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{
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{
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{
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"structure_string": "Nd4 Zr4 N4 O8\n1.0\n5.955005 0.000000 0.000000\n0.000000 5.766234 0.000000\n0.000000 5.665693 8.222691\nNd Zr N O\n4 4 4 8\ndirect\n0.448929 0.779276 0.741946 Nd\n0.948929 0.220724 0.758054 Nd\n0.551071 0.220724 0.258054 Nd\n0.051071 0.779276 0.241946 Nd\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.204425 0.854685 0.941516 N\n0.704425 0.145315 0.558484 N\n0.795575 0.145315 0.058484 N\n0.295575 0.854685 0.441516 N\n0.041161 0.633732 0.750060 O\n0.541161 0.366268 0.749940 O\n0.958839 0.366268 0.249940 O\n0.458839 0.633732 0.250060 O\n0.792922 0.773039 0.433537 O\n0.292922 0.226961 0.066463 O\n0.207078 0.226961 0.566463 O\n0.707078 0.773039 0.933537 O\n",
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"formula_full": "Nd4 Zr4 N4 O8",
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"updated_at": "2021-11-28T01:35:43.640000Z",
"spacegroup": 14
},
{
"id": "mp-1020703",
"created_at": "2022-09-04T14:42:08.903765Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n4.566324 2.841585 0.000000\n-4.566324 2.841585 0.000000\n0.000000 0.041418 5.033787\nSi Ge N O\n2 2 4 2\ndirect\n0.668328 0.016467 0.591697 Si\n0.016467 0.668328 0.591697 Si\n0.967219 0.324597 0.086653 Ge\n0.324597 0.967219 0.086653 Ge\n0.060712 0.657787 0.252380 N\n0.657787 0.060712 0.252380 N\n0.882648 0.337159 0.732336 N\n0.337159 0.882648 0.732336 N\n0.259763 0.259763 0.139409 O\n0.806021 0.806021 0.666460 O\n",
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"formula_full": "Si2 Ge2 N4 O2",
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"spacegroup": 8
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{
"id": "mp-1223472",
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"structure_string": "K1 Fe1 Cu1 S2\n1.0\n-1.915676 1.915676 6.317024\n1.915676 -1.915676 6.317024\n1.915676 1.915676 -6.317024\nK Fe Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Cu\n0.652230 0.652230 0.000000 S\n0.347770 0.347770 0.000000 S\n",
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"elements": [
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"volume": 92.72922602250512,
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"formula_full": "K1 Fe1 Cu1 S2",
"formula_reduced": "KFeCuS2",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:35:33.797000Z",
"spacegroup": 119
},
{
"id": "mp-1226491",
"created_at": "2022-09-04T14:40:05.633167Z",
"structure_string": "Ce1 Si2 Ru1 Rh1\n1.0\n-2.083133 2.083133 4.980746\n2.083133 -2.083133 4.980746\n2.083133 2.083133 -4.980746\nCe Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.627684 0.627684 0.000000 Si\n0.372316 0.372316 0.000000 Si\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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"density": 7.687862676036608,
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"volume": 86.45465536432242,
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"formula_full": "Ce1 Si2 Ru1 Rh1",
"formula_reduced": "CeSi2RuRh",
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"updated_at": "2021-11-28T01:34:45.640000Z",
"spacegroup": 119
},
{
"id": "mp-552454",
"created_at": "2022-09-04T14:40:05.662700Z",
"structure_string": "Sr2 Ta2 N2 O4\n1.0\n-2.838246 2.838246 4.126300\n2.838246 -2.838246 4.126300\n2.838246 2.838246 -4.126300\nSr Ta N O\n2 2 2 4\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.750000 0.750000 0.000000 N\n0.250000 0.250000 0.000000 N\n0.794572 0.294572 0.089145 O\n0.294572 0.205428 0.500000 O\n0.205428 0.705428 0.910855 O\n0.705428 0.794572 0.500000 O\n",
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"elements": [
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],
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"volume": 132.95995521236784,
"volume_molar": 8.007035657321747,
"formula_full": "Sr2 Ta2 N2 O4",
"formula_reduced": "SrTaNO2",
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"energy": -90.59841215,
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"updated_at": "2021-11-28T01:34:49.523000Z",
"spacegroup": 140
},
{
"id": "mp-643069",
"created_at": "2022-09-04T14:40:05.388047Z",
"structure_string": "Li8 H4 I4 O4\n1.0\n5.651369 0.000000 0.000000\n0.000000 6.674553 0.000000\n0.000000 0.000000 10.491908\nLi H I O\n8 4 4 4\ndirect\n0.000227 0.560817 0.889323 Li\n0.499773 0.939183 0.389323 Li\n0.500227 0.439183 0.110677 Li\n0.999773 0.060817 0.610677 Li\n0.999773 0.439183 0.110677 Li\n0.500227 0.060817 0.610677 Li\n0.499773 0.560817 0.889323 Li\n0.000227 0.939183 0.389323 Li\n0.250000 0.774159 0.544196 H\n0.250000 0.725841 0.044196 H\n0.750000 0.225841 0.455804 H\n0.750000 0.274159 0.955804 H\n0.250000 0.415993 0.674707 I\n0.250000 0.084007 0.174707 I\n0.750000 0.584007 0.325293 I\n0.750000 0.915993 0.825293 I\n0.250000 0.915973 0.518849 O\n0.250000 0.584027 0.018849 O\n0.750000 0.084027 0.481151 O\n0.750000 0.415973 0.981151 O\n",
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"chemical_system": "H-I-Li-O",
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"formula_full": "Li8 H4 I4 O4",
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{
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"structure_string": "Mn1 Tl1 Cu1 Se2\n1.0\n-2.012291 2.012291 7.158324\n2.012291 -2.012291 7.158324\n2.012291 2.012291 -7.158324\nMn Tl Cu Se\n1 1 1 2\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.500000 Cu\n0.641503 0.641503 0.000000 Se\n0.358497 0.358497 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:39:58.296234Z",
"structure_string": "K2 Na2 Zn2 O4\n1.0\n4.898576 3.556049 0.000000\n-4.898576 3.556049 0.000000\n0.000000 3.342950 4.517512\nK Na Zn O\n2 2 2 4\ndirect\n0.123808 0.876192 0.750000 K\n0.876192 0.123808 0.250000 K\n0.229439 0.770561 0.250000 Na\n0.770561 0.229439 0.750000 Na\n0.489684 0.510316 0.750000 Zn\n0.510316 0.489684 0.250000 Zn\n0.573563 0.787955 0.867240 O\n0.212045 0.426437 0.632760 O\n0.787955 0.573563 0.367240 O\n0.426437 0.212045 0.132760 O\n",
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"density": 3.365593308167173,
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"volume": 157.3862898158647,
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"formula_full": "K2 Na2 Zn2 O4",
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:39:58.929390Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n8.179197 0.000000 0.000000\n0.000000 5.730442 0.000000\n0.000000 0.083094 5.739938\nSr Ta N O\n4 4 4 8\ndirect\n0.000000 0.992904 0.994202 Sr\n0.000000 0.492740 0.488957 Sr\n0.500000 0.512280 0.491109 Sr\n0.500000 0.015510 0.995353 Sr\n0.242140 0.494145 0.986676 Ta\n0.757860 0.494145 0.986676 Ta\n0.258882 0.007466 0.502242 Ta\n0.741118 0.007466 0.502242 Ta\n0.500000 0.001854 0.460974 N\n0.263585 0.270578 0.730261 N\n0.736415 0.270578 0.730261 N\n0.000000 0.517062 0.969450 N\n0.500000 0.491573 0.050181 O\n0.774079 0.224147 0.227728 O\n0.225921 0.224147 0.227728 O\n0.234620 0.722033 0.281629 O\n0.765380 0.722033 0.281629 O\n0.000000 0.986492 0.535351 O\n0.274808 0.775249 0.778892 O\n0.725192 0.775249 0.778892 O\n",
"nsites": 20,
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"volume": 269.0332704808559,
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"formula_full": "Sr4 Ta4 N4 O8",
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},
{
"id": "mp-1219564",
"created_at": "2022-09-04T14:48:31.565333Z",
"structure_string": "Rb1 Co1 Cu1 S2\n1.0\n-1.953651 1.953651 6.518498\n1.953651 -1.953651 6.518498\n1.953651 1.953651 -6.518498\nRb Co Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Cu\n0.659582 0.659582 0.000000 S\n0.340418 0.340418 0.000000 S\n",
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"volume": 99.51796710581344,
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"formula_full": "Rb1 Co1 Cu1 S2",
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]
}