rb Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.776625 0.223375 0.223375 Cl\n0.223375 0.223375 0.776625 Cl\n0.223375 0.776625 0.776625 Cl\n0.223375 0.776625 0.223375 Cl\n0.776625 0.223375 0.776625 Cl\n0.776625 0.776625 0.223375 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.02876051015760762,
"volume": 347.69897839780975,
"volume_molar": 20.938921900198096,
"formula_full": "K2 Rb1 Sc1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1225186",
"created_at": "2022-09-04T14:48:24.860016Z",
"structure_string": "Fe4 Si2\n1.0\n2.797184 0.000000 0.000000\n0.000000 2.797184 0.000000\n0.000000 0.000000 8.331661\nFe Si\n4 2\ndirect\n0.000000 0.000000 0.826166 Fe\n0.000000 0.000000 0.173834 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.331949 Si\n0.500000 0.500000 0.668051 Si\n",
"nsites": 6,
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"elements": [
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"Si"
],
"chemical_system": "Fe-Si",
"density": 7.120926216137652,
"density_atomic": 0.092040207396807,
"volume": 65.18890134756637,
"volume_molar": 6.542945665079974,
"formula_full": "Fe4 Si2",
"formula_reduced": "Fe2Si",
"formula_anonymous": "AB2",
"energy": -46.48719326,
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"updated_at": "2021-11-28T01:39:29.064000Z",
"spacegroup": 123
},
{
"id": "mp-1207121",
"created_at": "2022-09-04T14:48:31.165735Z",
"structure_string": "Fe2 Si1 Ni1\n1.0\n0.000000 2.819529 2.819529\n2.819529 0.000000 2.819529\n2.819529 2.819529 0.000000\nFe Si Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 4,
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"elements": [
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"density": 7.351599963364856,
"density_atomic": 0.08922782321238963,
"volume": 44.82906627094075,
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"formula_full": "Fe2 Si1 Ni1",
"formula_reduced": "Fe2SiNi",
"formula_anonymous": "ABC2",
"energy": -29.28225629,
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"spacegroup": 216
},
{
"id": "mp-1042090",
"created_at": "2022-09-04T14:48:24.702868Z",
"structure_string": "Mg4 Ni8 O16\n1.0\n2.927728 0.000000 0.000000\n0.000000 9.288627 0.000000\n0.000000 0.000000 9.529088\nMg Ni O\n4 8 16\ndirect\n0.804141 0.250000 0.852927 Mg\n0.804141 0.750000 0.647073 Mg\n0.195859 0.250000 0.352927 Mg\n0.195859 0.750000 0.147073 Mg\n0.275593 0.070236 0.613401 Ni\n0.275593 0.570236 0.886599 Ni\n0.724407 0.570236 0.386599 Ni\n0.275593 0.929764 0.886599 Ni\n0.724407 0.929764 0.386599 Ni\n0.275593 0.429764 0.613401 Ni\n0.724407 0.429764 0.113401 Ni\n0.724407 0.070236 0.113401 Ni\n0.723437 0.386703 0.472613 O\n0.276563 0.613297 0.527387 O\n0.848798 0.500000 0.750000 O\n0.276563 0.386703 0.972613 O\n0.276563 0.113297 0.972613 O\n0.303454 0.750000 0.795118 O\n0.723437 0.613297 0.027387 O\n0.696546 0.750000 0.295118 O\n0.848798 0.000000 0.750000 O\n0.151202 0.500000 0.250000 O\n0.723437 0.113297 0.472613 O\n0.696546 0.250000 0.204882 O\n0.303454 0.250000 0.704882 O\n0.151202 0.000000 0.250000 O\n0.723437 0.886703 0.027387 O\n0.276563 0.886703 0.527387 O\n",
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"density": 5.272145809645424,
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"formula_full": "Mg4 Ni8 O16",
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"spacegroup": 57
},
{
"id": "mp-1211913",
"created_at": "2022-09-04T14:48:24.723994Z",
"structure_string": "K6 Mn10 Si24 O60\n1.0\n5.315509 -9.206731 0.000000\n5.315509 9.206731 0.000000\n0.000000 0.000000 14.496083\nK Mn Si O\n6 10 24 60\ndirect\n0.333333 0.666667 0.500000 K\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.000000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.500000 0.750000 Mn\n0.500000 0.500000 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.250000 Mn\n0.109982 0.338443 0.611958 Si\n0.890018 0.661557 0.388042 Si\n0.661557 0.771538 0.611958 Si\n0.890018 0.661557 0.611958 Si\n0.338443 0.109982 0.888042 Si\n0.338443 0.228462 0.388042 Si\n0.109982 0.338443 0.388042 Si\n0.661557 0.890018 0.111958 Si\n0.228462 0.890018 0.611958 Si\n0.338443 0.228462 0.611958 Si\n0.771538 0.661557 0.888042 Si\n0.771538 0.109982 0.388042 Si\n0.661557 0.771538 0.388042 Si\n0.228462 0.338443 0.111958 Si\n0.661557 0.890018 0.888042 Si\n0.338443 0.109982 0.111958 Si\n0.771538 0.109982 0.611958 Si\n0.228462 0.338443 0.888042 Si\n0.228462 0.890018 0.388042 Si\n0.771538 0.661557 0.111958 Si\n0.890018 0.228462 0.888042 Si\n0.109982 0.771538 0.111958 Si\n0.109982 0.771538 0.888042 Si\n0.890018 0.228462 0.111958 Si\n0.121584 0.365138 0.500000 O\n0.878416 0.634862 0.500000 O\n0.634862 0.756446 0.500000 O\n0.365138 0.121584 0.000000 O\n0.365138 0.243554 0.500000 O\n0.634862 0.878416 0.000000 O\n0.243554 0.878416 0.500000 O\n0.756446 0.634862 0.000000 O\n0.756446 0.121584 0.500000 O\n0.243554 0.365138 0.000000 O\n0.878416 0.243554 0.000000 O\n0.121584 0.756446 0.000000 O\n0.269542 0.056364 0.640014 O\n0.730458 0.943636 0.359986 O\n0.943636 0.213178 0.640014 O\n0.730458 0.943636 0.640014 O\n0.056364 0.269542 0.859986 O\n0.056364 0.786822 0.359986 O\n0.269542 0.056364 0.359986 O\n0.943636 0.730458 0.140014 O\n0.786822 0.730458 0.640014 O\n0.056364 0.786822 0.640014 O\n0.213178 0.943636 0.859986 O\n0.213178 0.269542 0.359986 O\n0.943636 0.213178 0.359986 O\n0.786822 0.056364 0.140014 O\n0.943636 0.730458 0.859986 O\n0.056364 0.269542 0.140014 O\n0.213178 0.269542 0.640014 O\n0.786822 0.056364 0.859986 O\n0.786822 0.730458 0.359986 O\n0.213178 0.943636 0.140014 O\n0.730458 0.786822 0.859986 O\n0.269542 0.213178 0.140014 O\n0.269542 0.213178 0.859986 O\n0.730458 0.786822 0.140014 O\n0.155628 0.489187 0.664599 O\n0.844372 0.510813 0.335401 O\n0.510813 0.666441 0.664599 O\n0.844372 0.510813 0.664599 O\n0.489187 0.155628 0.835401 O\n0.489187 0.333559 0.335401 O\n0.155628 0.489187 0.335401 O\n0.510813 0.844372 0.164599 O\n0.333559 0.844372 0.664599 O\n0.489187 0.333559 0.664599 O\n0.666441 0.510813 0.835401 O\n0.666441 0.155628 0.335401 O\n0.510813 0.666441 0.335401 O\n0.333559 0.489187 0.164599 O\n0.510813 0.844372 0.835401 O\n0.489187 0.155628 0.164599 O\n0.666441 0.155628 0.664599 O\n0.333559 0.489187 0.835401 O\n0.333559 0.844372 0.335401 O\n0.666441 0.510813 0.164599 O\n0.844372 0.333559 0.835401 O\n0.155628 0.666441 0.164599 O\n0.155628 0.666441 0.835401 O\n0.844372 0.333559 0.164599 O\n",
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"formula_full": "K6 Mn10 Si24 O60",
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{
"id": "mp-1214383",
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"structure_string": "Bi2 Ru6 C18 O18\n1.0\n8.291642 0.000000 0.000000\n-3.369150 -8.718164 0.000000\n-3.982579 1.040428 -12.000217\nBi Ru C O\n2 6 18 18\ndirect\n0.007878 0.785897 0.903044 Bi\n0.992122 0.214103 0.096956 Bi\n0.009723 0.454797 0.232512 Ru\n0.990277 0.545203 0.767488 Ru\n0.201167 0.881309 0.751764 Ru\n0.798833 0.118691 0.248236 Ru\n0.789472 0.759170 0.679569 Ru\n0.210528 0.240830 0.320431 Ru\n0.232692 0.085303 0.785265 C\n0.767308 0.914697 0.214735 C\n0.284711 0.905919 0.623857 C\n0.715289 0.094081 0.376143 C\n0.417104 0.886935 0.859868 C\n0.582896 0.113065 0.140132 C\n0.199963 0.600589 0.192157 C\n0.800037 0.399411 0.807843 C\n0.586090 0.641703 0.721034 C\n0.413910 0.358297 0.278966 C\n0.178549 0.517368 0.883952 C\n0.821451 0.482632 0.116048 C\n0.776949 0.949464 0.706901 C\n0.223051 0.050536 0.293099 C\n0.004716 0.577768 0.349920 C\n0.995284 0.422232 0.650080 C\n0.673433 0.727288 0.519515 C\n0.326567 0.272712 0.480485 C\n0.457554 0.571119 0.745699 O\n0.542446 0.428881 0.254301 O\n0.236834 0.934510 0.276376 O\n0.763166 0.065490 0.723624 O\n0.314061 0.692016 0.164317 O\n0.685939 0.307984 0.835683 O\n0.554800 0.893920 0.926223 O\n0.445200 0.106080 0.073777 O\n0.004352 0.345886 0.583534 O\n0.995648 0.654114 0.416466 O\n0.346716 0.924055 0.551803 O\n0.653284 0.075945 0.448197 O\n0.254864 0.212287 0.806954 O\n0.745136 0.787713 0.193046 O\n0.592245 0.709891 0.424727 O\n0.407755 0.290109 0.575273 O\n0.292552 0.496516 0.956715 O\n0.707448 0.503484 0.043285 O\n",
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