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{
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{
"id": "mp-1043605",
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"structure_string": "Ca4 V4 Si16 O40\n1.0\n7.482913 0.000000 0.000000\n0.000000 7.482913 0.000000\n0.000000 0.000000 15.436148\nCa V Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.581264 V\n0.000000 0.500000 0.918736 V\n0.000000 0.500000 0.418736 V\n0.500000 0.000000 0.081264 V\n0.169415 0.252117 0.648835 Si\n0.830585 0.747883 0.648835 Si\n0.252117 0.169415 0.851165 Si\n0.752117 0.330585 0.648835 Si\n0.247883 0.669415 0.648835 Si\n0.330585 0.752117 0.851165 Si\n0.669415 0.247883 0.851165 Si\n0.747883 0.830585 0.851165 Si\n0.330585 0.247883 0.351165 Si\n0.669415 0.752117 0.351165 Si\n0.247883 0.330585 0.148835 Si\n0.747883 0.169415 0.351165 Si\n0.252117 0.830585 0.351165 Si\n0.169415 0.747883 0.148835 Si\n0.830585 0.252117 0.148835 Si\n0.752117 0.669415 0.148835 Si\n0.247954 0.107164 0.581941 O\n0.752046 0.892836 0.581941 O\n0.107164 0.247954 0.918059 O\n0.607164 0.252046 0.581941 O\n0.392836 0.747954 0.581941 O\n0.252046 0.607164 0.918059 O\n0.747954 0.392836 0.918059 O\n0.892836 0.752046 0.918059 O\n0.252046 0.392836 0.418059 O\n0.747954 0.607164 0.418059 O\n0.392836 0.252046 0.081941 O\n0.892836 0.247954 0.418059 O\n0.107164 0.752046 0.418059 O\n0.247954 0.892836 0.081941 O\n0.752046 0.107164 0.081941 O\n0.251143 0.047278 0.370862 O\n0.607164 0.747954 0.081941 O\n0.751143 0.547278 0.629138 O\n0.452722 0.248857 0.870862 O\n0.952722 0.251143 0.629138 O\n0.047278 0.748857 0.629138 O\n0.251143 0.952722 0.870862 O\n0.748857 0.047278 0.870862 O\n0.547278 0.751143 0.870862 O\n0.705011 0.705011 0.250000 O\n0.794989 0.205011 0.250000 O\n0.205011 0.794989 0.250000 O\n0.294989 0.294989 0.250000 O\n0.794989 0.794989 0.750000 O\n0.705011 0.294989 0.750000 O\n0.294989 0.705011 0.750000 O\n0.205011 0.205011 0.750000 O\n0.952722 0.748857 0.129138 O\n0.751143 0.452722 0.129138 O\n0.248857 0.547278 0.129138 O\n0.452722 0.751143 0.370862 O\n0.547278 0.248857 0.370862 O\n0.047278 0.251143 0.129138 O\n0.748857 0.952722 0.370862 O\n0.248857 0.452722 0.629138 O\n",
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"elements": [
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],
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"formula_full": "Ca4 V4 Si16 O40",
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"updated_at": "2021-11-28T01:35:37.602000Z",
"spacegroup": 130
},
{
"id": "mp-1043604",
"created_at": "2022-09-04T14:41:23.501625Z",
"structure_string": "Mg4 Bi4 Sb4 O20\n1.0\n5.462883 -0.011254 0.000000\n-2.335569 7.668151 0.000000\n0.000000 0.000000 12.054459\nMg Bi Sb O\n4 4 4 20\ndirect\n0.621707 0.173512 0.920770 Mg\n0.378293 0.826488 0.079230 Mg\n0.878293 0.326488 0.420770 Mg\n0.121707 0.673512 0.579230 Mg\n0.107146 0.163171 0.096913 Bi\n0.892854 0.836829 0.903087 Bi\n0.607146 0.663171 0.403087 Bi\n0.392854 0.336829 0.596913 Bi\n0.787370 0.967647 0.643689 Sb\n0.212630 0.032353 0.356311 Sb\n0.712630 0.532353 0.143689 Sb\n0.287370 0.467647 0.856311 Sb\n0.554668 0.321599 0.064572 O\n0.012949 0.319522 0.940102 O\n0.473543 0.652954 0.182621 O\n0.757545 0.514622 0.523741 O\n0.796402 0.482246 0.292540 O\n0.296402 0.982246 0.207460 O\n0.512949 0.819522 0.559898 O\n0.487051 0.180478 0.440102 O\n0.242455 0.485378 0.476259 O\n0.945332 0.178401 0.564572 O\n0.203598 0.517754 0.707460 O\n0.445332 0.678401 0.935428 O\n0.054668 0.821599 0.435428 O\n0.703598 0.017754 0.792540 O\n0.742455 0.985378 0.023741 O\n0.257545 0.014622 0.976259 O\n0.526457 0.347046 0.817379 O\n0.987051 0.680478 0.059898 O\n0.026457 0.847046 0.682621 O\n0.973543 0.152954 0.317379 O\n",
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"elements": [
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"O"
],
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"density": 5.726021623905124,
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"volume": 504.64699456356334,
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"formula_full": "Mg4 Bi4 Sb4 O20",
"formula_reduced": "MgBiSbO5",
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"spacegroup": 14
},
{
"id": "mp-1043603",
"created_at": "2022-09-04T14:48:09.534729Z",
"structure_string": "Bi4 Te4 O20\n1.0\n11.265437 0.000000 0.000000\n0.000000 5.863936 0.000000\n0.000000 2.675128 8.593140\nBi Te O\n4 4 20\ndirect\n0.916420 0.991176 0.854715 Bi\n0.083580 0.008824 0.145285 Bi\n0.583580 0.991176 0.354715 Bi\n0.416420 0.008824 0.645285 Bi\n0.354797 0.158522 0.052912 Te\n0.645203 0.841478 0.947088 Te\n0.854797 0.841478 0.447088 Te\n0.145203 0.158522 0.552912 Te\n0.920630 0.835989 0.637284 O\n0.032393 0.266447 0.667431 O\n0.785798 0.130942 0.334418 O\n0.439326 0.804064 0.487444 O\n0.712628 0.669821 0.473388 O\n0.787372 0.669821 0.973388 O\n0.467607 0.266447 0.167431 O\n0.532393 0.733553 0.832569 O\n0.560674 0.195936 0.512556 O\n0.420630 0.164011 0.862716 O\n0.287372 0.330179 0.526612 O\n0.079370 0.164011 0.362716 O\n0.579370 0.835989 0.137284 O\n0.212628 0.330179 0.026612 O\n0.939326 0.195936 0.012556 O\n0.060674 0.804064 0.987444 O\n0.214202 0.869058 0.665582 O\n0.967607 0.733553 0.332569 O\n0.285798 0.869058 0.165582 O\n0.714202 0.130942 0.834418 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Te",
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],
"chemical_system": "Bi-O-Te",
"density": 4.874338005612107,
"density_atomic": 0.04932520274558945,
"volume": 567.6611233494361,
"volume_molar": 12.209054245678669,
"formula_full": "Bi4 Te4 O20",
"formula_reduced": "BiTeO5",
"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:38:26.497000Z",
"spacegroup": 14
},
{
"id": "mp-10436",
"created_at": "2022-09-04T14:46:27.266674Z",
"structure_string": "Tb1 Al2 Si2\n1.0\n2.109295 -3.653406 0.000000\n2.109295 3.653406 0.000000\n0.000000 0.000000 6.590809\nTb Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.355452 Al\n0.333333 0.666667 0.644548 Al\n0.666667 0.333333 0.739374 Si\n0.333333 0.666667 0.260626 Si\n",
"nsites": 5,
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"elements": [
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"Al",
"Si"
],
"chemical_system": "Al-Si-Tb",
"density": 4.398385878530324,
"density_atomic": 0.04922276681049044,
"volume": 101.5790115832008,
"volume_molar": 12.234462120314115,
"formula_full": "Tb1 Al2 Si2",
"formula_reduced": "Tb(AlSi)2",
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"energy": -24.73695503,
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},
{
"id": "mp-1043595",
"created_at": "2022-09-04T14:47:44.446609Z",
"structure_string": "Mn4 Ni4 P8 O36\n1.0\n6.232563 -0.005463 0.010313\n-0.006785 7.743964 -0.003355\n0.022609 -0.006226 13.869665\nMn Ni P O\n4 4 8 36\ndirect\n0.749716 0.352458 0.880128 Mn\n0.250289 0.647675 0.119846 Mn\n0.249502 0.853882 0.620218 Mn\n0.750493 0.146254 0.379869 Mn\n0.499830 0.000250 0.000205 Ni\n0.500172 0.499688 0.500004 Ni\n0.999876 0.499680 0.500012 Ni\n0.999919 0.000193 0.000149 Ni\n0.249290 0.349811 0.937954 P\n0.750680 0.650581 0.061873 P\n0.749798 0.849410 0.561699 P\n0.250216 0.150306 0.437995 P\n0.749754 0.390979 0.691595 P\n0.250368 0.608898 0.308490 P\n0.249554 0.892735 0.808819 P\n0.750402 0.107241 0.191513 P\n0.045958 0.601135 0.370152 O\n0.545930 0.398454 0.630330 O\n0.955196 0.099242 0.130077 O\n0.453476 0.899782 0.870068 O\n0.954122 0.398452 0.629973 O\n0.454246 0.601248 0.369792 O\n0.044973 0.900196 0.870483 O\n0.546440 0.100750 0.130343 O\n0.249919 0.336044 0.481231 O\n0.750138 0.663521 0.518713 O\n0.751023 0.836221 0.018593 O\n0.248678 0.164231 0.981379 O\n0.748923 0.148598 0.952569 O\n0.250919 0.851820 0.047660 O\n0.249930 0.649234 0.548274 O\n0.750068 0.350547 0.451675 O\n0.750077 0.225904 0.757975 O\n0.249905 0.774063 0.242162 O\n0.248019 0.727544 0.742367 O\n0.752113 0.272475 0.257876 O\n0.446727 0.134110 0.370626 O\n0.945536 0.866941 0.628852 O\n0.553707 0.635145 0.129171 O\n0.053758 0.365771 0.870596 O\n0.553339 0.866446 0.629007 O\n0.054398 0.133691 0.370789 O\n0.446280 0.365102 0.870707 O\n0.946321 0.634531 0.129182 O\n0.750060 0.966258 0.272804 O\n0.249845 0.033661 0.727509 O\n0.250301 0.467732 0.226951 O\n0.749839 0.532056 0.772964 O\n0.749886 0.985832 0.483191 O\n0.250070 0.012705 0.515839 O\n0.249782 0.487442 0.015976 O\n0.750235 0.513074 0.983778 O\n",
"nsites": 52,
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"elements": [
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"volume": 669.4133745818416,
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"formula_full": "Mn4 Ni4 P8 O36",
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{
"id": "mp-1043589",
"created_at": "2022-09-04T14:41:54.709393Z",
"structure_string": "Zn4 Bi4 Sb4 O20\n1.0\n5.434039 -0.009950 0.000000\n-2.322622 7.704554 0.000000\n0.000000 0.000000 12.167637\nZn Bi Sb O\n4 4 4 20\ndirect\n0.616634 0.170135 0.919379 Zn\n0.383366 0.829865 0.080621 Zn\n0.883366 0.329865 0.419379 Zn\n0.116634 0.670135 0.580621 Zn\n0.108455 0.165533 0.096966 Bi\n0.891545 0.834467 0.903034 Bi\n0.608455 0.665533 0.403034 Bi\n0.391545 0.334467 0.596966 Bi\n0.788474 0.965333 0.643717 Sb\n0.211526 0.034667 0.356283 Sb\n0.711526 0.534667 0.143717 Sb\n0.288474 0.465333 0.856283 Sb\n0.551487 0.322782 0.067553 O\n0.015707 0.318741 0.941351 O\n0.468163 0.654841 0.182470 O\n0.757583 0.514458 0.521794 O\n0.795867 0.487600 0.292459 O\n0.295867 0.987600 0.207541 O\n0.515707 0.818741 0.558649 O\n0.484293 0.181259 0.441351 O\n0.242417 0.485542 0.478206 O\n0.948513 0.177218 0.567553 O\n0.204133 0.512400 0.707541 O\n0.448513 0.677218 0.932447 O\n0.051487 0.822782 0.432447 O\n0.704133 0.012400 0.792459 O\n0.742417 0.985542 0.021794 O\n0.257583 0.014458 0.978206 O\n0.531837 0.345159 0.817530 O\n0.984293 0.681259 0.058649 O\n0.031837 0.845159 0.682470 O\n0.968163 0.154841 0.317530 O\n",
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"elements": [
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"volume": 509.1394004065553,
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"formula_full": "Zn4 Bi4 Sb4 O20",
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"spacegroup": 14
},
{
"id": "mp-1043588",
"created_at": "2022-09-04T14:44:24.746470Z",
"structure_string": "Zn4 Fe4 Ge8 O24\n1.0\n1.345681 6.723273 0.593434\n-5.333642 -0.100319 5.749242\n5.205364 -0.185108 8.020432\nZn Fe Ge O\n4 4 8 24\ndirect\n0.250186 0.999960 0.750014 Zn\n0.250005 0.500016 0.249948 Zn\n0.749987 0.999974 0.250030 Zn\n0.749809 0.500052 0.750007 Zn\n0.902737 0.173701 0.923507 Fe\n0.097257 0.326290 0.576489 Fe\n0.902690 0.673718 0.423537 Fe\n0.097319 0.826285 0.076456 Fe\n0.389424 0.728477 0.483389 Ge\n0.389452 0.228502 0.983384 Ge\n0.788150 0.932595 0.677814 Ge\n0.788134 0.432493 0.177685 Ge\n0.610566 0.271498 0.516621 Ge\n0.610573 0.771529 0.016604 Ge\n0.211874 0.067500 0.322308 Ge\n0.211844 0.567415 0.822196 Ge\n0.299202 0.938682 0.477504 O\n0.298946 0.438646 0.977525 O\n0.583825 0.869953 0.831076 O\n0.583947 0.369868 0.331017 O\n0.701035 0.061347 0.522485 O\n0.700807 0.561322 0.022493 O\n0.416073 0.130146 0.168986 O\n0.416164 0.630041 0.668921 O\n0.142494 0.259420 0.368674 O\n0.142427 0.759401 0.868456 O\n0.372140 0.233300 0.624100 O\n0.372080 0.733475 0.124101 O\n0.857563 0.740583 0.631564 O\n0.857506 0.240590 0.131307 O\n0.627937 0.766513 0.375922 O\n0.627835 0.266713 0.875881 O\n0.203138 0.588710 0.441778 O\n0.203503 0.088392 0.941826 O\n0.969528 0.074916 0.721711 O\n0.969727 0.574821 0.221409 O\n0.796528 0.411595 0.558179 O\n0.796843 0.911296 0.058210 O\n0.030305 0.925176 0.278560 O\n0.030442 0.425088 0.778324 O\n",
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"formula_full": "Zn4 Fe4 Ge8 O24",
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{
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}