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{
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"results": [
{
"id": "mp-1221455",
"created_at": "2022-09-04T14:41:46.552085Z",
"structure_string": "Mo1 Cl2 O1\n1.0\n-1.843059 1.932217 6.521595\n1.843059 -1.932217 6.521595\n1.843059 1.932217 -6.521595\nMo Cl O\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.868973 0.368973 0.500000 Cl\n0.131027 0.631027 0.500000 Cl\n0.500000 0.000000 0.500000 O\n",
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"O"
],
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"volume": 92.89855381318714,
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"formula_full": "Mo1 Cl2 O1",
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{
"id": "mp-3677",
"created_at": "2022-09-04T14:41:46.566830Z",
"structure_string": "Mg4 Si4 N8\n1.0\n5.030545 0.000000 0.000000\n0.000000 5.310046 0.000000\n0.000000 0.000000 6.503645\nMg Si N\n4 4 8\ndirect\n0.988576 0.584668 0.877199 Mg\n0.488576 0.915332 0.377199 Mg\n0.488576 0.415332 0.122801 Mg\n0.988576 0.084668 0.622801 Mg\n0.000067 0.069839 0.125446 Si\n0.500067 0.930161 0.874554 Si\n0.500067 0.430161 0.625446 Si\n0.000067 0.569839 0.374554 Si\n0.410800 0.609688 0.844182 N\n0.910800 0.390312 0.155818 N\n0.910800 0.890312 0.344182 N\n0.410800 0.109688 0.655818 N\n0.346577 0.548014 0.404881 N\n0.346577 0.048014 0.095119 N\n0.846577 0.951986 0.904881 N\n0.846577 0.451986 0.595119 N\n",
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"elements": [
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si",
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"volume": 173.72813159837423,
"volume_molar": 6.538845390357585,
"formula_full": "Mg4 Si4 N8",
"formula_reduced": "MgSiN2",
"formula_anonymous": "ABC2",
"energy": -116.46551429,
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},
{
"id": "mp-1184496",
"created_at": "2022-09-04T14:41:46.567384Z",
"structure_string": "Gd6 Lu2\n1.0\n3.575225 -6.192471 0.000000\n3.575225 6.192471 0.000000\n0.000000 0.000000 5.712338\nGd Lu\n6 2\ndirect\n0.832186 0.167814 0.750000 Gd\n0.335628 0.167814 0.750000 Gd\n0.832186 0.664372 0.750000 Gd\n0.167814 0.832186 0.250000 Gd\n0.664372 0.832186 0.250000 Gd\n0.167814 0.335628 0.250000 Gd\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
"nsites": 8,
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"elements": [
"Gd",
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],
"chemical_system": "Gd-Lu",
"density": 8.491455108499869,
"density_atomic": 0.03162851011386993,
"volume": 252.93635303079895,
"volume_molar": 19.04022901590655,
"formula_full": "Gd6 Lu2",
"formula_reduced": "Gd3Lu",
"formula_anonymous": "AB3",
"energy": -93.54016383,
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"updated_at": "2021-11-28T01:35:25.552000Z",
"spacegroup": 194
},
{
"id": "mp-709723",
"created_at": "2022-09-04T14:41:46.571436Z",
"structure_string": "Al8 P12 H68 C16 N8 O48\n1.0\n2.538806 9.362435 0.000000\n-2.538806 9.362435 0.000000\n0.000000 5.145878 35.576579\nAl P H C N O\n8 12 68 16 8 48\ndirect\n0.509236 0.069203 0.376233 Al\n0.930797 0.490764 0.123767 Al\n0.490764 0.930797 0.623767 Al\n0.069203 0.509236 0.876233 Al\n0.880504 0.318855 0.395668 Al\n0.681145 0.119496 0.104332 Al\n0.119496 0.681145 0.604332 Al\n0.318855 0.880504 0.895668 Al\n0.756956 0.154423 0.362259 P\n0.845577 0.243044 0.137741 P\n0.243044 0.845577 0.637741 P\n0.154423 0.756956 0.862259 P\n0.437330 0.866716 0.436005 P\n0.133284 0.562671 0.063995 P\n0.562671 0.133284 0.563995 P\n0.866716 0.437329 0.936005 P\n0.954543 0.520722 0.336982 P\n0.479278 0.045457 0.163018 P\n0.045457 0.479278 0.663018 P\n0.520722 0.954543 0.836982 P\n0.338675 0.034863 0.237210 H\n0.965137 0.661325 0.262790 H\n0.661325 0.965137 0.762790 H\n0.034863 0.338675 0.737210 H\n0.120624 0.249717 0.272870 H\n0.750283 0.879376 0.227130 H\n0.879376 0.750283 0.727130 H\n0.249717 0.120624 0.772870 H\n0.686475 0.569525 0.499643 H\n0.430475 0.313525 0.000357 H\n0.313525 0.430475 0.500357 H\n0.569525 0.686475 0.999643 H\n0.029558 0.237646 0.497511 H\n0.762354 0.970442 0.002489 H\n0.970442 0.762354 0.502489 H\n0.237646 0.029558 0.997511 H\n0.358483 0.567873 0.339332 H\n0.432127 0.641517 0.160668 H\n0.641517 0.432127 0.660668 H\n0.567873 0.358483 0.839332 H\n0.884399 0.395829 0.219353 H\n0.604171 0.115601 0.280647 H\n0.115601 0.604171 0.780647 H\n0.395829 0.884399 0.719353 H\n0.828378 0.312813 0.259267 H\n0.687187 0.171622 0.240733 H\n0.171622 0.687187 0.740733 H\n0.312813 0.828378 0.759267 H\n0.064398 0.080134 0.221763 H\n0.919866 0.935602 0.278237 H\n0.935602 0.919866 0.778237 H\n0.080134 0.064398 0.721763 H\n0.507985 0.790824 0.296932 H\n0.209176 0.492015 0.203068 H\n0.492015 0.209176 0.703068 H\n0.790824 0.507985 0.796932 H\n0.440398 0.714949 0.269003 H\n0.285051 0.559602 0.230997 H\n0.559602 0.285051 0.730997 H\n0.714949 0.440398 0.769003 H\n0.206835 0.945002 0.306424 H\n0.054998 0.793165 0.193576 H\n0.793165 0.054998 0.693576 H\n0.945002 0.206835 0.806424 H\n0.936389 0.522430 0.527239 H\n0.477570 0.063611 0.972761 H\n0.063611 0.477570 0.472761 H\n0.522430 0.936389 0.027239 H\n0.080260 0.261835 0.559039 H\n0.738165 0.919740 0.940961 H\n0.919740 0.738165 0.440961 H\n0.261835 0.080260 0.059039 H\n0.720548 0.606513 0.561360 H\n0.393487 0.279452 0.938640 H\n0.279452 0.393487 0.438640 H\n0.606513 0.720548 0.061360 H\n0.770034 0.251942 0.512585 H\n0.748058 0.229966 0.987415 H\n0.229966 0.748058 0.487415 H\n0.251942 0.770034 0.012585 H\n0.620525 0.446501 0.552987 H\n0.553499 0.379475 0.947013 H\n0.379475 0.553499 0.447013 H\n0.446501 0.620525 0.052987 H\n0.977867 0.103299 0.550604 H\n0.896701 0.022133 0.949396 H\n0.022133 0.896701 0.449396 H\n0.103299 0.977867 0.050604 H\n0.979277 0.231356 0.238315 C\n0.768644 0.020723 0.261685 C\n0.020723 0.768644 0.761685 C\n0.231356 0.979277 0.738315 C\n0.348263 0.873588 0.284379 C\n0.126412 0.651737 0.215621 C\n0.651737 0.126412 0.715621 C\n0.873588 0.348263 0.784379 C\n0.901804 0.448400 0.542789 C\n0.551600 0.098196 0.957211 C\n0.098196 0.551600 0.457211 C\n0.448400 0.901804 0.042789 C\n0.801812 0.291516 0.534185 C\n0.708484 0.198188 0.965815 C\n0.198188 0.708484 0.465815 C\n0.291516 0.801812 0.034185 C\n0.200250 0.102799 0.257815 N\n0.897201 0.799750 0.242185 N\n0.799750 0.897201 0.742185 N\n0.102799 0.200250 0.757815 N\n0.854852 0.390198 0.515508 N\n0.609802 0.145148 0.984492 N\n0.145148 0.609802 0.484492 N\n0.390198 0.854852 0.015508 N\n0.034586 0.901665 0.344452 O\n0.098335 0.965414 0.155548 O\n0.965414 0.098335 0.655548 O\n0.901665 0.034586 0.844452 O\n0.360113 0.921072 0.477724 O\n0.078928 0.639887 0.022276 O\n0.639887 0.078928 0.522276 O\n0.921072 0.360113 0.977724 O\n0.694824 0.553051 0.430934 O\n0.446949 0.305176 0.069066 O\n0.305176 0.446949 0.569066 O\n0.553051 0.694824 0.930934 O\n0.172180 0.384993 0.362352 O\n0.615007 0.827820 0.137648 O\n0.827820 0.615007 0.637648 O\n0.384993 0.172180 0.862352 O\n0.045189 0.454851 0.295902 O\n0.545149 0.954811 0.204098 O\n0.954811 0.545149 0.704098 O\n0.454851 0.045189 0.795902 O\n0.884325 0.426285 0.352548 O\n0.573715 0.115675 0.147452 O\n0.115675 0.573715 0.647452 O\n0.426285 0.884325 0.852548 O\n0.211585 0.008175 0.412268 O\n0.991825 0.788415 0.087732 O\n0.788415 0.991825 0.587732 O\n0.008175 0.211585 0.912268 O\n0.640946 0.116041 0.384970 O\n0.883959 0.359054 0.115030 O\n0.359054 0.883959 0.615030 O\n0.116041 0.640946 0.884970 O\n0.509729 0.957611 0.419456 O\n0.042389 0.490271 0.080544 O\n0.490271 0.042389 0.580544 O\n0.957611 0.509729 0.919456 O\n0.694197 0.834543 0.341517 O\n0.165457 0.305803 0.158483 O\n0.305803 0.165457 0.658483 O\n0.834543 0.694197 0.841517 O\n0.739770 0.277537 0.390816 O\n0.722463 0.260230 0.109184 O\n0.260230 0.722463 0.609184 O\n0.277537 0.739770 0.890816 O\n0.548506 0.383228 0.330202 O\n0.616772 0.451494 0.169798 O\n0.451494 0.616772 0.669798 O\n0.383228 0.548506 0.830202 O\n",
"nsites": 160,
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"elements": [
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"H",
"C",
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],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.696871769968278,
"density_atomic": 0.09460355811553203,
"volume": 1691.2683115428315,
"volume_molar": 6.365659896899039,
"formula_full": "Al8 P12 H68 C16 N8 O48",
"formula_reduced": "Al2P3H17C4(NO6)2",
"formula_anonymous": "A2B2C3D4E12F17",
"energy": -1008.56778952,
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"spacegroup": 15
},
{
"id": "mp-1174670",
"created_at": "2022-09-04T14:41:46.574125Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.991954 0.000000 0.000000\n0.787730 6.556143 0.000000\n1.682324 0.343050 7.620686\nLi Mn Co O\n8 2 4 14\ndirect\n0.071506 0.852735 0.366858 Li\n0.784530 0.435611 0.916136 Li\n0.508722 0.986231 0.500399 Li\n0.935162 0.150158 0.637921 Li\n0.637189 0.710662 0.225064 Li\n0.368713 0.293473 0.778525 Li\n0.215726 0.571798 0.070770 Li\n0.718265 0.573607 0.570584 Li\n0.996282 0.999653 0.000997 Mn\n0.854818 0.285694 0.286209 Mn\n0.424456 0.142210 0.143310 Co\n0.140325 0.712518 0.705864 Co\n0.567516 0.847646 0.850489 Co\n0.283562 0.433906 0.434863 Co\n0.303637 0.883772 0.102166 O\n0.056678 0.435130 0.674796 O\n0.744644 0.018199 0.234155 O\n0.170896 0.153395 0.370784 O\n0.893044 0.738248 0.966034 O\n0.610374 0.283187 0.509431 O\n0.458372 0.591618 0.825639 O\n0.831920 0.857208 0.621844 O\n0.548097 0.402067 0.182889 O\n0.238436 0.002170 0.772500 O\n0.675750 0.127062 0.914533 O\n0.380222 0.708251 0.468076 O\n0.105139 0.263440 0.051507 O\n0.976019 0.540350 0.317658 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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},
{
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"created_at": "2022-09-04T14:41:46.578330Z",
"structure_string": "Rb3 Cr1 O8\n1.0\n-3.559172 3.559172 3.982673\n3.559172 -3.559172 3.982673\n3.559172 3.559172 -3.982673\nRb Cr O\n3 1 8\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.214670 0.214670 0.397643 O\n0.817027 0.817027 0.602357 O\n0.785330 0.182973 0.000000 O\n0.182973 0.785330 0.000000 O\n0.305394 0.305394 0.260024 O\n0.045370 0.045370 0.739976 O\n0.694606 0.954630 0.000000 O\n0.954630 0.694606 0.000000 O\n",
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"volume": 201.8053118886384,
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"formula_full": "Rb3 Cr1 O8",
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"spacegroup": 121
},
{
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"created_at": "2022-09-04T14:41:46.584861Z",
"structure_string": "Ce1 Cu2 Ge2\n1.0\n-2.076920 2.076920 5.110018\n2.076920 -2.076920 5.110018\n2.076920 2.076920 -5.110018\nCe Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.622133 0.622133 0.000000 Ge\n0.377867 0.377867 0.000000 Ge\n",
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{
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"structure_string": "V4 Cu2 P6 O24\n1.0\n8.626112 -0.007093 -0.005007\n4.338054 7.455948 -0.005007\n4.338054 2.492526 7.026984\nV Cu P O\n4 2 6 24\ndirect\n0.142252 0.142252 0.142252 V\n0.357748 0.357748 0.357748 V\n0.642252 0.642252 0.642252 V\n0.857748 0.857748 0.857748 V\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.039989 0.750000 0.460011 P\n0.460011 0.039989 0.750000 P\n0.750000 0.460011 0.039989 P\n0.250000 0.539989 0.960011 P\n0.539989 0.960011 0.250000 P\n0.960011 0.250000 0.539989 P\n0.124273 0.302289 0.504017 O\n0.302289 0.504017 0.124273 O\n0.058032 0.917017 0.269216 O\n0.504017 0.124273 0.302289 O\n0.004017 0.802289 0.624273 O\n0.230784 0.582983 0.441968 O\n0.269216 0.058032 0.917017 O\n0.441968 0.230784 0.582983 O\n0.197711 0.375727 0.995983 O\n0.582983 0.441968 0.230784 O\n0.082983 0.730784 0.941968 O\n0.375727 0.995983 0.197711 O\n0.624273 0.004017 0.802289 O\n0.917017 0.269216 0.058032 O\n0.417017 0.558032 0.769216 O\n0.802289 0.624273 0.004017 O\n0.558032 0.769216 0.417017 O\n0.730784 0.941968 0.082983 O\n0.769216 0.417017 0.558032 O\n0.995983 0.197711 0.375727 O\n0.495983 0.875727 0.697711 O\n0.941968 0.082983 0.730784 O\n0.697711 0.495983 0.875727 O\n0.875727 0.697711 0.495983 O\n",
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