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{
"id": "mp-1077738",
"created_at": "2022-09-04T14:41:27.375851Z",
"structure_string": "Yb1 Cd1 Ni4\n1.0\n0.000000 3.452813 3.452813\n3.452813 0.000000 3.452813\n3.452813 3.452813 0.000000\nYb Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Cd\n0.624948 0.624948 0.125157 Ni\n0.624948 0.125157 0.624948 Ni\n0.125157 0.624948 0.624948 Ni\n0.624948 0.624948 0.624948 Ni\n",
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{
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"structure_string": "Bi8 Se8 Cl28\n1.0\n10.975319 0.000000 0.000000\n0.000000 10.975319 0.000000\n0.000000 0.000000 10.520505\nBi Se Cl\n8 8 28\ndirect\n0.267054 0.390429 0.349590 Bi\n0.890429 0.232946 0.349590 Bi\n0.109571 0.767054 0.349590 Bi\n0.732946 0.609571 0.349590 Bi\n0.232946 0.109571 0.650410 Bi\n0.609571 0.267054 0.650410 Bi\n0.390429 0.732946 0.650410 Bi\n0.767054 0.890429 0.650410 Bi\n0.128260 0.420682 0.892268 Se\n0.920682 0.371740 0.892268 Se\n0.079318 0.628260 0.892268 Se\n0.871740 0.579318 0.892268 Se\n0.371740 0.079318 0.107732 Se\n0.579318 0.128260 0.107732 Se\n0.420682 0.871740 0.107732 Se\n0.628260 0.920682 0.107732 Se\n0.000000 0.500000 0.328097 Cl\n0.500000 0.000000 0.671903 Cl\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.500000 Cl\n0.387705 0.198250 0.440201 Cl\n0.698250 0.112295 0.440201 Cl\n0.301750 0.887705 0.440201 Cl\n0.612295 0.801750 0.440201 Cl\n0.112295 0.301750 0.559799 Cl\n0.801750 0.387705 0.559799 Cl\n0.198250 0.612295 0.559799 Cl\n0.887705 0.698250 0.559799 Cl\n0.128308 0.233023 0.226615 Cl\n0.733023 0.371692 0.226615 Cl\n0.266977 0.628308 0.226615 Cl\n0.871692 0.766977 0.226615 Cl\n0.900313 0.854478 0.854508 Cl\n0.354478 0.599687 0.854508 Cl\n0.645522 0.400313 0.854508 Cl\n0.099687 0.145522 0.854508 Cl\n0.599687 0.645522 0.145492 Cl\n0.145522 0.900313 0.145492 Cl\n0.854478 0.099687 0.145492 Cl\n0.400313 0.354478 0.145492 Cl\n0.628308 0.733023 0.773385 Cl\n0.233023 0.871692 0.773385 Cl\n0.766977 0.128308 0.773385 Cl\n0.371692 0.266977 0.773385 Cl\n",
"nsites": 44,
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"volume": 1267.2750687382375,
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"formula_full": "Bi8 Se8 Cl28",
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"spacegroup": 85
},
{
"id": "mp-18727",
"created_at": "2022-09-04T14:41:34.788401Z",
"structure_string": "Li4 Cr4 Si8 O24\n1.0\n1.565316 6.312469 0.714606\n0.019091 0.000154 6.541848\n10.342410 0.029607 2.784633\nLi Cr Si O\n4 4 8 24\ndirect\n0.259139 0.740862 0.374984 Li\n0.259119 0.740909 0.874985 Li\n0.740862 0.259137 0.125016 Li\n0.740876 0.259097 0.625015 Li\n0.906970 0.092974 0.875226 Cr\n0.093029 0.907028 0.624774 Cr\n0.906894 0.093109 0.375176 Cr\n0.093106 0.906887 0.124824 Cr\n0.792770 0.611015 0.383033 Si\n0.792794 0.610985 0.883026 Si\n0.207230 0.388983 0.116968 Si\n0.207206 0.389015 0.616974 Si\n0.610741 0.792692 0.133044 Si\n0.610700 0.792706 0.633051 Si\n0.389260 0.207308 0.366956 Si\n0.389299 0.207294 0.866950 Si\n0.353465 0.357878 0.472254 O\n0.353460 0.357866 0.972252 O\n0.357883 0.353518 0.222244 O\n0.357893 0.353509 0.722240 O\n0.646536 0.642122 0.027746 O\n0.646540 0.642134 0.527748 O\n0.642118 0.646482 0.277756 O\n0.642108 0.646491 0.777760 O\n0.798571 0.969455 0.074685 O\n0.798562 0.969470 0.574673 O\n0.201429 0.030545 0.425315 O\n0.201437 0.030530 0.925327 O\n0.969511 0.798987 0.324539 O\n0.969495 0.799012 0.824527 O\n0.030489 0.201012 0.175462 O\n0.030505 0.200989 0.675473 O\n0.109929 0.628593 0.085385 O\n0.109929 0.628626 0.585388 O\n0.890071 0.371405 0.414614 O\n0.890072 0.371375 0.914612 O\n0.628734 0.110019 0.335386 O\n0.628768 0.110002 0.835405 O\n0.371266 0.889981 0.164613 O\n0.371232 0.889997 0.664595 O\n",
"nsites": 40,
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"elements": [
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"Cr",
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"O"
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"chemical_system": "Cr-Li-O-Si",
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"density_atomic": 0.0937969276652205,
"volume": 426.4532005010632,
"volume_molar": 6.420403002424763,
"formula_full": "Li4 Cr4 Si8 O24",
"formula_reduced": "LiCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -325.38465603,
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"updated_at": "2021-11-28T01:35:29.536000Z",
"spacegroup": 15
},
{
"id": "mp-557343",
"created_at": "2022-09-04T14:41:34.789908Z",
"structure_string": "Zn6 B2 P2 O14\n1.0\n6.481869 4.929357 0.000000\n-6.481869 4.929357 0.000000\n0.000000 2.471621 4.302086\nZn B P O\n6 2 2 14\ndirect\n0.352256 0.849776 0.769967 Zn\n0.849776 0.352256 0.769967 Zn\n0.796765 0.067460 0.463833 Zn\n0.299953 0.518388 0.463794 Zn\n0.518388 0.299953 0.463794 Zn\n0.067460 0.796765 0.463833 Zn\n0.483294 0.055923 0.100829 B\n0.055923 0.483294 0.100829 B\n0.060820 0.060820 0.858782 P\n0.606224 0.606224 0.766814 P\n0.337311 0.900312 0.146852 O\n0.802678 0.603088 0.728077 O\n0.604527 0.190106 0.801084 O\n0.108810 0.910948 0.760315 O\n0.190106 0.604527 0.801084 O\n0.075360 0.514578 0.352979 O\n0.603088 0.802678 0.728077 O\n0.981094 0.981094 0.220589 O\n0.240606 0.240606 0.719592 O\n0.461568 0.461568 0.100562 O\n0.900312 0.337311 0.146852 O\n0.910948 0.108810 0.760315 O\n0.555293 0.555293 0.516204 O\n0.514578 0.075360 0.352979 O\n",
"nsites": 24,
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"elements": [
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"P",
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],
"chemical_system": "B-O-P-Zn",
"density": 4.228213565429041,
"density_atomic": 0.08729947587756834,
"volume": 274.9157398568852,
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"formula_full": "Zn6 B2 P2 O14",
"formula_reduced": "Zn3BPO7",
"formula_anonymous": "ABC3D7",
"energy": -156.5581224,
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"updated_at": "2021-11-28T01:35:28.397000Z",
"spacegroup": 8
},
{
"id": "mp-541010",
"created_at": "2022-09-04T14:41:34.794585Z",
"structure_string": "Li2 Ni12 P7\n1.0\n4.499188 -7.792823 0.000000\n4.499188 7.792823 0.000000\n0.000000 0.000000 3.532180\nLi Ni P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.500000 Li\n0.100985 0.394476 0.000000 Ni\n0.293491 0.899015 0.000000 Ni\n0.605524 0.706509 0.000000 Ni\n0.825850 0.610828 0.000000 Ni\n0.784979 0.174150 0.000000 Ni\n0.389172 0.215021 0.000000 Ni\n0.051047 0.768622 0.500000 Ni\n0.717575 0.948953 0.500000 Ni\n0.231378 0.282425 0.500000 Ni\n0.886262 0.426959 0.500000 Ni\n0.540698 0.113738 0.500000 Ni\n0.573041 0.459302 0.500000 Ni\n0.666667 0.333333 0.000000 P\n0.084732 0.628336 0.000000 P\n0.543604 0.915268 0.000000 P\n0.371664 0.456396 0.000000 P\n0.786785 0.746124 0.500000 P\n0.959339 0.213215 0.500000 P\n0.253876 0.040661 0.500000 P\n",
"nsites": 21,
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"elements": [
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"density": 6.268560476594694,
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"volume": 247.68618023590435,
"volume_molar": 7.102862103273076,
"formula_full": "Li2 Ni12 P7",
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"spacegroup": 174
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{
"id": "mp-10776",
"created_at": "2022-09-04T14:41:35.795382Z",
"structure_string": "K2 Sn1 As2 S6\n1.0\n3.392493 -5.875970 0.000000\n3.392493 5.875970 0.000000\n0.000000 0.000000 7.399015\nK Sn As S\n2 1 2 6\ndirect\n0.333333 0.666667 0.601683 K\n0.666667 0.333333 0.398317 K\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.066012 As\n0.666667 0.333333 0.933988 As\n0.229138 0.890728 0.221794 S\n0.890728 0.661590 0.778206 S\n0.770862 0.109272 0.778206 S\n0.338410 0.229138 0.778206 S\n0.661590 0.770862 0.221794 S\n0.109272 0.338410 0.221794 S\n",
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"formula_full": "K2 Sn1 As2 S6",
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{
"id": "mp-740737",
"created_at": "2022-09-04T14:41:36.369656Z",
"structure_string": "Cu4 H48 Br8 O48\n1.0\n10.565873 0.000000 0.000000\n0.000000 10.565873 0.000000\n0.000000 0.000000 10.565873\nCu H Br O\n4 48 8 48\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.113017 0.608999 0.227289 H\n0.886983 0.108999 0.272711 H\n0.386983 0.391001 0.727289 H\n0.613017 0.891001 0.772711 H\n0.227289 0.113017 0.608999 H\n0.272711 0.886983 0.108999 H\n0.727289 0.386983 0.391001 H\n0.772711 0.613017 0.891001 H\n0.608999 0.227289 0.113017 H\n0.108999 0.272711 0.886983 H\n0.391001 0.727289 0.386983 H\n0.891001 0.772711 0.613017 H\n0.886983 0.391001 0.772711 H\n0.113017 0.891001 0.727289 H\n0.613017 0.608999 0.272711 H\n0.386983 0.108999 0.227289 H\n0.772711 0.886983 0.391001 H\n0.727289 0.113017 0.891001 H\n0.272711 0.613017 0.608999 H\n0.227289 0.386983 0.108999 H\n0.391001 0.772711 0.886983 H\n0.891001 0.727289 0.113017 H\n0.608999 0.272711 0.613017 H\n0.108999 0.227289 0.386983 H\n0.186216 0.395565 0.903949 H\n0.813784 0.895565 0.596051 H\n0.313784 0.604435 0.403949 H\n0.686216 0.104435 0.096051 H\n0.903949 0.186216 0.395565 H\n0.596051 0.813784 0.895565 H\n0.403949 0.313784 0.604435 H\n0.096051 0.686216 0.104435 H\n0.395565 0.903949 0.186216 H\n0.895565 0.596051 0.813784 H\n0.604435 0.403949 0.313784 H\n0.104435 0.096051 0.686216 H\n0.813784 0.604435 0.096051 H\n0.186216 0.104435 0.403949 H\n0.686216 0.395565 0.596051 H\n0.313784 0.895565 0.903949 H\n0.096051 0.813784 0.604435 H\n0.403949 0.186216 0.104435 H\n0.596051 0.686216 0.395565 H\n0.903949 0.313784 0.895565 H\n0.604435 0.096051 0.813784 H\n0.104435 0.403949 0.186216 H\n0.395565 0.596051 0.686216 H\n0.895565 0.903949 0.313784 H\n0.158680 0.841320 0.341320 Br\n0.841320 0.341320 0.158680 Br\n0.341320 0.158680 0.841320 Br\n0.658680 0.658680 0.658680 Br\n0.841320 0.158680 0.658680 Br\n0.158680 0.658680 0.841320 Br\n0.658680 0.841320 0.158680 Br\n0.341320 0.341320 0.341320 Br\n0.156555 0.632648 0.149594 O\n0.843445 0.132648 0.350406 O\n0.343445 0.367352 0.649594 O\n0.656555 0.867352 0.850406 O\n0.149594 0.156555 0.632648 O\n0.350406 0.843445 0.132648 O\n0.649594 0.343445 0.367352 O\n0.850406 0.656555 0.867352 O\n0.632648 0.149594 0.156555 O\n0.132648 0.350406 0.843445 O\n0.367352 0.649594 0.343445 O\n0.867352 0.850406 0.656555 O\n0.843445 0.367352 0.850406 O\n0.156555 0.867352 0.649594 O\n0.656555 0.632648 0.350406 O\n0.343445 0.132648 0.149594 O\n0.850406 0.843445 0.367352 O\n0.649594 0.156555 0.867352 O\n0.350406 0.656555 0.632648 O\n0.149594 0.343445 0.132648 O\n0.367352 0.850406 0.843445 O\n0.867352 0.649594 0.156555 O\n0.632648 0.350406 0.656555 O\n0.132648 0.149594 0.343445 O\n0.515615 0.604611 0.857076 O\n0.484385 0.104611 0.642924 O\n0.984385 0.395389 0.357076 O\n0.015615 0.895389 0.142924 O\n0.857076 0.515615 0.604611 O\n0.642924 0.484385 0.104611 O\n0.357076 0.984385 0.395389 O\n0.142924 0.015615 0.895389 O\n0.604611 0.857076 0.515615 O\n0.104611 0.642924 0.484385 O\n0.395389 0.357076 0.984385 O\n0.895389 0.142924 0.015615 O\n0.484385 0.395389 0.142924 O\n0.515615 0.895389 0.357076 O\n0.015615 0.604611 0.642924 O\n0.984385 0.104611 0.857076 O\n0.142924 0.484385 0.395389 O\n0.357076 0.515615 0.895389 O\n0.642924 0.015615 0.604611 O\n0.857076 0.984385 0.104611 O\n0.395389 0.142924 0.484385 O\n0.895389 0.357076 0.515615 O\n0.604611 0.642924 0.015615 O\n0.104611 0.857076 0.984385 O\n",
"nsites": 108,
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"formula_full": "Cu4 H48 Br8 O48",
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"spacegroup": 205
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{
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"created_at": "2022-09-04T14:41:31.920803Z",
"structure_string": "U4 Ge4 Ir4\n1.0\n4.367500 0.000000 0.000000\n0.000000 6.675572 0.000000\n0.000000 0.000000 7.715411\nU Ge Ir\n4 4 4\ndirect\n0.250000 0.491819 0.203209 U\n0.750000 0.508181 0.796791 U\n0.250000 0.991819 0.296791 U\n0.750000 0.008181 0.703209 U\n0.250000 0.819361 0.915588 Ge\n0.750000 0.180639 0.084412 Ge\n0.250000 0.319361 0.584412 Ge\n0.750000 0.680639 0.415588 Ge\n0.750000 0.771287 0.085927 Ir\n0.250000 0.228713 0.914073 Ir\n0.750000 0.271287 0.414073 Ir\n0.250000 0.728713 0.585927 Ir\n",
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