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{
"id": "jvasp-57298",
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"structure_string": "K4 Fe2 C8 O8\n1.0\n5.453307 0.000000 1.305504\n2.726654 5.677403 0.652752\n0.072382 0.000000 11.737301\nK Fe C O\n4 2 8 8\ndirect\n0.447070 0.749998 0.105901 K\n0.802931 0.749998 0.394098 K\n0.197068 0.250002 0.605901 K\n0.552930 0.250002 0.894098 K\n0.125005 0.749989 0.750000 Fe\n0.874995 0.250010 0.250000 Fe\n0.795385 0.100033 0.159237 C\n0.104582 0.100033 0.340763 C\n0.445370 0.600012 0.659257 C\n0.045383 0.399987 0.159257 C\n0.204615 0.899966 0.840763 C\n0.895418 0.899966 0.659237 C\n0.554629 0.399987 0.340743 C\n0.954617 0.600012 0.840743 C\n0.667106 0.509545 0.597240 O\n0.264334 0.009557 0.402769 O\n0.176650 0.490455 0.097241 O\n0.735666 0.990442 0.597230 O\n0.273890 0.990442 0.902769 O\n0.823349 0.509545 0.902759 O\n0.726110 0.009557 0.097230 O\n0.332894 0.490455 0.402759 O\n",
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{
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"structure_string": "Li4 Mn2 Ni2 O8\n1.0\n5.793512 -0.193142 0.051408\n0.159852 5.794526 0.051408\n-2.940713 -2.766850 4.035977\nLi Mn Ni O\n4 2 2 8\ndirect\n0.000000 0.500001 0.500001 Li\n0.500000 0.500001 0.500001 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500001 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.233693 0.766310 0.005997 O\n0.225120 0.230044 0.477579 O\n0.233691 0.766307 0.494005 O\n0.769957 0.774881 0.022423 O\n0.230044 0.225121 0.977579 O\n0.766309 0.233694 0.505997 O\n0.774880 0.769958 0.522423 O\n0.766307 0.233692 0.994005 O\n",
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{
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"created_at": "2022-09-04T14:38:06.800724Z",
"updated_at": "2022-09-04T14:38:06.800738Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.672029 0.000000 0.000000\n0.000000 11.551244 0.000000\n0.000000 0.000000 13.798508\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.329250 0.342823 Fe\n0.750000 0.670750 0.657177 Fe\n0.250000 0.829249 0.157177 Fe\n0.750000 0.170750 0.842823 Fe\n0.750000 0.527730 0.109605 Bi\n0.250000 0.972270 0.609605 Bi\n0.250000 0.472270 0.890395 Bi\n0.750000 0.027730 0.390395 Bi\n0.750000 0.851819 0.920250 Sb\n0.250000 0.148180 0.079751 Sb\n0.750000 0.351819 0.579751 Sb\n0.250000 0.648180 0.420249 Sb\n0.750000 0.437408 0.402668 S\n0.750000 0.217835 0.285805 S\n0.250000 0.394342 0.193178 S\n0.250000 0.282164 0.785805 S\n0.750000 0.264741 0.988662 S\n0.250000 0.735259 0.011338 S\n0.750000 0.105658 0.693178 S\n0.250000 0.062592 0.902668 S\n0.750000 0.605657 0.806822 S\n0.750000 0.717835 0.214195 S\n0.250000 0.562592 0.597332 S\n0.250000 0.235259 0.488662 S\n0.250000 0.894342 0.306822 S\n0.750000 0.937408 0.097332 S\n0.750000 0.764741 0.511338 S\n0.250000 0.782164 0.714195 S\n",
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{
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"created_at": "2022-09-04T14:38:03.578341Z",
"updated_at": "2022-09-04T14:38:03.578361Z",
"structure_string": "Tl4 Pt2 C8 N8\n1.0\n6.123351 0.000000 -1.643969\n0.000000 7.305080 0.000000\n-0.027969 0.000000 9.568122\nTl Pt C N\n4 2 8 8\ndirect\n0.731841 0.649716 0.417716 Tl\n0.768159 0.149716 0.082284 Tl\n0.268159 0.350284 0.582284 Tl\n0.231841 0.850284 0.917715 Tl\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.195716 0.500013 0.200852 C\n0.708740 0.162252 0.435689 C\n0.208740 0.337748 0.935689 C\n0.304284 0.000013 0.299147 C\n0.804284 0.499987 0.799147 C\n0.695716 -0.000013 0.700852 C\n0.791259 0.662252 0.064311 C\n0.291259 0.837748 0.564311 C\n0.328787 0.241354 0.895516 N\n0.810128 0.000393 0.818821 N\n0.671212 0.758646 0.104484 N\n0.310128 0.499607 0.318821 N\n0.828787 0.258646 0.395516 N\n0.189872 0.999607 0.181178 N\n0.171212 0.741354 0.604484 N\n0.689872 0.500393 0.681178 N\n",
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{
"id": "jvasp-88839",
"created_at": "2022-09-04T14:38:12.052681Z",
"updated_at": "2022-09-04T14:38:12.052706Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.813143 0.000000 0.000000\n0.000000 5.956277 0.000000\n0.000000 0.000000 8.268612\nSr Cd W O\n4 2 2 12\ndirect\n0.000000 0.511715 0.256893 Sr\n0.000000 0.511715 0.743107 Sr\n0.500000 0.950287 0.243107 Sr\n0.500000 0.950287 0.756893 Sr\n0.500000 0.464848 0.000000 Cd\n0.000000 -0.002849 0.500000 Cd\n0.000000 0.974363 0.000000 W\n0.500000 0.487636 0.500000 W\n0.232474 0.736877 0.000000 O\n0.767526 0.736877 0.000000 O\n0.500000 0.506072 0.732624 O\n0.261182 0.269161 0.500000 O\n0.738818 0.269161 0.500000 O\n0.267526 0.725123 0.500000 O\n0.732473 0.725123 0.500000 O\n0.000000 0.955930 0.232627 O\n0.000000 0.955930 0.767373 O\n0.500000 0.506072 0.267376 O\n0.238821 0.192838 0.000000 O\n0.761179 0.192838 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:04.462235Z",
"updated_at": "2022-09-04T14:38:04.462253Z",
"structure_string": "Sr2 Y1 Sb1 O6\n1.0\n5.118675 -0.000000 2.955268\n1.706225 4.825932 2.955268\n-0.000000 -0.000000 5.910536\nSr Y Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500001 Sb\n0.262133 0.737867 0.737868 O\n0.262133 0.737867 0.262133 O\n0.737867 0.262132 0.737869 O\n0.262132 0.262132 0.737868 O\n0.737867 0.262132 0.262133 O\n0.737868 0.737867 0.262133 O\n",
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"created_at": "2022-09-04T14:38:06.785664Z",
"updated_at": "2022-09-04T14:38:06.785693Z",
"structure_string": "Cu4 P8 H16 O16\n1.0\n5.373505 0.000000 0.000000\n-0.000000 6.261680 0.000000\n0.000000 0.000000 13.950952\nCu P H O\n4 8 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.453506 0.104279 0.132159 P\n0.953505 0.395721 0.867840 P\n0.546493 0.604279 0.367841 P\n0.046494 0.895721 0.632159 P\n0.546493 0.895721 0.867840 P\n0.046494 0.604279 0.132159 P\n0.453506 0.395721 0.632159 P\n0.953505 0.104279 0.367841 P\n0.018621 0.781926 0.719158 H\n0.518621 0.718074 0.280842 H\n0.420197 0.409282 0.352895 H\n0.481378 0.218074 0.219158 H\n0.079803 0.909282 0.352895 H\n0.579802 0.590718 0.647105 H\n0.920196 0.409282 0.147105 H\n0.420197 0.090718 0.852895 H\n0.920196 0.090718 0.647105 H\n0.518621 0.781926 0.780842 H\n0.079803 0.590718 0.852895 H\n0.579802 0.909282 0.147105 H\n0.981378 0.218074 0.280842 H\n0.481378 0.281926 0.719158 H\n0.018621 0.718074 0.219158 H\n0.981378 0.281926 0.780842 H\n0.326257 0.935964 0.620726 O\n0.826256 0.564036 0.379274 O\n0.673742 0.435964 0.879274 O\n0.595001 0.284277 0.550564 O\n0.904997 0.715723 0.050564 O\n0.404998 0.784277 0.949436 O\n0.904997 0.784277 0.550564 O\n0.404998 0.715723 0.449436 O\n0.095002 0.215723 0.449436 O\n0.595001 0.215723 0.050564 O\n0.673742 0.064036 0.379274 O\n0.173743 0.435964 0.620726 O\n0.326257 0.564036 0.120726 O\n0.826256 0.935964 0.879274 O\n0.173743 0.064036 0.120726 O\n0.095002 0.284277 0.949436 O\n",
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{
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.233924 -0.127711 -0.931598\n1.260227 5.081545 0.931598\n-0.213377 0.279723 9.272495\nLi Fe P O\n2 2 4 14\ndirect\n0.282196 0.345402 0.518948 Li\n0.654597 0.717805 0.018948 Li\n0.722781 0.637022 0.481376 Fe\n0.362978 0.277220 0.981376 Fe\n0.806904 0.205260 0.292192 P\n0.189481 0.790932 0.704358 P\n0.794739 0.193095 0.792191 P\n0.209068 0.810519 0.204357 P\n0.075429 0.606438 0.612837 O\n0.928295 0.936806 0.748736 O\n0.998568 0.302596 0.885881 O\n0.606235 0.095841 0.885586 O\n0.063192 0.071704 0.248736 O\n0.904158 0.393764 0.385587 O\n0.393561 0.924569 0.112838 O\n0.607826 0.362507 0.143881 O\n0.014638 0.692089 0.116991 O\n0.637495 0.392174 0.643880 O\n0.370472 0.627924 0.859214 O\n0.307910 0.985361 0.616991 O\n0.697401 0.001432 0.385882 O\n0.372073 0.629526 0.359214 O\n",
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"structure_string": "Er6 Cu2 Si2 S14\n1.0\n4.890794 -8.471103 0.000000\n4.890794 8.471103 -0.000000\n-0.000000 0.000000 5.684697\nEr Cu Si S\n6 2 2 14\ndirect\n0.773747 0.131839 0.744844 Er\n0.641908 0.773747 0.244844 Er\n0.226252 0.868160 0.244844 Er\n0.131839 0.358091 0.244844 Er\n0.358091 0.226252 0.744844 Er\n0.868160 0.641908 0.744844 Er\n0.000000 0.000000 0.192114 Cu\n0.000000 0.000000 0.692114 Cu\n0.333333 0.666667 0.831921 Si\n0.666667 0.333333 0.331921 Si\n0.477101 0.896615 0.984070 S\n0.837215 0.098715 0.211989 S\n0.261499 0.162785 0.211989 S\n0.738500 0.837214 0.711989 S\n0.419513 0.522898 0.984070 S\n0.162785 0.901284 0.711989 S\n0.098715 0.261499 0.711989 S\n0.103384 0.580486 0.984070 S\n0.522898 0.103384 0.484070 S\n0.580486 0.477101 0.484070 S\n0.333333 0.666667 0.459834 S\n0.896615 0.419513 0.484070 S\n0.901284 0.738500 0.211989 S\n0.666667 0.333333 0.959835 S\n",
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{
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"created_at": "2022-09-04T14:38:08.114855Z",
"updated_at": "2022-09-04T14:38:08.114876Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n3.256834 0.000000 0.000000\n-1.628417 2.820469 0.000002\n0.000000 0.000032 36.829264\nMo W Se S\n1 3 4 4\ndirect\n0.333301 0.666606 0.469667 Mo\n0.333308 0.666618 0.093908 W\n0.666697 0.333396 0.281792 W\n0.666700 0.333401 0.657583 W\n0.333348 0.666699 0.328158 Se\n0.333350 0.666705 0.703841 Se\n0.333348 0.666699 0.235407 Se\n0.333351 0.666706 0.611200 Se\n0.666648 0.333296 0.051841 S\n0.666644 0.333291 0.427747 S\n0.666647 0.333295 0.136021 S\n0.666643 0.333289 0.511582 S\n",
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{
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"created_at": "2022-09-04T14:38:08.837502Z",
"updated_at": "2022-09-04T14:38:08.837518Z",
"structure_string": "Ba2 Ca1 Mo1 O6\n1.0\n5.167123 -0.000000 2.983240\n1.722374 4.871610 2.983240\n-0.000000 -0.000000 5.966480\nBa Ca Mo O\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.249999 Ba\n0.499999 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mo\n0.229172 0.770827 0.770828 O\n0.229172 0.770827 0.229173 O\n0.770826 0.229172 0.770829 O\n0.229172 0.229172 0.770828 O\n0.770826 0.229172 0.229174 O\n0.770827 0.770827 0.229173 O\n",
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{
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"created_at": "2022-09-04T14:38:06.771009Z",
"updated_at": "2022-09-04T14:38:06.771030Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.894567 0.032395 -0.001419\n2.461133 4.279402 -0.002378\n0.001725 0.004318 9.587084\nLi Co Ni O\n4 2 4 12\ndirect\n0.333316 0.247141 0.743921 Li\n0.666601 0.251706 0.243914 Li\n0.667032 0.580312 0.743922 Li\n0.332908 0.918533 0.243922 Li\n-0.000232 0.917156 -0.005028 Co\n0.000013 0.581724 0.494969 Co\n0.330520 0.254316 0.003006 Ni\n0.330777 0.913808 0.503001 Ni\n0.669255 0.244563 0.502997 Ni\n0.668998 0.585078 0.003005 Ni\n0.663406 0.253985 0.894424 O\n0.665018 -0.070493 0.105325 O\n0.334570 0.594711 0.105325 O\n0.334821 0.569361 0.605319 O\n0.336331 0.244906 0.394423 O\n0.000059 0.264539 0.605619 O\n0.336105 0.917659 0.894440 O\n-0.000269 0.579032 0.896057 O\n-0.000216 0.234310 0.105625 O\n0.663620 0.581252 0.394431 O\n-0.000014 0.919873 0.396050 O\n0.665272 0.904138 0.605322 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.751366705659397,
"density_atomic": 0.10997524645489788,
"volume": 200.04501657582057,
"volume_molar": 5.47590567343693,
"formula_full": "Li4 Co2 Ni4 O12",
"formula_reduced": "Li2Co(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.208098790909091,
"spacegroup": 36
}
]
}