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{
"id": "mp-1100712",
"created_at": "2022-09-04T14:40:06.262711Z",
"structure_string": "Mg18 Si10\n1.0\n12.456919 -3.590377 0.000000\n12.456919 3.590377 0.000000\n11.422088 0.000000 6.132010\nMg Si\n18 10\ndirect\n0.617829 0.141348 0.906930 Mg\n0.248036 0.500000 0.751964 Mg\n0.141348 0.906930 0.617829 Mg\n0.500000 0.751964 0.248036 Mg\n0.906930 0.617829 0.141348 Mg\n0.751964 0.248036 0.500000 Mg\n0.074770 0.444159 0.642860 Mg\n0.743919 0.256081 0.000000 Mg\n0.444159 0.642860 0.074770 Mg\n0.256081 0.000000 0.743919 Mg\n0.642860 0.074770 0.444159 Mg\n0.000000 0.743919 0.256081 Mg\n0.858652 0.382171 0.093070 Mg\n0.925230 0.357140 0.555841 Mg\n0.382171 0.093070 0.858652 Mg\n0.357140 0.555841 0.925230 Mg\n0.093070 0.858652 0.382171 Mg\n0.555841 0.925230 0.357140 Mg\n0.330594 0.330594 0.330594 Si\n0.442204 0.442204 0.442204 Si\n0.167726 0.167726 0.167726 Si\n0.235599 0.235599 0.235599 Si\n0.055815 0.055815 0.055815 Si\n0.557796 0.557796 0.557796 Si\n0.669406 0.669406 0.669406 Si\n0.944185 0.944185 0.944185 Si\n0.832274 0.832274 0.832274 Si\n0.764401 0.764401 0.764401 Si\n",
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{
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"structure_string": "La8 Hf4 Mg1 O20\n1.0\n11.306401 0.096073 0.000000\n0.102169 12.061834 0.000000\n0.000000 0.000000 3.939962\nLa Hf Mg O\n8 4 1 20\ndirect\n0.103138 0.725091 0.250000 La\n0.133984 0.064102 0.250000 La\n0.366586 0.567238 0.750000 La\n0.387286 0.218243 0.750000 La\n0.606328 0.778808 0.250000 La\n0.626107 0.439561 0.250000 La\n0.875142 0.926989 0.750000 La\n0.888314 0.256867 0.750000 La\n0.180224 0.388808 0.250000 Hf\n0.316374 0.880387 0.750000 Hf\n0.678130 0.113921 0.250000 Hf\n0.833714 0.632921 0.750000 Hf\n0.922291 0.473020 0.250000 Mg\n0.007312 0.098715 0.750000 O\n0.012869 0.327470 0.250000 O\n0.233193 0.732450 0.750000 O\n0.244062 0.545581 0.250000 O\n0.240654 0.388352 0.750000 O\n0.261564 0.887677 0.250000 O\n0.274420 0.047501 0.750000 O\n0.264484 0.237544 0.250000 O\n0.481041 0.833101 0.750000 O\n0.500102 0.599368 0.250000 O\n0.517337 0.399859 0.750000 O\n0.511188 0.156435 0.250000 O\n0.726244 0.766574 0.750000 O\n0.726925 0.951456 0.250000 O\n0.736223 0.112134 0.750000 O\n0.762310 0.608778 0.250000 O\n0.822235 0.456081 0.750000 O\n0.760595 0.265912 0.250000 O\n0.968703 0.735570 0.750000 O\n0.001161 0.911264 0.250000 O\n",
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"formula_full": "La8 Hf4 Mg1 O20",
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"energy": -305.3490458,
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"spacegroup": 6
},
{
"id": "mp-25927",
"created_at": "2022-09-04T14:40:15.011411Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n5.084420 0.000000 0.000000\n0.000000 11.995326 0.000000\n0.000000 0.000000 13.017673\nLi Ni P O\n4 4 12 36\ndirect\n0.017057 0.000369 0.250000 Li\n0.017057 0.499631 0.750000 Li\n0.982943 0.500369 0.250000 Li\n0.982943 0.999631 0.750000 Li\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.757898 0.250000 0.500000 P\n0.757898 0.250000 0.000000 P\n0.501336 0.915646 0.364788 P\n0.501336 0.915646 0.135212 P\n0.242102 0.750000 0.000000 P\n0.242102 0.750000 0.500000 P\n0.498664 0.084354 0.635212 P\n0.498664 0.084354 0.864788 P\n0.498664 0.415646 0.135212 P\n0.498664 0.415646 0.364788 P\n0.501336 0.584354 0.635212 P\n0.501336 0.584354 0.864788 P\n0.904223 0.343741 0.949960 O\n0.904223 0.343741 0.550040 O\n0.904223 0.156259 0.449960 O\n0.904223 0.156259 0.050040 O\n0.095777 0.656259 0.050040 O\n0.095777 0.656259 0.449960 O\n0.095777 0.843741 0.550040 O\n0.095777 0.843741 0.949960 O\n0.209481 0.055978 0.633617 O\n0.209481 0.055978 0.866383 O\n0.209481 0.444022 0.133617 O\n0.209481 0.444022 0.366383 O\n0.305765 0.003747 0.103675 O\n0.305765 0.003747 0.396325 O\n0.305765 0.496253 0.603675 O\n0.305765 0.496253 0.896325 O\n0.419647 0.621548 0.750000 O\n0.419647 0.878452 0.250000 O\n0.456199 0.700876 0.580420 O\n0.456199 0.700876 0.919580 O\n0.456199 0.799124 0.080420 O\n0.456199 0.799124 0.419580 O\n0.543801 0.200876 0.580420 O\n0.543801 0.200876 0.919580 O\n0.543801 0.299124 0.080420 O\n0.543801 0.299124 0.419580 O\n0.580353 0.121548 0.750000 O\n0.580353 0.378452 0.250000 O\n0.694235 0.503747 0.103675 O\n0.694235 0.503747 0.396325 O\n0.694235 0.996253 0.603675 O\n0.694235 0.996253 0.896325 O\n0.790519 0.555978 0.633617 O\n0.790519 0.555978 0.866383 O\n0.790519 0.944022 0.133617 O\n0.790519 0.944022 0.366383 O\n",
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],
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"volume": 793.9384439364738,
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"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
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"energy": -412.14825616,
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"updated_at": "2021-11-28T01:34:52.373000Z",
"spacegroup": 57
},
{
"id": "mp-11078",
"created_at": "2022-09-04T14:40:29.010336Z",
"structure_string": "Ba2 In4 Rh2\n1.0\n2.254768 -5.876845 0.000000\n2.254768 5.876845 0.000000\n0.000000 0.000000 8.173663\nBa In Rh\n2 4 2\ndirect\n0.051701 0.948299 0.250000 Ba\n0.948299 0.051701 0.750000 Ba\n0.666213 0.333787 0.555673 In\n0.333787 0.666213 0.444327 In\n0.666213 0.333787 0.944327 In\n0.333787 0.666213 0.055673 In\n0.218181 0.781819 0.750000 Rh\n0.781819 0.218181 0.250000 Rh\n",
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],
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"volume": 216.61714250224242,
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"formula_full": "Ba2 In4 Rh2",
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"spacegroup": 63
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{
"id": "mp-696485",
"created_at": "2022-09-04T14:40:12.510531Z",
"structure_string": "Na8 Te4 H4 S4 O20 F12\n1.0\n7.571620 0.000000 0.000000\n0.000000 8.375599 0.000000\n0.000000 0.061140 10.909259\nNa Te H S O F\n8 4 4 4 20 12\ndirect\n0.500255 0.443924 0.758915 Na\n0.000255 0.556076 0.741085 Na\n0.499745 0.556076 0.241085 Na\n0.999745 0.443924 0.258915 Na\n0.231911 0.253222 0.528296 Na\n0.731911 0.746778 0.971704 Na\n0.768089 0.746778 0.471704 Na\n0.268089 0.253222 0.028296 Na\n0.464873 0.915671 0.714588 Te\n0.964873 0.084329 0.785412 Te\n0.535127 0.084329 0.285412 Te\n0.035127 0.915671 0.214588 Te\n0.146928 0.930265 0.934338 H\n0.646928 0.069735 0.565662 H\n0.853072 0.069735 0.065662 H\n0.353072 0.930265 0.434338 H\n0.237681 0.641899 0.512320 S\n0.737681 0.358101 0.987680 S\n0.762319 0.358101 0.487680 S\n0.262319 0.641899 0.012320 S\n0.159853 0.039831 0.893181 O\n0.659853 0.960169 0.606819 O\n0.840147 0.960169 0.106819 O\n0.340147 0.039831 0.393181 O\n0.056305 0.693190 0.542218 O\n0.556305 0.306810 0.957782 O\n0.943695 0.306810 0.457782 O\n0.443695 0.693190 0.042218 O\n0.365150 0.785108 0.529333 O\n0.865150 0.214892 0.970667 O\n0.634850 0.214892 0.470667 O\n0.134850 0.785108 0.029333 O\n0.294624 0.514344 0.598258 O\n0.794624 0.485656 0.901742 O\n0.705376 0.485656 0.401742 O\n0.205376 0.514344 0.098258 O\n0.246545 0.592838 0.882858 O\n0.746545 0.407162 0.617142 O\n0.753455 0.407162 0.117142 O\n0.253455 0.592838 0.382858 O\n0.101894 0.026945 0.639424 F\n0.601894 0.973055 0.860576 F\n0.898106 0.973055 0.360576 F\n0.398106 0.026945 0.139424 F\n0.095275 0.289692 0.763894 F\n0.595275 0.710308 0.736106 F\n0.904725 0.710308 0.236106 F\n0.404725 0.289692 0.263894 F\n0.427834 0.157191 0.694739 F\n0.927834 0.842809 0.805261 F\n0.572166 0.842809 0.305261 F\n0.072166 0.157191 0.194739 F\n",
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"formula_full": "Na8 Te4 H4 S4 O20 F12",
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{
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"created_at": "2022-09-04T14:40:20.552461Z",
"structure_string": "Ca6 Y2 Mn6 B8 O30\n1.0\n6.036106 0.000000 0.000000\n0.000000 10.643873 0.000000\n0.000000 5.272482 9.253562\nCa Y Mn B O\n6 2 6 8 30\ndirect\n0.500000 0.848792 0.263607 Ca\n0.000000 0.686925 0.137590 Ca\n0.500000 0.262860 0.890181 Ca\n0.000000 0.178277 0.686494 Ca\n0.000000 0.333318 0.332039 Ca\n0.000000 0.134918 0.175221 Ca\n0.500000 0.894367 0.848325 Y\n0.500000 0.664883 0.666986 Y\n0.250869 0.000216 0.497891 Mn\n0.252353 0.498569 0.501255 Mn\n0.747647 0.498569 0.501255 Mn\n0.252017 0.502860 0.999705 Mn\n0.747983 0.502860 0.999705 Mn\n0.749131 0.000216 0.497891 Mn\n0.000000 0.785508 0.769848 B\n0.257599 0.997805 0.997749 B\n0.742401 0.997805 0.997749 B\n0.000000 0.765742 0.453155 B\n0.000000 0.452594 0.782040 B\n0.500000 0.547682 0.220733 B\n0.500000 0.231282 0.550518 B\n0.500000 0.220726 0.231588 B\n0.205528 0.832927 0.699221 O\n0.794472 0.832927 0.699221 O\n0.500000 0.898682 0.476289 O\n0.000000 0.689206 0.915125 O\n0.000000 0.912628 0.399977 O\n0.500000 0.632885 0.899877 O\n0.204435 0.694239 0.479754 O\n0.795565 0.694239 0.479754 O\n0.204914 0.480908 0.826141 O\n0.795086 0.480908 0.826141 O\n0.275768 0.849504 0.055195 O\n0.724232 0.849504 0.055195 O\n0.500000 0.473596 0.626163 O\n0.500000 0.596478 0.319669 O\n0.000000 0.396416 0.690814 O\n0.000000 0.522967 0.384067 O\n0.701398 0.522397 0.173216 O\n0.298602 0.522397 0.173216 O\n0.700847 0.303478 0.522980 O\n0.299153 0.303478 0.522980 O\n0.274266 0.079191 0.848749 O\n0.725734 0.079191 0.848749 O\n0.000000 0.384256 0.091157 O\n0.500000 0.081395 0.604609 O\n0.500000 0.320104 0.084587 O\n0.000000 0.094427 0.521621 O\n0.700859 0.172392 0.304440 O\n0.299141 0.172392 0.304440 O\n0.266955 0.060059 0.082563 O\n0.733045 0.060059 0.082563 O\n",
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"formula_full": "Ca6 Y2 Mn6 B8 O30",
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{
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"structure_string": "Hg2 Mo2 O8\n1.0\n3.167670 5.712540 0.000000\n-3.167670 5.712540 0.000000\n0.000000 1.973920 4.896418\nHg Mo O\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.184448 0.815552 0.250000 Mo\n0.815552 0.184448 0.750000 Mo\n0.469336 0.757643 0.032160 O\n0.242357 0.530664 0.467840 O\n0.530664 0.242357 0.967840 O\n0.757643 0.469336 0.532160 O\n0.008008 0.187771 0.968880 O\n0.812229 0.991992 0.531120 O\n0.991992 0.812229 0.031120 O\n0.187771 0.008008 0.468880 O\n",
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"formula_full": "Hg2 Mo2 O8",
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{
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"created_at": "2022-09-04T14:40:28.929614Z",
"structure_string": "Tb4 S4 Br4\n1.0\n6.918132 0.000000 0.000000\n0.000000 6.799864 0.000000\n0.000000 1.095843 6.729331\nTb S Br\n4 4 4\ndirect\n0.964684 0.789859 0.319915 Tb\n0.035316 0.210141 0.680085 Tb\n0.464684 0.710141 0.680085 Tb\n0.535316 0.289859 0.319915 Tb\n0.739774 0.992123 0.554075 S\n0.260226 0.007877 0.445925 S\n0.239774 0.507877 0.445925 S\n0.760226 0.492123 0.554075 S\n0.616100 0.712203 0.084305 Br\n0.383900 0.287797 0.915695 Br\n0.116100 0.787797 0.915695 Br\n0.883900 0.212203 0.084305 Br\n",
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{
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}