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{
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"results": [
{
"id": "mp-774500",
"created_at": "2022-09-04T14:48:23.596043Z",
"structure_string": "Li20 Ni4 O16\n1.0\n-0.000028 0.000044 4.779784\n6.669465 6.669443 0.000020\n-6.141826 6.141812 0.000078\nLi Ni O\n20 4 16\ndirect\n0.750001 0.732217 0.249999 Li\n0.750001 0.232174 0.749998 Li\n0.250003 0.732179 0.750000 Li\n0.250002 0.232212 0.250001 Li\n0.775632 0.496017 0.454462 Li\n0.775630 0.996015 0.954509 Li\n0.724372 0.496015 0.045539 Li\n0.724375 0.996012 0.545492 Li\n0.224377 0.496013 0.954508 Li\n0.224370 0.996010 0.454460 Li\n0.275630 0.496017 0.545491 Li\n0.275637 0.996013 0.045538 Li\n0.694008 0.248040 0.035755 Li\n0.694041 0.748039 0.535718 Li\n0.194043 0.248034 0.964279 Li\n0.194005 0.748040 0.464242 Li\n0.305994 0.748041 0.035760 Li\n0.305955 0.248036 0.535723 Li\n0.805959 0.748039 0.964278 Li\n0.805989 0.248038 0.464241 Li\n0.249962 0.005685 0.750006 Ni\n0.749991 0.505691 0.750009 Ni\n0.249985 0.505715 0.250006 Ni\n0.750013 0.005684 0.249994 Ni\n0.976943 0.618046 0.621645 O\n0.977078 0.118139 0.121658 O\n0.477049 0.618120 0.378331 O\n0.476965 0.118057 0.878356 O\n0.022954 0.618120 0.121666 O\n0.023036 0.118059 0.621641 O\n0.523062 0.618047 0.878355 O\n0.522927 0.118135 0.378341 O\n0.415584 0.376893 0.111180 O\n0.415659 0.876898 0.611217 O\n0.915679 0.376885 0.888787 O\n0.915522 0.876952 0.388822 O\n0.584479 0.876954 0.111179 O\n0.584326 0.376885 0.611211 O\n0.084347 0.876897 0.888783 O\n0.084415 0.376894 0.388819 O\n",
"nsites": 40,
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"elements": [
"Li",
"Ni",
"O"
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"density_atomic": 0.10214907292294861,
"volume": 391.58456220324325,
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"formula_full": "Li20 Ni4 O16",
"formula_reduced": "Li5NiO4",
"formula_anonymous": "AB4C5",
"energy": -212.64555427,
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"energy_uncorrected": -191.48955427,
"band_gap": 1.2241,
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"updated_at": "2021-11-28T01:38:54.344000Z",
"spacegroup": 41
},
{
"id": "mp-1521785",
"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
"nsites": 20,
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"elements": [
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"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.854138314841395,
"density_atomic": 0.06535821793608877,
"volume": 306.0058953803975,
"volume_molar": 9.214052876852938,
"formula_full": "Ba2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.67447605,
"energy_per_atom": -7.2337238025,
"energy_above_hull": null,
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"energy_uncorrected": -136.43047605,
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"updated_at": "2021-11-28T01:39:33.328000Z",
"spacegroup": 2
},
{
"id": "mp-30013",
"created_at": "2022-09-04T14:48:26.533037Z",
"structure_string": "Sb2 Kr6 F22\n1.0\n-8.268624 0.000000 0.000000\n-1.024277 -8.815518 0.000000\n4.054330 2.723501 7.875420\nSb Kr F\n2 6 22\ndirect\n0.290449 0.678440 0.220984 Sb\n0.709551 0.321560 0.779016 Sb\n0.683101 0.328932 0.270500 Kr\n0.316899 0.671068 0.729500 Kr\n0.236144 0.166490 0.218531 Kr\n0.763856 0.833510 0.781469 Kr\n0.809510 0.852431 0.293034 Kr\n0.190490 0.147569 0.706966 Kr\n0.996804 0.117699 0.154689 F\n0.003196 0.882301 0.845311 F\n0.938228 0.788078 0.492295 F\n0.061772 0.211922 0.507705 F\n0.684659 0.924528 0.097688 F\n0.315341 0.075472 0.902312 F\n0.262377 0.878722 0.374883 F\n0.737623 0.121278 0.625117 F\n0.460368 0.320536 0.622913 F\n0.539632 0.679464 0.377087 F\n0.638263 0.204983 0.884514 F\n0.361737 0.795017 0.115486 F\n0.956007 0.317400 0.932882 F\n0.043993 0.682600 0.067118 F\n0.674204 0.521446 0.927906 F\n0.325796 0.478554 0.072094 F\n0.488181 0.801368 0.699158 F\n0.511819 0.198632 0.300842 F\n0.774502 0.437921 0.669594 F\n0.225498 0.562079 0.330406 F\n0.145870 0.560036 0.737054 F\n0.854130 0.439964 0.262946 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sb",
"Kr",
"F"
],
"chemical_system": "F-Kr-Sb",
"density": 3.367821544043479,
"density_atomic": 0.05225964440663622,
"volume": 574.0567189200092,
"volume_molar": 11.5235012185335,
"formula_full": "Sb2 Kr6 F22",
"formula_reduced": "SbKr3F11",
"formula_anonymous": "AB3C11",
"energy": -88.78319565,
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"updated_at": "2021-11-28T01:39:17.968000Z",
"spacegroup": 2
},
{
"id": "mp-1245299",
"created_at": "2022-09-04T14:48:22.824705Z",
"structure_string": "Ta30 O75\n1.0\n11.732224 -0.425547 -0.010363\n-0.397628 12.534916 0.014538\n-0.009738 0.037382 12.035466\nTa O\n30 75\ndirect\n0.419292 0.660685 0.307054 Ta\n0.041461 0.497544 0.774291 Ta\n0.483908 0.708998 0.612968 Ta\n0.115319 0.332207 0.247506 Ta\n0.037089 0.884506 0.321305 Ta\n0.283947 0.757446 0.858402 Ta\n0.781358 0.903302 0.146763 Ta\n0.208658 0.612931 0.525420 Ta\n0.984815 0.691805 0.089436 Ta\n0.354688 0.969167 0.291527 Ta\n0.767613 0.521799 0.910146 Ta\n0.682957 0.534187 0.672432 Ta\n0.130216 0.310052 0.999207 Ta\n0.137297 0.990257 0.781928 Ta\n0.431682 0.301697 0.938406 Ta\n0.370051 0.815856 0.086937 Ta\n0.350739 0.516655 0.747641 Ta\n0.349446 0.246593 0.417628 Ta\n0.528397 0.397632 0.227444 Ta\n0.908102 0.090994 0.939814 Ta\n0.914791 0.638242 0.483564 Ta\n0.695287 0.663551 0.155342 Ta\n0.848644 0.456450 0.251414 Ta\n0.960254 0.757730 0.786234 Ta\n0.726459 0.831038 0.608341 Ta\n0.729254 0.292743 0.503098 Ta\n0.708696 0.263678 0.068934 Ta\n0.938955 0.138784 0.435966 Ta\n0.657991 0.036718 0.385243 Ta\n0.313999 0.225818 0.666473 Ta\n0.572003 0.240702 0.972580 O\n0.633145 0.174164 0.455759 O\n0.260592 0.915789 0.819240 O\n0.976006 0.641643 0.692466 O\n0.832989 0.765614 0.520403 O\n0.333675 0.119624 0.339578 O\n0.432496 0.804786 0.946009 O\n0.276208 0.612893 0.377451 O\n0.304735 0.604390 0.868782 O\n0.934756 0.746075 0.945033 O\n0.995527 0.229280 0.949327 O\n0.650343 0.680807 0.600452 O\n0.677446 0.604195 0.007105 O\n0.683383 0.439303 0.798476 O\n0.184517 0.542089 0.688321 O\n0.765194 0.624695 0.782182 O\n0.009594 0.766496 0.410263 O\n0.967814 0.400904 0.693195 O\n0.051336 0.564003 0.491682 O\n0.815699 0.833457 0.736755 O\n0.425056 0.197384 0.560251 O\n0.500653 0.992771 0.375101 O\n0.127138 0.409748 0.876381 O\n0.655097 0.802610 0.095313 O\n0.910753 0.942931 0.243895 O\n0.447425 0.514700 0.281038 O\n0.810053 0.546604 0.572548 O\n0.929178 0.527501 0.891708 O\n0.097815 0.613629 0.060857 O\n0.195020 0.112548 0.698935 O\n0.775773 0.374456 0.382043 O\n0.259603 0.332780 0.314985 O\n0.123373 0.734960 0.824962 O\n0.002567 0.437405 0.284870 O\n0.055581 0.797063 0.189057 O\n0.147251 0.415943 0.112571 O\n0.035932 0.235490 0.362050 O\n0.193971 0.942253 0.318134 O\n0.002176 0.005282 0.438820 O\n0.785775 0.142436 0.038627 O\n0.654204 0.386944 0.593127 O\n0.434024 0.432000 0.865102 O\n0.812840 0.120420 0.346888 O\n0.230041 0.796466 0.020077 O\n0.375712 0.819788 0.284818 O\n0.668299 0.491474 0.210089 O\n0.485394 0.326912 0.368674 O\n0.377951 0.971907 0.137281 O\n0.448802 0.371299 0.094592 O\n0.061367 0.027148 0.909729 O\n0.387941 0.677174 0.146536 O\n0.309718 0.374719 0.698285 O\n0.274317 0.254735 0.979298 O\n0.752229 0.388715 0.987217 O\n0.099120 0.220772 0.145202 O\n0.850834 0.952057 0.015437 O\n0.849334 0.588515 0.353121 O\n0.589537 0.683480 0.269395 O\n0.718996 0.953102 0.496709 O\n0.615422 0.266837 0.197407 O\n0.847109 0.089894 0.807199 O\n0.834132 0.331758 0.166982 O\n0.401522 0.216700 0.803322 O\n0.565168 0.848731 0.637654 O\n0.829815 0.757837 0.188452 O\n0.859912 0.218951 0.550646 O\n0.032277 0.889111 0.716812 O\n0.373470 0.750403 0.723011 O\n0.207460 0.749863 0.552294 O\n0.231740 0.263913 0.526181 O\n0.864803 0.572694 0.132684 O\n0.516391 0.572211 0.711481 O\n0.469184 0.716877 0.457823 O\n0.681605 0.983502 0.236701 O\n0.361892 0.575947 0.588634 O\n",
"nsites": 105,
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"elements": [
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],
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"density": 6.225788565251012,
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"volume": 1767.9210839007503,
"volume_molar": 10.139685352211512,
"formula_full": "Ta30 O75",
"formula_reduced": "Ta2O5",
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"energy": -1059.3033631,
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"spacegroup": 1
},
{
"id": "mp-867526",
"created_at": "2022-09-04T14:48:22.807864Z",
"structure_string": "Li6 Mn2 Ni4 O12\n1.0\n2.503734 4.466832 0.000000\n-2.503734 4.466832 0.000000\n0.000000 1.016468 9.922076\nLi Mn Ni O\n6 2 4 12\ndirect\n0.186311 0.468891 0.255334 Li\n0.134571 0.865429 0.750000 Li\n0.468891 0.186311 0.755334 Li\n0.531109 0.813689 0.244666 Li\n0.865429 0.134571 0.250000 Li\n0.813689 0.531109 0.744666 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.171100 0.663292 0.500291 Ni\n0.663292 0.171100 0.000291 Ni\n0.336708 0.828900 0.999709 Ni\n0.828900 0.336708 0.499709 Ni\n0.991853 0.808594 0.107690 O\n0.325617 0.505078 0.888027 O\n0.191406 0.008147 0.392310 O\n0.505078 0.325617 0.388027 O\n0.494922 0.674383 0.611973 O\n0.174934 0.310105 0.610515 O\n0.808594 0.991853 0.607690 O\n0.674383 0.494922 0.111973 O\n0.310105 0.174934 0.110515 O\n0.008147 0.191406 0.892310 O\n0.689895 0.825066 0.889485 O\n0.825066 0.689895 0.389485 O\n",
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"elements": [
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"formula_full": "Li6 Mn2 Ni4 O12",
"formula_reduced": "Li3Mn(NiO3)2",
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"updated_at": "2021-11-28T01:39:39.012000Z",
"spacegroup": 15
},
{
"id": "mp-775018",
"created_at": "2022-09-04T14:48:20.050146Z",
"structure_string": "Ti4 Fe4 P8 O32\n1.0\n0.012437 6.029976 4.985090\n0.012317 -6.029657 4.984648\n9.999104 0.000096 0.035618\nTi Fe P O\n4 4 8 32\ndirect\n0.610135 0.860081 0.223536 Ti\n0.109949 0.360021 0.223568 Ti\n0.389858 0.139921 0.776471 Ti\n0.890060 0.639995 0.776433 Ti\n0.110920 0.860952 0.270716 Fe\n0.889049 0.139044 0.729252 Fe\n0.610644 0.360704 0.271068 Fe\n0.389351 0.639299 0.728922 Fe\n0.347172 0.097202 0.097219 P\n0.846901 0.596865 0.097219 P\n0.652825 0.902793 0.902790 P\n0.153067 0.403110 0.902787 P\n0.820594 0.070553 0.397146 P\n0.320585 0.570663 0.396938 P\n0.179421 0.929458 0.602830 P\n0.679422 0.429345 0.603055 P\n0.695790 0.945752 0.052929 O\n0.195678 0.445708 0.052997 O\n0.304207 0.054240 0.947076 O\n0.804315 0.554286 0.947009 O\n0.498144 0.248274 0.106381 O\n0.998046 0.747980 0.106551 O\n0.501853 0.751730 0.893620 O\n0.001914 0.251998 0.893458 O\n0.470100 0.720128 0.353570 O\n0.970065 0.220047 0.353777 O\n0.529908 0.279880 0.646433 O\n0.029942 0.779964 0.646214 O\n0.193565 0.943693 0.453202 O\n0.693532 0.443318 0.453393 O\n0.806490 0.056308 0.546784 O\n0.306489 0.556676 0.546613 O\n0.176561 0.130726 0.169082 O\n0.676390 0.630595 0.168960 O\n0.380839 0.926646 0.169051 O\n0.880529 0.426290 0.168952 O\n0.619169 0.073358 0.830961 O\n0.119458 0.573697 0.831054 O\n0.823446 0.869275 0.830938 O\n0.323582 0.369385 0.831045 O\n0.840665 0.895819 0.325784 O\n0.340662 0.395835 0.325780 O\n0.645819 0.090677 0.325918 O\n0.145811 0.590718 0.325693 O\n0.159349 0.104192 0.674202 O\n0.659346 0.604182 0.674216 O\n0.354188 0.909327 0.674091 O\n0.854196 0.409288 0.674315 O\n",
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"formula_full": "Ti4 Fe4 P8 O32",
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{
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