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{
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{
"id": "mp-18769",
"created_at": "2022-09-04T14:39:09.594025Z",
"structure_string": "Ce4 V4 O12\n1.0\n5.436299 0.000000 0.000000\n0.000000 5.799305 0.000000\n0.000000 0.000000 7.837430\nCe V O\n4 4 12\ndirect\n0.520103 0.568632 0.250000 Ce\n0.020103 0.931368 0.750000 Ce\n0.479897 0.431368 0.750000 Ce\n0.979897 0.068632 0.250000 Ce\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.189254 0.193524 0.560389 O\n0.689254 0.306476 0.439611 O\n0.810746 0.806476 0.439611 O\n0.310746 0.693524 0.560389 O\n0.810746 0.806476 0.060389 O\n0.310746 0.693524 0.939611 O\n0.189254 0.193524 0.939611 O\n0.689254 0.306476 0.060389 O\n0.118599 0.454017 0.250000 O\n0.618599 0.045983 0.750000 O\n0.881401 0.545983 0.750000 O\n0.381401 0.954017 0.250000 O\n",
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{
"id": "mp-977443",
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"structure_string": "Zr1 Ge1 Ru2\n1.0\n0.000000 3.151015 3.151015\n3.151015 0.000000 3.151015\n3.151015 3.151015 0.000000\nZr Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"density": 9.713002976249195,
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"formula_full": "Zr1 Ge1 Ru2",
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{
"id": "mp-1221055",
"created_at": "2022-09-04T14:39:09.595008Z",
"structure_string": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31\n1.0\n8.056804 5.246609 0.000000\n-8.056804 5.246609 0.000000\n0.000000 3.333558 6.415584\nNa Mg Al V Si B H O\n1 2 6 1 6 3 3 31\ndirect\n0.995467 0.995467 0.779790 Na\n0.998597 0.815952 0.426230 Mg\n0.815952 0.998597 0.426230 Mg\n0.560115 0.332173 0.093321 Al\n0.775415 0.443288 0.651999 Al\n0.668595 0.224824 0.427305 Al\n0.443288 0.775415 0.651999 Al\n0.332173 0.560115 0.093321 Al\n0.224824 0.668595 0.427305 Al\n0.178458 0.178458 0.243546 V\n0.382387 0.192897 0.807959 Si\n0.810803 0.617161 0.193042 Si\n0.806451 0.188795 0.004358 Si\n0.617161 0.810803 0.193042 Si\n0.192897 0.382387 0.807959 Si\n0.188795 0.806451 0.004358 Si\n0.333094 0.000951 0.440278 B\n0.668702 0.668702 0.772614 B\n0.000951 0.333094 0.440278 B\n0.383655 0.383655 0.367965 H\n0.999780 0.615290 0.753314 H\n0.615290 0.999780 0.753314 H\n0.571279 0.283802 0.635557 O\n0.713291 0.428859 0.206595 O\n0.715033 0.286004 0.920064 O\n0.428859 0.713291 0.206595 O\n0.283802 0.571279 0.635557 O\n0.286004 0.715033 0.920064 O\n0.484077 0.149239 0.350410 O\n0.665012 0.516140 0.835384 O\n0.851606 0.333608 0.501855 O\n0.516140 0.665012 0.835384 O\n0.149239 0.484077 0.350410 O\n0.333608 0.851606 0.501855 O\n0.187945 0.001580 0.462109 O\n0.812716 0.812716 0.649989 O\n0.001580 0.187945 0.462109 O\n0.281724 0.281724 0.721679 O\n0.000074 0.719604 0.004651 O\n0.719604 0.000074 0.004651 O\n0.280128 0.999736 0.836195 O\n0.719963 0.719963 0.117612 O\n0.999736 0.280128 0.836195 O\n0.009611 0.009611 0.215160 O\n0.386509 0.204983 0.026902 O\n0.818447 0.612470 0.414475 O\n0.794923 0.181934 0.233044 O\n0.612470 0.818447 0.414475 O\n0.204983 0.386509 0.026902 O\n0.181934 0.794923 0.233044 O\n0.395352 0.395352 0.225635 O\n0.000021 0.601550 0.623909 O\n0.601550 0.000021 0.623909 O\n",
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"volume": 542.385024256711,
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"formula_full": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31",
"formula_reduced": "NaMg2Al6VSi6B3H3O31",
"formula_anonymous": "ABC2D3E3F6G6H31",
"energy": -413.47202561,
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"spacegroup": 8
},
{
"id": "mp-1187540",
"created_at": "2022-09-04T14:39:09.600931Z",
"structure_string": "Tl2 Rh6\n1.0\n2.855986 -4.946712 0.000000\n2.855986 4.946712 0.000000\n0.000000 0.000000 4.571290\nTl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.160467 0.320935 0.250000 Rh\n0.679065 0.839533 0.250000 Rh\n0.160467 0.839533 0.250000 Rh\n0.839533 0.679065 0.750000 Rh\n0.320935 0.160467 0.750000 Rh\n0.839533 0.160467 0.750000 Rh\n",
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"elements": [
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"chemical_system": "Rh-Tl",
"density": 13.192875644520448,
"density_atomic": 0.06193676488506437,
"volume": 129.16399516257502,
"volume_molar": 9.723046999912322,
"formula_full": "Tl2 Rh6",
"formula_reduced": "TlRh3",
"formula_anonymous": "AB3",
"energy": -47.74553665,
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"updated_at": "2021-11-28T01:34:31.037000Z",
"spacegroup": 194
},
{
"id": "mp-1353912",
"created_at": "2022-09-04T14:39:09.602820Z",
"structure_string": "Li5 Fe3 Sb2 P6 O24\n1.0\n8.820993 0.000000 0.000000\n-0.057679 8.917850 0.000000\n-4.302795 -4.477656 6.425901\nLi Fe Sb P O\n5 3 2 6 24\ndirect\n0.772206 0.122097 0.540389 Li\n0.313745 0.837462 0.497525 Li\n0.320523 0.162642 0.996232 Li\n0.312243 0.681242 0.146558 Li\n0.532792 0.814237 0.366118 Li\n0.535915 0.163541 0.686054 Fe\n0.967246 0.333522 0.319694 Fe\n0.050609 0.652895 0.689135 Fe\n0.012106 0.991277 0.029619 Sb\n0.553968 0.489191 0.024817 Sb\n0.745673 0.753227 0.792279 P\n0.737371 0.051974 0.183950 P\n0.734711 0.455221 0.489904 P\n0.232177 0.549145 0.486014 P\n0.215736 0.970218 0.777467 P\n0.255271 0.246312 0.210697 P\n0.091195 0.331287 0.186328 O\n0.060801 0.501281 0.400980 O\n0.749029 0.929145 0.796533 O\n0.023011 0.090958 0.583077 O\n0.563894 0.789032 0.605098 O\n0.753078 0.598916 0.994240 O\n0.721144 0.081241 0.987896 O\n0.740265 0.244540 0.160007 O\n0.408300 0.399238 0.597997 O\n0.732849 0.410323 0.332853 O\n0.218810 0.729597 0.291815 O\n0.368147 0.036886 0.751795 O\n0.568185 0.019479 0.184797 O\n0.737492 0.264688 0.651712 O\n0.254745 0.607594 0.631274 O\n0.558599 0.607914 0.357116 O\n0.251766 0.766073 0.855795 O\n0.221301 0.976049 0.956709 O\n0.271121 0.363810 0.022106 O\n0.437929 0.195407 0.412653 O\n0.920081 0.909016 0.375758 O\n0.233097 0.062360 0.219758 O\n0.909291 0.489394 0.604695 O\n0.913578 0.698574 0.802551 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.3362229130943275,
"density_atomic": 0.07913130361401798,
"volume": 505.48895535842115,
"volume_molar": 7.61031410448442,
"formula_full": "Li5 Fe3 Sb2 P6 O24",
"formula_reduced": "Li5Fe3Sb2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -139.8124968,
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"spacegroup": 1
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{
"id": "mp-1192907",
"created_at": "2022-09-04T14:39:09.604898Z",
"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
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"formula_full": "Cr6 P4 O16",
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{
"id": "mp-861880",
"created_at": "2022-09-04T14:39:09.605618Z",
"structure_string": "Ac1 Cd1 Rh2\n1.0\n0.000000 3.479444 3.479444\n3.479444 0.000000 3.479444\n3.479444 3.479444 0.000000\nAc Cd Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"formula_full": "Ac1 Cd1 Rh2",
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{
"id": "mp-32108",
"created_at": "2022-09-04T14:39:09.606185Z",
"structure_string": "Mo4 P6 O22\n1.0\n4.458862 6.070528 0.000000\n-4.458862 6.070528 0.000000\n0.000000 3.776984 8.300981\nMo P O\n4 6 22\ndirect\n0.359812 0.883163 0.706832 Mo\n0.631367 0.114561 0.794166 Mo\n0.116837 0.640188 0.293168 Mo\n0.885439 0.368633 0.205834 Mo\n0.543127 0.672193 0.034468 P\n0.327807 0.456873 0.965532 P\n0.671308 0.542663 0.539870 P\n0.457337 0.328692 0.460130 P\n0.038102 0.961898 0.500000 P\n0.961003 0.038997 0.000000 P\n0.050347 0.766483 0.466210 O\n0.522620 0.841106 0.878056 O\n0.158894 0.477380 0.121944 O\n0.616919 0.283744 0.315846 O\n0.282075 0.617781 0.820072 O\n0.841863 0.537305 0.384739 O\n0.133620 0.007001 0.851461 O\n0.022306 0.124240 0.350308 O\n0.607712 0.743578 0.568565 O\n0.382219 0.717925 0.179928 O\n0.716256 0.383081 0.684154 O\n0.256422 0.392288 0.431435 O\n0.233517 0.949653 0.533790 O\n0.960088 0.227680 0.027520 O\n0.772320 0.039912 0.972480 O\n0.492418 0.507582 0.500000 O\n0.743217 0.621656 0.055665 O\n0.992999 0.866380 0.148539 O\n0.462695 0.158136 0.615261 O\n0.378344 0.256783 0.944335 O\n0.875760 0.977694 0.649692 O\n0.509881 0.490119 0.000000 O\n",
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"formula_full": "Mo4 P6 O22",
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{
"id": "mp-561582",
"created_at": "2022-09-04T14:39:09.611248Z",
"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
"nsites": 24,
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"volume": 866.3311789423941,
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"formula_full": "W4 S4 Br16",
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{
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"created_at": "2022-09-04T14:39:09.624720Z",
"structure_string": "Be2 Cr1 Ir1\n1.0\n-4.524513 4.632696 6.548715\n4.524513 -4.632696 6.548715\n4.524513 4.632696 -6.548715\nBe Cr Ir\n2 1 1\ndirect\n0.000000 0.268664 0.268664 Be\n0.000000 0.731336 0.731336 Be\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ir\n",
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},
{
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"created_at": "2022-09-04T14:39:09.631542Z",
"structure_string": "Ga1 Ni1 O3\n1.0\n3.671321 0.000000 0.000000\n0.000000 3.671321 0.000000\n0.000000 0.000000 3.671321\nGa Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 5.919929658044955,
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{
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"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
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}
]
}