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{
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"structure_string": "Ti16 N16 O8\n1.0\n8.203247 0.000000 0.000000\n-2.732214 7.755169 0.000000\n-2.735694 -3.867182 6.725715\nTi N O\n16 16 8\ndirect\n0.011013 0.499329 0.997076 Ti\n0.747669 0.539331 0.303260 Ti\n0.213950 0.750834 0.464406 Ti\n0.711210 0.751112 0.953944 Ti\n0.265134 0.961801 0.207651 Ti\n0.961548 0.707213 0.742244 Ti\n0.448509 0.210688 0.745924 Ti\n0.040795 0.293511 0.249205 Ti\n0.993703 0.005066 0.506869 Ti\n0.497278 0.997313 0.994596 Ti\n0.541849 0.795151 0.259841 Ti\n0.509319 0.511127 0.510743 Ti\n0.748361 0.038158 0.798140 Ti\n0.795905 0.249013 0.540665 Ti\n0.286335 0.250622 0.039808 Ti\n0.242390 0.452559 0.697966 Ti\n0.042852 0.271126 0.994831 N\n0.270264 0.724300 0.232516 N\n0.774974 0.038943 0.051255 N\n0.458252 0.953549 0.726342 N\n0.491430 0.537314 0.263012 N\n0.008733 0.772156 0.543983 N\n0.511580 0.460080 0.737460 N\n0.734170 0.774439 0.724699 N\n0.223824 0.227245 0.772188 N\n0.226576 0.961389 0.953486 N\n0.538175 0.049261 0.274874 N\n0.764322 0.987830 0.539102 N\n0.988977 0.224188 0.449899 N\n0.271475 0.547110 0.505441 N\n0.724483 0.447237 0.487000 N\n0.052527 0.510857 0.779279 N\n0.952778 0.730390 0.007640 O\n0.553257 0.275907 0.040652 O\n0.943776 0.486090 0.221406 O\n0.259465 0.220236 0.273058 O\n0.240301 0.015889 0.459837 O\n0.452892 0.727583 0.958761 O\n0.773538 0.769467 0.222796 O\n0.726413 0.274587 0.768148 O\n",
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{
"id": "mp-756944",
"created_at": "2022-09-04T14:44:08.770254Z",
"structure_string": "Li4 Mn1 Cr3 O8\n1.0\n2.946055 5.178610 0.000000\n-2.946055 5.178610 0.000000\n0.000000 3.342423 4.868521\nLi Mn Cr O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.738265 0.738265 0.247685 O\n0.232205 0.744824 0.741628 O\n0.744824 0.232205 0.741628 O\n0.261735 0.261735 0.752315 O\n0.258367 0.258366 0.225201 O\n0.767795 0.255176 0.258372 O\n0.255176 0.767795 0.258372 O\n0.741634 0.741634 0.774799 O\n",
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"elements": [
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"density": 4.098847761989066,
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"volume": 148.55288802786146,
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"formula_full": "Li4 Mn1 Cr3 O8",
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{
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"structure_string": "Ge4 P8 O36\n1.0\n0.000000 4.876505 0.000000\n7.903483 0.000000 -2.896652\n-7.739459 0.000000 -13.547113\nGe P O\n4 8 36\ndirect\n0.256362 0.745896 0.999783 Ge\n0.756362 0.754104 0.500217 Ge\n0.743638 0.254104 0.000217 Ge\n0.243638 0.245896 0.499783 Ge\n0.748022 0.890582 0.898575 P\n0.248022 0.609418 0.601425 P\n0.251978 0.109418 0.101425 P\n0.751978 0.390582 0.398575 P\n0.252750 0.886354 0.398058 P\n0.752750 0.613646 0.101942 P\n0.747250 0.113646 0.601942 P\n0.247250 0.386354 0.898058 P\n0.630098 0.060943 0.928073 O\n0.130098 0.439057 0.571927 O\n0.369902 0.939057 0.071927 O\n0.869902 0.560943 0.428073 O\n0.042780 0.876981 0.934058 O\n0.542780 0.623019 0.565942 O\n0.957220 0.123019 0.065942 O\n0.457220 0.376981 0.434058 O\n0.550093 0.761720 0.921932 O\n0.050093 0.738280 0.578068 O\n0.449907 0.238280 0.078068 O\n0.949907 0.261720 0.421932 O\n0.818520 0.858758 0.800206 O\n0.318520 0.641242 0.699794 O\n0.181480 0.141242 0.199794 O\n0.681480 0.358758 0.300206 O\n0.444304 0.760443 0.428121 O\n0.944304 0.739557 0.071879 O\n0.555696 0.239557 0.571879 O\n0.055696 0.260443 0.928121 O\n0.955985 0.872510 0.430080 O\n0.455985 0.627490 0.069920 O\n0.044015 0.127490 0.569920 O\n0.544015 0.372510 0.930080 O\n0.257326 0.853365 0.295210 O\n0.757326 0.646635 0.204790 O\n0.742674 0.146635 0.704790 O\n0.242674 0.353365 0.795210 O\n0.637694 0.940221 0.574869 O\n0.137694 0.559779 0.925131 O\n0.362306 0.059779 0.425131 O\n0.862306 0.440221 0.074869 O\n0.349577 0.605966 0.247982 O\n0.849577 0.894034 0.252018 O\n0.650423 0.394034 0.752018 O\n0.150423 0.105966 0.747982 O\n",
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"formula_full": "Ge4 P8 O36",
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"spacegroup": 14
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{
"id": "mp-1043159",
"created_at": "2022-09-04T14:44:08.816052Z",
"structure_string": "Mg2 Cr4 O10\n1.0\n3.700453 0.000000 0.000000\n-1.850226 5.034775 0.000000\n0.000000 0.000000 11.244126\nMg Cr O\n2 4 10\ndirect\n0.892983 0.785964 0.750000 Mg\n0.107018 0.214037 0.250000 Mg\n0.207964 0.415927 0.596591 Cr\n0.792037 0.584074 0.403408 Cr\n0.792037 0.584074 0.096592 Cr\n0.207964 0.415927 0.903409 Cr\n0.699482 0.398964 0.250000 O\n0.300519 0.601037 0.750000 O\n0.232193 0.464386 0.077829 O\n0.767809 0.535616 0.922171 O\n0.767809 0.535616 0.577829 O\n0.232193 0.464386 0.422170 O\n0.044961 0.089921 0.633771 O\n0.955039 0.910078 0.366229 O\n0.044961 0.089921 0.866229 O\n0.955039 0.910078 0.133772 O\n",
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"volume": 209.48872965705516,
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"formula_full": "Mg2 Cr4 O10",
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"formula_anonymous": "AB2C5",
"energy": -125.55346663,
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"spacegroup": 63
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{
"id": "mp-1096802",
"created_at": "2022-09-04T14:44:08.817184Z",
"structure_string": "Ag4 Ge2 Se6\n1.0\n3.644292 -6.346061 0.000000\n3.644292 6.346061 0.000000\n0.000000 0.000000 6.911319\nAg Ge Se\n4 2 6\ndirect\n0.987820 0.309982 0.991648 Ag\n0.309982 0.987820 0.991648 Ag\n0.012180 0.690018 0.491648 Ag\n0.690018 0.012180 0.491648 Ag\n0.652637 0.652637 0.961976 Ge\n0.347363 0.347363 0.461976 Ge\n0.039122 0.354895 0.371432 Se\n0.354895 0.039122 0.371432 Se\n0.960878 0.645105 0.871432 Se\n0.645105 0.960878 0.871432 Se\n0.662127 0.662127 0.328865 Se\n0.337873 0.337873 0.828865 Se\n",
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"elements": [
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],
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"density": 5.456851074862193,
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"volume": 319.6747575537244,
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"formula_full": "Ag4 Ge2 Se6",
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"energy": -46.68215681,
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{
"id": "mp-768436",
"created_at": "2022-09-04T14:44:08.849199Z",
"structure_string": "Li8 Mn4 B4 O16\n1.0\n4.969990 0.000000 0.000000\n0.000000 6.021042 0.000000\n0.000000 0.000000 10.233564\nLi Mn B O\n8 4 4 16\ndirect\n0.237946 0.992812 0.675555 Li\n0.262054 0.992812 0.175555 Li\n0.237946 0.507188 0.675555 Li\n0.262054 0.507188 0.175555 Li\n0.737946 0.492812 0.824445 Li\n0.762054 0.492812 0.324445 Li\n0.762054 0.007188 0.324445 Li\n0.737946 0.007188 0.824445 Li\n0.830331 0.250000 0.566802 Mn\n0.669669 0.250000 0.066802 Mn\n0.330331 0.750000 0.933198 Mn\n0.169669 0.750000 0.433198 Mn\n0.203137 0.250000 0.928017 B\n0.296863 0.250000 0.428017 B\n0.703137 0.750000 0.571983 B\n0.796863 0.750000 0.071983 B\n0.320809 0.047953 0.861734 O\n0.179191 0.047953 0.361734 O\n0.909288 0.250000 0.917944 O\n0.220399 0.250000 0.569326 O\n0.279601 0.250000 0.069326 O\n0.590712 0.250000 0.417944 O\n0.320809 0.452047 0.861734 O\n0.179191 0.452047 0.361734 O\n0.679191 0.547953 0.138266 O\n0.820809 0.547953 0.638266 O\n0.720399 0.750000 0.930674 O\n0.409288 0.750000 0.582056 O\n0.779601 0.750000 0.430674 O\n0.090712 0.750000 0.082056 O\n0.820809 0.952047 0.638266 O\n0.679191 0.952047 0.138266 O\n",
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{
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"structure_string": "Dy3 Mn3 Ga3\n1.0\n3.614443 -6.260399 0.000000\n3.614443 6.260399 0.000000\n0.000000 0.000000 3.908435\nDy Mn Ga\n3 3 3\ndirect\n0.585423 0.000000 0.000000 Dy\n0.000000 0.585423 0.000000 Dy\n0.414577 0.414577 0.000000 Dy\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.255831 0.000000 0.500000 Ga\n0.000000 0.255831 0.500000 Ga\n0.744169 0.744169 0.500000 Ga\n",
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{
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"structure_string": "Np3 Cu1\n1.0\n0.000000 3.218648 3.218648\n3.218648 0.000000 3.218648\n3.218648 3.218648 0.000000\nNp Cu\n3 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500001 0.500001 0.500001 Np\n0.250000 0.250000 0.250000 Np\n0.750000 0.750000 0.750000 Cu\n",
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"formula_full": "Np3 Cu1",
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{
"id": "mp-25840",
"created_at": "2022-09-04T14:44:09.122457Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.701793 0.000000 0.000000\n0.000000 8.608810 0.000000\n0.000000 8.468754 12.052943\nLi Ti P O\n4 8 12 48\ndirect\n0.219746 0.026087 0.179219 Li\n0.719746 0.973913 0.320781 Li\n0.280254 0.026087 0.679219 Li\n0.780254 0.973913 0.820781 Li\n0.471565 0.629696 0.620155 Ti\n0.971565 0.370304 0.879845 Ti\n0.040106 0.855862 0.390036 Ti\n0.540106 0.144138 0.109964 Ti\n0.459894 0.855862 0.890036 Ti\n0.959894 0.144138 0.609964 Ti\n0.028435 0.629696 0.120155 Ti\n0.528435 0.370304 0.379845 Ti\n0.749236 0.538890 0.493008 P\n0.618119 0.250609 0.852517 P\n0.893510 0.964726 0.143827 P\n0.118119 0.749391 0.647483 P\n0.393510 0.035274 0.356173 P\n0.249236 0.461110 0.006992 P\n0.750764 0.538890 0.993008 P\n0.606490 0.964726 0.643827 P\n0.881881 0.250609 0.352517 P\n0.106490 0.035274 0.856173 P\n0.381881 0.749391 0.147483 P\n0.250764 0.461110 0.506992 P\n0.136082 0.625091 0.433642 O\n0.108042 0.208612 0.861121 O\n0.327474 0.484742 0.591852 O\n0.409549 0.915225 0.158887 O\n0.634034 0.543008 0.570334 O\n0.790754 0.297511 0.831660 O\n0.576215 0.183712 0.972618 O\n0.010759 0.931202 0.233318 O\n0.835669 0.732356 0.427768 O\n0.731331 0.992151 0.177934 O\n0.942150 0.146294 0.033385 O\n0.514026 0.418992 0.771912 O\n0.014026 0.581008 0.728088 O\n0.442150 0.853706 0.466615 O\n0.231331 0.007849 0.322066 O\n0.335669 0.267644 0.072232 O\n0.510759 0.068798 0.266682 O\n0.076215 0.816288 0.527382 O\n0.290754 0.702489 0.668340 O\n0.134034 0.456992 0.929666 O\n0.827474 0.515258 0.908148 O\n0.608042 0.791388 0.638879 O\n0.909549 0.084775 0.341113 O\n0.636082 0.374909 0.066358 O\n0.363918 0.625091 0.933642 O\n0.090451 0.915225 0.658887 O\n0.391958 0.208612 0.361121 O\n0.172526 0.484742 0.091852 O\n0.865966 0.543008 0.070334 O\n0.709246 0.297511 0.331660 O\n0.923785 0.183712 0.472618 O\n0.489241 0.931202 0.733318 O\n0.664331 0.732356 0.927768 O\n0.768669 0.992151 0.677934 O\n0.557850 0.146294 0.533385 O\n0.985974 0.418992 0.271912 O\n0.485974 0.581008 0.228088 O\n0.057850 0.853706 0.966615 O\n0.268669 0.007849 0.822066 O\n0.164331 0.267644 0.572232 O\n0.989241 0.068798 0.766682 O\n0.423785 0.816288 0.027382 O\n0.209246 0.702489 0.168340 O\n0.365966 0.456992 0.429666 O\n0.590451 0.084775 0.841113 O\n0.672526 0.515258 0.408148 O\n0.891958 0.791388 0.138879 O\n0.863918 0.374909 0.566358 O\n",
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{
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{
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{
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"structure_string": "Cs4 Na4 Ir2 O8\n1.0\n3.015671 6.044376 0.000000\n-3.015671 6.044376 0.000000\n0.000000 2.359023 9.476048\nCs Na Ir O\n4 4 2 8\ndirect\n0.666943 0.666943 0.136212 Cs\n0.333057 0.333057 0.863788 Cs\n0.670187 0.670187 0.758551 Cs\n0.329813 0.329813 0.241449 Cs\n0.973852 0.973852 0.659594 Na\n0.783430 0.783430 0.425770 Na\n0.026148 0.026148 0.340406 Na\n0.216570 0.216570 0.574230 Na\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.389246 0.844126 0.469534 O\n0.155874 0.610754 0.530466 O\n0.875112 0.875112 0.907250 O\n0.895151 0.895151 0.185892 O\n0.610754 0.155874 0.530466 O\n0.124888 0.124888 0.092750 O\n0.104849 0.104849 0.814108 O\n0.844126 0.389246 0.469534 O\n",
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"elements": [
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"volume": 345.4559520111858,
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}