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{
"id": "mp-1042798",
"created_at": "2022-09-04T14:41:22.629233Z",
"structure_string": "Mn6 Zn4 O16\n1.0\n2.929878 -5.074698 0.000000\n2.929878 5.074698 0.000000\n0.000000 0.000000 9.384207\nMn Zn O\n6 4 16\ndirect\n0.671871 0.835935 0.245014 Mn\n0.835935 0.164065 0.745014 Mn\n0.164065 0.328129 0.245014 Mn\n0.835935 0.671871 0.745014 Mn\n0.328129 0.164065 0.745014 Mn\n0.164065 0.835935 0.245014 Mn\n0.666667 0.333333 0.033218 Zn\n0.333333 0.666667 0.533218 Zn\n0.666667 0.333333 0.415249 Zn\n0.333333 0.666667 0.915249 Zn\n0.840819 0.159181 0.143706 O\n0.681638 0.840819 0.643706 O\n0.159181 0.318362 0.643706 O\n0.840819 0.681638 0.143706 O\n0.318362 0.159181 0.143706 O\n0.159181 0.840819 0.643706 O\n0.518572 0.481428 0.864131 O\n0.037143 0.518572 0.364131 O\n0.481428 0.962857 0.364131 O\n0.518572 0.037143 0.864131 O\n0.000000 0.000000 0.349717 O\n0.000000 0.000000 0.849717 O\n0.333333 0.666667 0.136762 O\n0.962857 0.481428 0.864131 O\n0.481428 0.518572 0.364131 O\n0.666667 0.333333 0.636762 O\n",
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{
"id": "mp-1042084",
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"structure_string": "Mg2 Te4 O14\n1.0\n6.606756 0.000000 0.000000\n0.000000 6.847381 0.000000\n0.000000 2.946246 7.285570\nMg Te O\n2 4 14\ndirect\n0.114543 0.061176 0.352906 Mg\n0.614543 0.938824 0.647094 Mg\n0.121429 0.924981 0.819873 Te\n0.621429 0.075019 0.180127 Te\n0.699029 0.417285 0.729013 Te\n0.199029 0.582715 0.270987 Te\n0.426362 0.511951 0.406057 O\n0.926362 0.488049 0.593943 O\n0.772557 0.032904 0.392580 O\n0.272557 0.967096 0.607420 O\n0.028106 0.363862 0.292172 O\n0.528106 0.636138 0.707828 O\n0.379990 0.177426 0.225604 O\n0.879990 0.822574 0.774396 O\n0.071885 0.821836 0.267791 O\n0.571885 0.178164 0.732209 O\n0.251251 0.680954 0.000225 O\n0.751251 0.319046 0.999775 O\n0.109791 0.147017 0.889398 O\n0.609791 0.852983 0.110602 O\n",
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"volume": 329.5917227775107,
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"formula_full": "Mg2 Te4 O14",
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{
"id": "mp-761072",
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"structure_string": "Mn12 O14 F10\n1.0\n4.649712 0.123896 -0.034460\n0.139576 5.673296 -0.056130\n-0.105514 -0.155278 15.288550\nMn O F\n12 14 10\ndirect\n0.007344 0.167868 0.420639 Mn\n0.030911 0.852594 0.245185 Mn\n0.009668 0.157816 0.088250 Mn\n0.019912 0.167588 0.745542 Mn\n0.025880 0.844523 0.580516 Mn\n0.008260 0.863221 0.912189 Mn\n0.472375 0.347196 0.589284 Mn\n0.471189 0.321790 0.921765 Mn\n0.519811 0.345728 0.250950 Mn\n0.491378 0.632109 0.086095 Mn\n0.472762 0.635999 0.414249 Mn\n0.479539 0.638146 0.751577 Mn\n0.219807 0.117060 0.638258 O\n0.203477 0.107328 0.975083 O\n0.240229 0.881469 0.137701 O\n0.221851 0.885750 0.472188 O\n0.230354 0.893447 0.804848 O\n0.285513 0.383451 0.143294 O\n0.277116 0.611557 0.302410 O\n0.265782 0.387332 0.479226 O\n0.270513 0.612696 0.641909 O\n0.270815 0.386720 0.810757 O\n0.718084 0.376356 0.027120 O\n0.728977 0.392316 0.362385 O\n0.719811 0.386842 0.693428 O\n0.798703 0.117026 0.194079 O\n0.259574 0.108867 0.310110 F\n0.249285 0.608073 0.974692 F\n0.755401 0.620027 0.191788 F\n0.727324 0.619566 0.525336 F\n0.730741 0.634638 0.861495 F\n0.740719 0.112301 0.531726 F\n0.784625 0.895062 0.356091 F\n0.754155 0.871938 0.020393 F\n0.765701 0.137841 0.849838 F\n0.772416 0.877759 0.689605 F\n",
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"volume": 402.97554657154154,
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"formula_full": "Mn12 O14 F10",
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"formula_anonymous": "A5B6C7",
"energy": -277.59548964,
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{
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"created_at": "2022-09-04T14:41:22.599559Z",
"structure_string": "K6 Er2 F12\n1.0\n6.583756 0.000000 0.000000\n0.000000 6.366141 0.000000\n0.000000 6.309716 9.117867\nK Er F\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.049932 0.733728 0.753379 K\n0.950068 0.266272 0.246621 K\n0.549932 0.266272 0.746621 K\n0.450068 0.733728 0.253379 K\n0.500000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.772044 0.767174 0.565199 F\n0.227956 0.232826 0.434801 F\n0.272044 0.232826 0.934801 F\n0.727956 0.767174 0.065199 F\n0.448693 0.883639 0.723065 F\n0.551307 0.116361 0.276935 F\n0.948693 0.116361 0.776935 F\n0.051307 0.883639 0.223065 F\n0.325298 0.673661 0.548233 F\n0.674702 0.326339 0.451767 F\n0.825298 0.326339 0.951767 F\n0.174702 0.673661 0.048233 F\n",
"nsites": 20,
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"elements": [
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"density": 3.4634783944663137,
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"volume": 382.1582446481966,
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"formula_full": "K6 Er2 F12",
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},
{
"id": "mp-1105626",
"created_at": "2022-09-04T14:41:22.602890Z",
"structure_string": "Nd8 Sb4 O8\n1.0\n4.071825 0.000000 0.000000\n0.000000 13.839466 0.000000\n0.000000 0.000000 7.868860\nNd Sb O\n8 4 8\ndirect\n0.000000 0.337812 0.876476 Nd\n0.000000 0.662188 0.876476 Nd\n0.500000 0.162188 0.123524 Nd\n0.500000 0.837812 0.123524 Nd\n0.000000 0.334217 0.373606 Nd\n0.000000 0.665783 0.373606 Nd\n0.500000 0.165783 0.626394 Nd\n0.500000 0.834217 0.626394 Nd\n0.000000 0.000000 0.843826 Sb\n0.500000 0.500000 0.156174 Sb\n0.000000 0.000000 0.406646 Sb\n0.500000 0.500000 0.593354 Sb\n0.000000 0.251446 0.627815 O\n0.000000 0.748554 0.627815 O\n0.500000 0.248554 0.372185 O\n0.500000 0.751446 0.372185 O\n0.000000 0.244756 0.122176 O\n0.000000 0.755244 0.122176 O\n0.500000 0.255244 0.877824 O\n0.500000 0.744756 0.877824 O\n",
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"density": 6.624446602059692,
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"formula_full": "Nd8 Sb4 O8",
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{
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"structure_string": "Tl1\n1.0\n0.000000 2.496600 2.496600\n2.496600 0.000000 2.496600\n2.496600 2.496600 0.000000\nTl\n1\ndirect\n0.000000 0.000000 0.000000 Tl\n",
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{
"id": "mp-752927",
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"structure_string": "Li2 Ag2 F4\n1.0\n1.522227 -2.636575 0.000000\n1.522227 2.636575 0.000000\n0.000000 0.000000 11.602336\nLi Ag F\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.333333 0.666667 0.095630 F\n0.666667 0.333333 0.595630 F\n0.666667 0.333333 0.904370 F\n0.333333 0.666667 0.404370 F\n",
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{
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"structure_string": "Ca1 Ce1 C4\n1.0\n-1.889219 -1.889219 -3.168573\n1.889219 1.889219 -3.168573\n3.823765 -3.823765 0.000000\nCa Ce C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ce\n0.398974 0.398974 0.000000 C\n0.897370 0.897370 0.500000 C\n0.102630 0.102630 0.500000 C\n0.601026 0.601026 0.000000 C\n",
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{
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"structure_string": "Fe4 P16 O44\n1.0\n12.519458 0.000000 0.000000\n0.000000 8.343615 0.000000\n0.000000 7.517994 8.594951\nFe P O\n4 16 44\ndirect\n0.469363 0.492759 0.736988 Fe\n0.969363 0.507241 0.763012 Fe\n0.030637 0.492759 0.236988 Fe\n0.530637 0.507241 0.263012 Fe\n0.212171 0.501616 0.600726 P\n0.165307 0.850281 0.266620 P\n0.496169 0.842204 0.339428 P\n0.847241 0.849731 0.399639 P\n0.347241 0.150269 0.100361 P\n0.996169 0.157796 0.160572 P\n0.712171 0.498384 0.899274 P\n0.665307 0.149719 0.233380 P\n0.334693 0.850281 0.766620 P\n0.287829 0.501616 0.100726 P\n0.003831 0.842204 0.839428 P\n0.652759 0.849731 0.899639 P\n0.152759 0.150269 0.600361 P\n0.503831 0.157796 0.660572 P\n0.834693 0.149719 0.733380 P\n0.787829 0.498384 0.399274 P\n0.897669 0.276272 0.754698 O\n0.468462 0.713081 0.296896 O\n0.780857 0.667837 0.427007 O\n0.102430 0.501381 0.650659 O\n0.309738 0.469132 0.687062 O\n0.416155 0.213534 0.971972 O\n0.233204 0.722627 0.421158 O\n0.254841 0.989814 0.134563 O\n0.905363 0.967083 0.238245 O\n0.600752 0.987632 0.232455 O\n0.513622 0.755397 0.500644 O\n0.013622 0.244603 0.999356 O\n0.100752 0.012368 0.267545 O\n0.916155 0.786466 0.528028 O\n0.809738 0.530868 0.812938 O\n0.405363 0.032917 0.261755 O\n0.602430 0.498619 0.849341 O\n0.754841 0.010186 0.365437 O\n0.733204 0.277373 0.078842 O\n0.280857 0.332163 0.072993 O\n0.397669 0.723728 0.745302 O\n0.031538 0.713081 0.796896 O\n0.968462 0.286919 0.203104 O\n0.602331 0.276272 0.254698 O\n0.719143 0.667837 0.927007 O\n0.266796 0.722627 0.921158 O\n0.245159 0.989814 0.634563 O\n0.397570 0.501381 0.150659 O\n0.594637 0.967083 0.738245 O\n0.190262 0.469132 0.187062 O\n0.083845 0.213534 0.471972 O\n0.899248 0.987632 0.732455 O\n0.986378 0.755397 0.000644 O\n0.486378 0.244603 0.499356 O\n0.399248 0.012368 0.767545 O\n0.094637 0.032917 0.761755 O\n0.745159 0.010186 0.865437 O\n0.766796 0.277373 0.578842 O\n0.583845 0.786466 0.028028 O\n0.690262 0.530868 0.312938 O\n0.897570 0.498619 0.349341 O\n0.219143 0.332163 0.572993 O\n0.531538 0.286919 0.703104 O\n0.102331 0.723728 0.245302 O\n",
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{
"id": "mp-2801",
"created_at": "2022-09-04T14:41:22.618403Z",
"structure_string": "Ce2 Cu4\n1.0\n-2.198036 3.321349 3.767821\n2.198036 -3.321349 3.767821\n2.198036 3.321349 -3.767821\nCe Cu\n2 4\ndirect\n0.725770 0.475770 0.250000 Ce\n0.274230 0.524230 0.750000 Ce\n0.701244 0.166067 0.535176 Cu\n0.298756 0.833933 0.464824 Cu\n0.130891 0.166067 0.964824 Cu\n0.869109 0.833933 0.035176 Cu\n",
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}