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{
"id": "mp-1192848",
"created_at": "2022-09-04T14:39:08.801182Z",
"structure_string": "U8 Mn1 S17\n1.0\n6.505597 4.156854 -1.323611\n6.505597 -4.156854 -1.323611\n-0.000567 0.000000 -10.293352\nU Mn S\n8 1 17\ndirect\n0.817968 0.301385 0.298635 U\n0.301385 0.817968 0.298635 U\n0.182032 0.698615 0.701365 U\n0.698615 0.182032 0.701365 U\n0.796580 0.796580 0.456313 U\n0.203420 0.203420 0.543687 U\n0.317663 0.317663 0.016402 U\n0.682337 0.682337 0.983598 U\n0.000000 0.000000 0.000000 Mn\n0.179460 0.566830 0.464874 S\n0.566830 0.179460 0.464874 S\n0.820540 0.433170 0.535126 S\n0.433170 0.820540 0.535126 S\n0.942097 0.327361 0.033923 S\n0.327361 0.942097 0.033923 S\n0.057903 0.672639 0.966077 S\n0.672639 0.057903 0.966077 S\n0.941533 0.941533 0.228070 S\n0.058467 0.058467 0.771930 S\n0.788046 0.788046 0.720143 S\n0.211954 0.211954 0.279857 S\n0.698466 0.698466 0.244584 S\n0.301534 0.301534 0.755416 S\n0.478340 0.478340 0.170037 S\n0.521660 0.521660 0.829963 S\n0.000000 0.000000 0.500000 S\n",
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"formula_full": "U8 Mn1 S17",
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},
{
"id": "mp-1190002",
"created_at": "2022-09-04T14:39:08.833465Z",
"structure_string": "Pr4 Co6 Ge10\n1.0\n5.988405 5.687472 0.000000\n-5.988405 5.687472 0.000000\n0.000000 2.975659 5.090613\nPr Co Ge\n4 6 10\ndirect\n0.871192 0.598082 0.765226 Pr\n0.401918 0.128808 0.734774 Pr\n0.128808 0.401918 0.234774 Pr\n0.598082 0.871192 0.265226 Pr\n0.260163 0.536077 0.614304 Co\n0.463923 0.739837 0.885696 Co\n0.739837 0.463923 0.385696 Co\n0.536077 0.260163 0.114304 Co\n0.002634 0.997366 0.750000 Co\n0.997365 0.002635 0.250000 Co\n0.067112 0.257547 0.834842 Ge\n0.742453 0.932888 0.665158 Ge\n0.932888 0.742453 0.165158 Ge\n0.257547 0.067112 0.334842 Ge\n0.222771 0.777229 0.750000 Ge\n0.777229 0.222771 0.250000 Ge\n0.505200 0.494800 0.750000 Ge\n0.494800 0.505200 0.250000 Ge\n0.769074 0.230926 0.750000 Ge\n0.230926 0.769074 0.250000 Ge\n",
"nsites": 20,
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"elements": [
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"density": 7.870867155267862,
"density_atomic": 0.05767657752836162,
"volume": 346.76121325273317,
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"formula_full": "Pr4 Co6 Ge10",
"formula_reduced": "Pr2Co3Ge5",
"formula_anonymous": "A2B3C5",
"energy": -119.47539482,
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"updated_at": "2021-11-28T01:34:45.253000Z",
"spacegroup": 15
},
{
"id": "mp-34656",
"created_at": "2022-09-04T14:39:08.872282Z",
"structure_string": "Cd2 C4 N4\n1.0\n6.482929 0.000000 0.000000\n0.000000 6.482929 0.000000\n0.000000 0.000000 6.430303\nCd C N\n2 4 4\ndirect\n0.000000 0.000000 0.262839 Cd\n0.500000 0.500000 0.762839 Cd\n0.203748 0.796252 0.444733 C\n0.796252 0.203748 0.444733 C\n0.703748 0.703748 0.944733 C\n0.296252 0.296252 0.944733 C\n0.808010 0.808010 0.048847 N\n0.191990 0.191990 0.048847 N\n0.691990 0.308010 0.548847 N\n0.308010 0.691990 0.548847 N\n",
"nsites": 10,
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],
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"density": 2.0208212999869333,
"density_atomic": 0.03700207096664395,
"volume": 270.2551435300647,
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"formula_full": "Cd2 C4 N4",
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"formula_anonymous": "AB2C2",
"energy": -70.02244413,
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"updated_at": "2021-11-28T01:34:40.497000Z",
"spacegroup": 102
},
{
"id": "mp-28932",
"created_at": "2022-09-04T14:39:08.068564Z",
"structure_string": "Sn16 O4 F24\n1.0\n5.127636 0.000000 0.000000\n0.000000 10.933930 0.000000\n0.000000 0.000000 16.583331\nSn O F\n16 4 24\ndirect\n0.466095 0.591583 0.517820 Sn\n0.966095 0.908417 0.482180 Sn\n0.533905 0.091583 0.982180 Sn\n0.033905 0.408417 0.017820 Sn\n0.462385 0.470351 0.190430 Sn\n0.962385 0.029649 0.809570 Sn\n0.537615 0.970351 0.309570 Sn\n0.037615 0.529649 0.690430 Sn\n0.964223 0.701352 0.315375 Sn\n0.464223 0.798648 0.684625 Sn\n0.035777 0.201352 0.184625 Sn\n0.535777 0.298648 0.815375 Sn\n0.870711 0.305104 0.410077 Sn\n0.370711 0.194896 0.589923 Sn\n0.129289 0.805104 0.089923 Sn\n0.629289 0.694896 0.910077 Sn\n0.175096 0.364652 0.133445 O\n0.675096 0.135348 0.866555 O\n0.824904 0.864652 0.366555 O\n0.324904 0.635348 0.633445 O\n0.658099 0.475104 0.076959 F\n0.158099 0.024896 0.923041 F\n0.341901 0.975104 0.423041 F\n0.841901 0.524896 0.576959 F\n0.196701 0.620217 0.120964 F\n0.696701 0.879783 0.879036 F\n0.803299 0.120217 0.379036 F\n0.303299 0.379783 0.620964 F\n0.734048 0.233918 0.534729 F\n0.234048 0.266082 0.465271 F\n0.265952 0.733918 0.965271 F\n0.765952 0.766082 0.034729 F\n0.365583 0.706285 0.796376 F\n0.865583 0.793715 0.203624 F\n0.634417 0.206285 0.703624 F\n0.134417 0.293715 0.296376 F\n0.638959 0.769898 0.538558 F\n0.138959 0.730102 0.461442 F\n0.361041 0.269898 0.961442 F\n0.861041 0.230102 0.038558 F\n0.839052 0.719044 0.705499 F\n0.339052 0.780956 0.294501 F\n0.160948 0.219044 0.794501 F\n0.660948 0.280956 0.205499 F\n",
"nsites": 44,
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"elements": [
"Sn",
"O",
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],
"chemical_system": "F-O-Sn",
"density": 4.320928072041695,
"density_atomic": 0.04732465211088452,
"volume": 929.7479862483794,
"volume_molar": 12.725166464805193,
"formula_full": "Sn16 O4 F24",
"formula_reduced": "Sn4OF6",
"formula_anonymous": "AB4C6",
"energy": -235.62942385,
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"updated_at": "2021-11-28T01:34:30.536000Z",
"spacegroup": 19
},
{
"id": "mp-1094065",
"created_at": "2022-09-04T14:39:08.097213Z",
"structure_string": "Sr2 Co2 O5\n1.0\n5.600331 0.000000 0.000000\n0.000000 5.600331 0.000000\n0.000000 0.000000 3.708674\nSr Co O\n2 2 5\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.728746 0.271254 0.500000 O\n0.271254 0.728746 0.500000 O\n0.000000 0.000000 0.000000 O\n0.728746 0.728746 0.500000 O\n0.271254 0.271254 0.500000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.3263811464052795,
"density_atomic": 0.07737425091348768,
"volume": 116.31776584257881,
"volume_molar": 7.783132875474774,
"formula_full": "Sr2 Co2 O5",
"formula_reduced": "Sr2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -61.32133568,
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"updated_at": "2021-11-28T01:34:30.250000Z",
"spacegroup": 123
},
{
"id": "mp-1039915",
"created_at": "2022-09-04T14:39:08.138663Z",
"structure_string": "Na1 Mg30 Si1 O32\n1.0\n8.554954 0.000000 0.000000\n0.000000 8.554954 0.000000\n0.000000 0.000000 8.530427\nNa Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251579 0.000000 0.253685 Mg\n0.251579 0.000000 0.746315 Mg\n0.748421 0.000000 0.253685 Mg\n0.748421 0.000000 0.746315 Mg\n0.250454 0.500000 0.251307 Mg\n0.250454 0.500000 0.748693 Mg\n0.749546 0.500000 0.251307 Mg\n0.749546 0.500000 0.748693 Mg\n0.000000 0.251579 0.253685 Mg\n0.000000 0.251579 0.746315 Mg\n0.500000 0.250454 0.251307 Mg\n0.500000 0.250454 0.748693 Mg\n0.000000 0.748421 0.253685 Mg\n0.000000 0.748421 0.746315 Mg\n0.500000 0.749546 0.251307 Mg\n0.500000 0.749546 0.748693 Mg\n0.250935 0.250935 0.000000 Mg\n0.249365 0.249365 0.500000 Mg\n0.749065 0.250935 0.000000 Mg\n0.750635 0.249365 0.500000 Mg\n0.250935 0.749065 0.000000 Mg\n0.249365 0.750635 0.500000 Mg\n0.749065 0.749065 0.000000 Mg\n0.750635 0.750635 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.224223 0.000000 O\n0.000000 0.261230 0.500000 O\n0.500000 0.246723 0.000000 O\n0.500000 0.251483 0.500000 O\n0.000000 0.775777 0.000000 O\n0.000000 0.738770 0.500000 O\n0.500000 0.753277 0.000000 O\n0.500000 0.748517 0.500000 O\n0.248800 0.248800 0.248829 O\n0.248800 0.248800 0.751171 O\n0.751200 0.248800 0.248829 O\n0.751200 0.248800 0.751171 O\n0.248800 0.751200 0.248829 O\n0.248800 0.751200 0.751171 O\n0.751200 0.751200 0.248829 O\n0.751200 0.751200 0.751171 O\n0.000000 0.000000 0.212383 O\n0.000000 0.000000 0.787617 O\n0.500000 0.000000 0.243366 O\n0.500000 0.000000 0.756634 O\n0.000000 0.500000 0.243366 O\n0.000000 0.500000 0.756634 O\n0.500000 0.500000 0.248044 O\n0.500000 0.500000 0.751956 O\n0.224223 0.000000 0.000000 O\n0.261230 0.000000 0.500000 O\n0.775777 0.000000 0.000000 O\n0.738770 0.000000 0.500000 O\n0.246723 0.500000 0.000000 O\n0.251483 0.500000 0.500000 O\n0.753277 0.500000 0.000000 O\n0.748517 0.500000 0.500000 O\n",
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],
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"density_atomic": 0.10251179680742026,
"volume": 624.3183905968508,
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"formula_full": "Na1 Mg30 Si1 O32",
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"energy": -403.00076416,
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"spacegroup": 123
},
{
"id": "mp-758147",
"created_at": "2022-09-04T14:39:08.177832Z",
"structure_string": "Li4 Cu4 P12 O36\n1.0\n7.978694 0.000000 0.000000\n0.000000 8.790893 0.000000\n0.000000 0.000000 12.391293\nLi Cu P O\n4 4 12 36\ndirect\n0.004215 0.363832 0.994709 Li\n0.495785 0.636168 0.494709 Li\n0.504215 0.136168 0.005291 Li\n0.995785 0.863832 0.505291 Li\n0.163266 0.207680 0.624472 Cu\n0.336734 0.792320 0.124472 Cu\n0.663266 0.292320 0.375528 Cu\n0.836734 0.707680 0.875528 Cu\n0.192457 0.002642 0.322342 P\n0.170659 0.491105 0.189515 P\n0.226602 0.681732 0.886525 P\n0.273398 0.318268 0.386525 P\n0.329341 0.508895 0.689515 P\n0.307543 0.997358 0.822342 P\n0.692457 0.497358 0.677658 P\n0.670659 0.008895 0.810485 P\n0.726602 0.818268 0.113475 P\n0.773398 0.181732 0.613475 P\n0.829341 0.991105 0.310485 P\n0.807543 0.502642 0.177658 P\n0.991972 0.578211 0.189049 O\n0.060909 0.599226 0.893826 O\n0.152953 0.399607 0.301583 O\n0.200124 0.386433 0.708907 O\n0.192951 0.845398 0.832139 O\n0.235594 0.938206 0.213265 O\n0.200998 0.908060 0.422476 O\n0.184321 0.384232 0.096239 O\n0.165577 0.300131 0.485423 O\n0.334423 0.699869 0.985423 O\n0.315679 0.615768 0.596239 O\n0.299002 0.091940 0.922476 O\n0.264406 0.061794 0.713265 O\n0.307049 0.154602 0.332139 O\n0.299876 0.613567 0.208907 O\n0.347047 0.600393 0.801583 O\n0.439091 0.400774 0.393826 O\n0.508028 0.421789 0.689049 O\n0.491972 0.921789 0.810951 O\n0.560909 0.900774 0.106174 O\n0.652953 0.100393 0.698417 O\n0.700124 0.113567 0.291093 O\n0.692951 0.654602 0.167861 O\n0.735594 0.561794 0.786735 O\n0.700998 0.591940 0.577524 O\n0.684321 0.115768 0.903761 O\n0.665577 0.199869 0.514577 O\n0.834423 0.800131 0.014577 O\n0.815679 0.884232 0.403761 O\n0.799002 0.408060 0.077524 O\n0.764406 0.438206 0.286735 O\n0.807049 0.345398 0.667861 O\n0.799876 0.886433 0.791093 O\n0.847047 0.899607 0.198417 O\n0.939091 0.099226 0.606174 O\n0.008028 0.078211 0.310951 O\n",
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],
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"formula_full": "Li4 Cu4 P12 O36",
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{
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{
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{
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{
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}