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{
"id": "mp-755285",
"created_at": "2022-09-04T14:45:18.362448Z",
"structure_string": "Fe4 H4 O8\n1.0\n-4.603712 2.657747 0.008092\n-3.081126 -5.336252 0.001405\n-1.538377 2.665612 4.799133\nFe H O\n4 4 8\ndirect\n0.502086 0.748987 0.998605 Fe\n0.002123 0.500294 0.998528 Fe\n0.502059 0.248996 0.998670 Fe\n0.002099 0.000319 0.998596 Fe\n0.056608 0.636656 0.552210 H\n0.556659 0.389680 0.552196 H\n0.056600 0.136641 0.552226 H\n0.556637 0.889693 0.552209 H\n0.574116 0.542965 0.182642 O\n0.074090 0.298234 0.182637 O\n0.574110 0.042962 0.182654 O\n0.074097 0.798223 0.182627 O\n0.955652 0.688885 0.756411 O\n0.455652 0.439320 0.756402 O\n0.955646 0.188879 0.756421 O\n0.455647 0.939328 0.756411 O\n",
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{
"id": "mp-1221608",
"created_at": "2022-09-04T14:45:18.364266Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.711331 0.000000 0.000000\n0.121114 6.767517 0.000000\n0.158064 0.201783 6.811761\nMo Pb Se S\n6 1 4 4\ndirect\n0.566188 0.238944 0.426667 Mo\n0.423030 0.561751 0.237935 Mo\n0.231819 0.417633 0.564397 Mo\n0.436912 0.761172 0.575578 Mo\n0.579025 0.433425 0.765388 Mo\n0.770533 0.575747 0.436793 Mo\n0.999395 0.007044 0.991609 Pb\n0.626080 0.882053 0.245664 Se\n0.244955 0.620302 0.880866 Se\n0.237972 0.239242 0.248197 Se\n0.762729 0.755439 0.753687 Se\n0.130675 0.729362 0.381953 S\n0.383423 0.127672 0.734650 S\n0.735501 0.384479 0.132518 S\n0.871766 0.265736 0.624100 S\n",
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"elements": [
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],
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"density": 6.58529154820057,
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"volume": 309.38369052633936,
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"formula_full": "Mo6 Pb1 Se4 S4",
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"updated_at": "2021-11-28T01:36:56.072000Z",
"spacegroup": 1
},
{
"id": "mp-1038638",
"created_at": "2022-09-04T14:45:18.365337Z",
"structure_string": "Mg30 Cr1 Bi1 O32\n1.0\n8.644088 0.000000 0.000000\n0.000000 8.644088 0.000000\n0.000000 0.000000 8.650779\nMg Cr Bi O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241164 0.241164 0.000000 Mg\n0.241164 0.758836 0.000000 Mg\n0.758836 0.241164 0.000000 Mg\n0.758836 0.758836 0.000000 Mg\n0.248138 0.248138 0.500000 Mg\n0.248138 0.751862 0.500000 Mg\n0.751862 0.248138 0.500000 Mg\n0.751862 0.751862 0.500000 Mg\n0.000000 0.247979 0.250680 Mg\n0.000000 0.752021 0.250680 Mg\n0.500000 0.241481 0.257510 Mg\n0.500000 0.758519 0.257510 Mg\n0.000000 0.247979 0.749320 Mg\n0.000000 0.752021 0.749320 Mg\n0.500000 0.241481 0.742490 Mg\n0.500000 0.758519 0.742490 Mg\n0.247979 0.000000 0.250680 Mg\n0.241481 0.500000 0.257510 Mg\n0.752021 0.000000 0.250680 Mg\n0.758519 0.500000 0.257510 Mg\n0.247979 0.000000 0.749320 Mg\n0.241481 0.500000 0.742490 Mg\n0.752021 0.000000 0.749320 Mg\n0.758519 0.500000 0.742490 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.266447 O\n0.000000 0.500000 0.254386 O\n0.500000 0.000000 0.254386 O\n0.500000 0.500000 0.266289 O\n0.000000 0.000000 0.733553 O\n0.000000 0.500000 0.745614 O\n0.500000 0.000000 0.745614 O\n0.500000 0.500000 0.733711 O\n0.250839 0.250839 0.248956 O\n0.250839 0.749161 0.248956 O\n0.749161 0.250839 0.248956 O\n0.749161 0.749161 0.248956 O\n0.250839 0.250839 0.751044 O\n0.250839 0.749161 0.751044 O\n0.749161 0.250839 0.751044 O\n0.749161 0.749161 0.751044 O\n0.000000 0.263352 0.000000 O\n0.000000 0.736648 0.000000 O\n0.500000 0.235125 0.000000 O\n0.500000 0.764875 0.000000 O\n0.000000 0.251927 0.500000 O\n0.000000 0.748073 0.500000 O\n0.500000 0.249781 0.500000 O\n0.500000 0.750219 0.500000 O\n0.263352 0.000000 0.000000 O\n0.235125 0.500000 0.000000 O\n0.736648 0.000000 0.000000 O\n0.764875 0.500000 0.000000 O\n0.251927 0.000000 0.500000 O\n0.249781 0.500000 0.500000 O\n0.748073 0.000000 0.500000 O\n0.750219 0.500000 0.500000 O\n",
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"elements": [
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],
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"volume": 646.3884331730626,
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"formula_full": "Mg30 Cr1 Bi1 O32",
"formula_reduced": "Mg30CrBiO32",
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"energy": -404.00291897,
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"updated_at": "2021-11-28T01:36:57.487000Z",
"spacegroup": 123
},
{
"id": "mp-766122",
"created_at": "2022-09-04T14:45:18.365738Z",
"structure_string": "Mg3 Mn4 O7\n1.0\n-1.560004 2.205994 10.945378\n1.560004 -2.205994 10.945378\n1.560004 2.205994 -10.945378\nMg Mn O\n3 4 7\ndirect\n0.000000 0.000000 0.000000 Mg\n0.141120 0.141120 0.000000 Mg\n0.858880 0.858880 0.000000 Mg\n0.714191 0.714191 0.000000 Mn\n0.571123 0.571123 0.000000 Mn\n0.428877 0.428877 0.000000 Mn\n0.285809 0.285809 0.000000 Mn\n0.070155 0.570155 0.500000 O\n0.929845 0.429845 0.500000 O\n0.790953 0.290953 0.500000 O\n0.209047 0.709047 0.500000 O\n0.500000 0.000000 0.500000 O\n0.642823 0.142823 0.500000 O\n0.357177 0.857177 0.500000 O\n",
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"elements": [
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"O"
],
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"density": 4.45986567091319,
"density_atomic": 0.09291958061075324,
"volume": 150.66792066837883,
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"formula_full": "Mg3 Mn4 O7",
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"formula_anonymous": "A3B4C7",
"energy": -109.65966176,
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{
"id": "mp-1177250",
"created_at": "2022-09-04T14:45:18.367153Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.784465 0.000000 0.000000\n4.884999 8.508992 0.000000\n0.040626 0.014182 14.050700\nLi V P O\n10 6 16 58\ndirect\n0.313685 0.912261 0.056033 Li\n0.772030 0.904734 0.564795 Li\n0.664310 0.666460 0.883776 Li\n0.918976 0.780766 0.056846 Li\n0.775737 0.301874 0.057972 Li\n0.094730 0.679693 0.444667 Li\n0.910628 0.322046 0.562736 Li\n0.092017 0.225881 0.937639 Li\n0.225067 0.083527 0.440889 Li\n0.682608 0.225059 0.444653 Li\n0.999159 0.570238 0.248495 V\n0.000732 0.433948 0.751084 V\n0.425389 0.572462 0.749881 V\n0.562783 0.434990 0.249360 V\n0.432716 0.999567 0.249080 V\n0.568812 0.002996 0.749309 V\n0.320084 0.909103 0.839093 P\n0.315948 0.768640 0.341932 P\n0.766048 0.912329 0.343851 P\n0.665871 0.665642 0.127102 P\n0.668129 0.663514 0.627870 P\n0.906975 0.771322 0.841828 P\n0.088183 0.681078 0.660499 P\n0.767635 0.319782 0.845032 P\n0.231239 0.685211 0.156416 P\n0.909161 0.322872 0.340887 P\n0.087653 0.234205 0.158765 P\n0.332466 0.334032 0.370812 P\n0.334665 0.334178 0.871731 P\n0.231925 0.086070 0.655934 P\n0.682279 0.234710 0.660388 P\n0.683590 0.086874 0.160864 P\n0.240895 0.004063 0.565502 O\n0.337549 0.914749 0.338891 O\n0.245996 0.763384 0.070018 O\n0.337010 0.743394 0.836963 O\n0.487631 0.885229 0.826255 O\n0.512095 0.812420 0.164507 O\n0.619603 0.897548 0.323837 O\n0.774708 0.995853 0.077044 O\n0.741125 0.919073 0.832903 O\n0.521601 0.664255 0.677206 O\n0.477986 0.617429 0.321199 O\n0.673427 0.812814 0.662717 O\n0.667057 0.657370 0.020264 O\n0.669758 0.650933 0.522187 O\n0.813387 0.671865 0.164865 O\n0.621874 0.485495 0.826689 O\n0.669699 0.512708 0.169461 O\n0.917133 0.747643 0.338791 O\n0.999435 0.788289 0.751279 O\n0.001546 0.761926 0.571053 O\n0.990663 0.760201 0.931479 O\n0.882238 0.627756 0.824745 O\n0.818827 0.511314 0.670118 O\n0.084344 0.665086 0.158393 O\n0.896075 0.482768 0.323287 O\n0.743483 0.336779 0.338310 O\n0.210377 0.789994 0.249248 O\n0.235864 0.757378 0.428538 O\n0.760414 0.245914 0.570478 O\n0.254955 0.663387 0.665127 O\n0.101077 0.519756 0.673408 O\n0.917346 0.335789 0.843487 O\n0.187631 0.488233 0.332518 O\n0.100479 0.382526 0.177402 O\n0.999143 0.245628 0.069206 O\n0.996254 0.241268 0.429927 O\n0.998297 0.213028 0.249482 O\n0.084598 0.251109 0.660768 O\n0.335808 0.482288 0.824308 O\n0.381514 0.522481 0.177659 O\n0.178561 0.338358 0.832298 O\n0.327869 0.341327 0.977270 O\n0.347664 0.331778 0.476427 O\n0.325577 0.188029 0.331112 O\n0.522909 0.384431 0.678259 O\n0.487148 0.329209 0.325522 O\n0.252099 0.084271 0.159323 O\n0.213163 0.996724 0.748319 O\n0.239799 0.999899 0.927750 O\n0.384182 0.092446 0.677591 O\n0.477496 0.190568 0.826748 O\n0.521662 0.098073 0.175919 O\n0.662185 0.255867 0.162820 O\n0.756054 0.243660 0.933714 O\n0.788685 0.214044 0.751703 O\n0.666083 0.085969 0.658290 O\n0.757202 0.995787 0.435236 O\n0.783767 0.010104 0.257689 O\n",
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{
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"created_at": "2022-09-04T14:45:18.369513Z",
"structure_string": "Sr6 Ga2 N6\n1.0\n3.813590 -6.605332 0.000000\n3.813590 6.605332 0.000000\n0.000000 0.000000 5.446433\nSr Ga N\n6 2 6\ndirect\n0.642236 0.713407 0.750000 Sr\n0.928828 0.642236 0.250000 Sr\n0.713407 0.071172 0.250000 Sr\n0.286593 0.928828 0.750000 Sr\n0.071172 0.357764 0.750000 Sr\n0.357764 0.286593 0.250000 Sr\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.904910 0.598436 0.750000 N\n0.306474 0.904910 0.250000 N\n0.598436 0.693526 0.250000 N\n0.401564 0.306474 0.750000 N\n0.693526 0.095090 0.750000 N\n0.095090 0.401564 0.250000 N\n",
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],
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"formula_full": "Sr6 Ga2 N6",
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{
"id": "mp-1213844",
"created_at": "2022-09-04T14:45:18.386628Z",
"structure_string": "Ce8 S8 Cl8\n1.0\n6.868948 0.000000 0.000000\n0.000000 7.029357 0.000000\n0.000000 0.000000 13.541856\nCe S Cl\n8 8 8\ndirect\n0.259816 0.965190 0.902640 Ce\n0.740184 0.034810 0.097360 Ce\n0.240184 0.465190 0.097360 Ce\n0.740184 0.534810 0.402640 Ce\n0.759816 0.534810 0.902640 Ce\n0.259816 0.465190 0.597360 Ce\n0.759816 0.034810 0.597360 Ce\n0.240184 0.965190 0.402640 Ce\n0.001025 0.741386 0.525360 S\n0.998975 0.258614 0.474640 S\n0.498975 0.241386 0.474640 S\n0.998975 0.758614 0.025360 S\n0.501025 0.758614 0.525360 S\n0.001025 0.241386 0.974640 S\n0.501025 0.258614 0.974640 S\n0.498975 0.741386 0.025360 S\n0.143389 0.628228 0.788276 Cl\n0.856611 0.371772 0.211724 Cl\n0.356611 0.128228 0.211724 Cl\n0.856611 0.871772 0.288276 Cl\n0.643389 0.871772 0.788276 Cl\n0.143389 0.128228 0.711724 Cl\n0.643389 0.371772 0.711724 Cl\n0.356611 0.628228 0.288276 Cl\n",
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{
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